Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_chlorobenzene.com Output=isavuconazole_2113413_B3LYP_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-46398.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= 46400. 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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 945 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2881 1386. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00888 SCF Done: E(RB3LYP) = -1754.74558187 A.U. after 19 cycles NFock= 19 Conv=0.56D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95231 -24.71012 -24.70997 -19.19315 -14.42954 Alpha occ. eigenvalues -- -14.36893 -14.36402 -14.34834 -14.33181 -10.30188 Alpha occ. eigenvalues -- -10.28861 -10.27870 -10.27234 -10.26755 -10.26237 Alpha occ. eigenvalues -- -10.25841 -10.25379 -10.24972 -10.24789 -10.24378 Alpha occ. eigenvalues -- -10.23776 -10.23487 -10.22967 -10.22516 -10.22399 Alpha occ. eigenvalues -- -10.22106 -10.21574 -10.20659 -10.20159 -10.18270 Alpha occ. eigenvalues -- -8.01222 -5.97590 -5.97228 -5.96993 -1.22182 Alpha occ. eigenvalues -- -1.21636 -1.08371 -1.06916 -0.99684 -0.91946 Alpha occ. eigenvalues -- -0.91265 -0.88831 -0.87305 -0.85143 -0.83569 Alpha occ. eigenvalues -- -0.83340 -0.80815 -0.77633 -0.77496 -0.75167 Alpha occ. eigenvalues -- -0.74435 -0.72155 -0.67363 -0.66285 -0.63676 Alpha occ. eigenvalues -- -0.63415 -0.61977 -0.61310 -0.60443 -0.59571 Alpha occ. eigenvalues -- -0.57912 -0.57042 -0.55224 -0.54605 -0.53776 Alpha occ. eigenvalues -- -0.52821 -0.51791 -0.50614 -0.50078 -0.49383 Alpha occ. eigenvalues -- -0.48064 -0.47258 -0.46683 -0.46282 -0.45938 Alpha occ. eigenvalues -- -0.45066 -0.44772 -0.44584 -0.43771 -0.43551 Alpha occ. eigenvalues -- -0.43038 -0.42842 -0.42081 -0.41756 -0.41149 Alpha occ. eigenvalues -- -0.41003 -0.39050 -0.38873 -0.37803 -0.37565 Alpha occ. eigenvalues -- -0.37298 -0.36684 -0.36381 -0.35126 -0.34258 Alpha occ. eigenvalues -- -0.33561 -0.32475 -0.32145 -0.31518 -0.30736 Alpha occ. eigenvalues -- -0.29548 -0.28574 -0.28071 -0.27195 -0.26243 Alpha occ. eigenvalues -- 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0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000039 -0.000076 -0.000000 0.004914 2 F 0.000000 -0.000000 -0.000000 -0.000867 -0.000158 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.018745 4 O 0.000000 0.000000 0.004628 0.008809 -0.000000 0.002899 5 H 0.000000 0.000000 -0.000165 0.000827 -0.000000 -0.000034 6 N 0.000000 -0.042825 -0.032172 0.000005 0.000000 -0.000000 7 N 0.000000 -0.049268 0.003640 -0.000041 -0.000000 -0.000006 8 N 0.000000 0.005627 -0.043003 0.000131 -0.000000 0.000020 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000373 10 N 0.893769 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398474 0.005283 -0.000007 0.000000 -0.000000 12 C 0.000000 0.005973 0.386184 0.000644 -0.000000 -0.000005 13 C 0.000000 -0.000147 0.001638 -0.000653 0.000000 -0.001087 14 C 0.000000 0.000002 -0.000201 -0.010455 0.000011 -0.027082 15 C -0.000000 0.000003 0.000098 -0.046033 0.000512 -0.009274 16 C 0.000000 0.000004 0.000042 0.352326 0.005726 -0.000238 17 C 0.000000 0.000001 0.000000 -0.020387 -0.042799 0.000010 18 C -0.000000 0.000000 0.000000 0.006709 0.359065 -0.000016 19 C -0.000000 0.000000 0.000000 -0.000033 -0.033800 0.000158 20 C 0.000000 -0.000000 -0.000004 0.004124 0.003065 0.000560 21 C -0.000000 -0.000000 0.000033 0.000565 0.000002 0.343447 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.027989 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000037 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000443 25 C 0.001124 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005216 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041585 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.217645 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041649 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004757 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.716836 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.552235 -0.000142 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000142 0.519441 0.000068 0.000000 -0.000001 34 H -0.000000 0.000000 0.000068 0.584980 -0.000148 -0.000029 35 H 0.000000 0.000000 0.000000 -0.000148 0.591052 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000029 0.000000 0.520893 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000221 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006455 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006644 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000093 42 H 0.000000 -0.000021 -0.000100 -0.000001 -0.000000 0.000687 43 H 0.000000 0.000006 0.001260 -0.000009 -0.000000 0.000073 37 38 39 40 41 42 1 S -0.027913 0.000010 -0.000000 -0.000000 0.000112 -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 0.013098 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002973 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000217 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000181 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004774 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027804 9 N 0.004424 -0.000008 0.000001 -0.000003 0.017582 0.000004 10 N 0.000000 -0.000001 0.000570 0.000541 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000039 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004189 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364254 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.027885 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006927 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000051 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000090 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001659 21 C -0.000088 0.000000 0.000000 -0.000000 -0.000045 -0.000620 22 C 0.002190 -0.000003 -0.000000 0.000000 -0.000339 0.000065 23 C 0.354684 0.004978 0.000006 0.000001 0.000584 0.000000 24 C -0.005863 -0.012295 -0.000180 -0.000176 -0.013006 -0.000000 25 C -0.006076 -0.035856 0.002965 0.003159 -0.040471 -0.000000 26 C 0.002637 0.366233 -0.030268 0.000568 0.005054 0.000000 27 C 0.000096 -0.033553 0.373748 0.004467 0.000487 -0.000000 28 C 0.000000 0.003640 -0.040536 -0.041598 0.003764 0.000000 29 C 0.000003 0.000556 0.004384 0.374602 -0.036420 0.000000 30 C -0.000227 0.005090 0.000625 -0.030418 0.371594 0.000000 31 C 0.000000 -0.000221 -0.006455 -0.006644 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000100 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000093 0.000687 37 H 0.487652 0.002332 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002332 0.583710 -0.005065 0.000016 -0.000145 0.000000 39 H -0.000002 -0.005065 0.565034 -0.000147 0.000015 0.000000 40 H 0.000000 0.000016 -0.000147 0.565536 -0.004919 0.000000 41 H -0.000010 -0.000145 0.000015 -0.004919 0.562477 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.528858 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020491 43 1 S 0.001118 2 F -0.000000 3 F 0.000127 4 O -0.001511 5 H -0.000284 6 N 0.000107 7 N 0.002656 8 N -0.036113 9 N -0.000029 10 N 0.000000 11 C -0.000225 12 C -0.000959 13 C 0.377618 14 C -0.038591 15 C 0.005639 16 C 0.000010 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000019 21 C -0.002399 22 C 0.001259 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 0.001260 34 H -0.000009 35 H -0.000000 36 H 0.000073 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020491 43 H 0.550561 Mulliken charges: 1 1 S 0.349786 2 F -0.299473 3 F -0.308625 4 O -0.566035 5 H 0.339660 6 N -0.492546 7 N -0.289563 8 N -0.270895 9 N -0.494014 10 N -0.516403 11 C 0.213337 12 C 0.291255 13 C -0.025823 14 C 0.185861 15 C 0.021952 16 C -0.199417 17 C 0.345975 18 C -0.177380 19 C -0.163862 20 C 0.296932 21 C -0.073341 22 C 0.089187 23 C -0.310974 24 C 0.290822 25 C 0.095604 26 C -0.130136 27 C -0.090537 28 C 0.101542 29 C -0.085168 30 C -0.112736 31 C 0.257403 32 H 0.130078 33 H 0.153434 34 H 0.119569 35 H 0.117481 36 H 0.172429 37 H 0.186163 38 H 0.120581 39 H 0.135305 40 H 0.135014 41 H 0.133788 42 H 0.163608 43 H 0.160163 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.349786 2 F -0.299473 3 F -0.308625 4 O -0.226375 6 N -0.492546 7 N -0.289563 8 N -0.270895 9 N -0.494014 10 N -0.516403 11 C 0.343415 12 C 0.444689 13 C 0.297948 14 C 0.185861 15 C 0.021952 16 C -0.079848 17 C 0.345975 18 C -0.059899 19 C -0.163862 20 C 0.296932 21 C 0.099088 22 C 0.089187 23 C -0.124812 24 C 0.290822 25 C 0.095604 26 C -0.009555 27 C 0.044767 28 C 0.101542 29 C 0.049847 30 C 0.021052 31 C 0.257403 Electronic spatial extent (au): = 102095.1915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0110 Y= -8.1399 Z= 4.9794 Tot= 9.5422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.2896 YY= -297.6731 ZZ= -196.4439 XY= -9.1549 XZ= 33.8941 YZ= -40.3287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.8460 YY= -71.5376 ZZ= 29.6917 XY= -9.1549 XZ= 33.8941 YZ= -40.3287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1161.4931 YYY= -5438.0507 ZZZ= -5294.0343 XYY= -523.9720 XXY= -1401.5683 XXZ= -1164.4438 XZZ= 24.3455 YZZ= -2373.6649 YYZ= -2031.9237 XYZ= 175.2334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7898.5758 YYYY= -78618.2436 ZZZZ= -111850.0677 XXXY= -8375.8107 XXXZ= -5487.4112 YYYX= -10093.0843 YYYZ= -37639.0948 ZZZX= -1342.0012 ZZZY= -52353.5066 XXYY= -12395.0309 XXZZ= -12551.9059 YYZZ= -36008.8343 XXYZ= -9071.0950 YYXZ= -1035.2960 ZZXY= -203.9563 N-N= 2.786758113427D+03 E-N=-9.679490073812D+03 KE= 1.741324188445D+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 -0.001158261 0.001510276 0.003709499 2 9 -0.001528613 -0.002262504 -0.002424672 3 9 0.002486587 0.002175164 0.002260372 4 8 -0.002677210 0.001589012 -0.000124381 5 1 0.002795951 -0.000564346 -0.000136538 6 7 0.000349730 0.001220421 -0.001966897 7 7 -0.000013673 -0.001682816 -0.000118162 8 7 -0.000215837 -0.001842431 -0.001626433 9 7 -0.000374910 0.000230721 0.001737726 10 7 -0.000214406 0.000332069 0.000786717 11 6 0.000820298 0.001317989 -0.002907972 12 6 -0.001299469 0.000470460 0.004804754 13 6 0.000650450 0.000551480 0.003435943 14 6 -0.001409807 -0.003772820 -0.001121298 15 6 0.001875267 0.000590902 0.001941391 16 6 0.000440646 -0.001185633 -0.001293348 17 6 0.001021964 0.002874110 0.002752639 18 6 -0.000818629 -0.004786193 0.000057430 19 6 0.002305007 0.010385181 0.001837641 20 6 -0.005354655 -0.006898264 -0.005359927 21 6 0.000158413 0.000168293 0.001430797 22 6 0.000385127 -0.002503017 -0.001624323 23 6 0.001457988 -0.002797280 -0.004344388 24 6 -0.000013191 0.004084910 -0.000588503 25 6 -0.000259322 0.000284749 0.000630729 26 6 0.000257080 -0.001692024 -0.000302999 27 6 -0.000242311 -0.000733757 0.001301386 28 6 0.000304983 -0.000600631 -0.001041167 29 6 -0.000178497 0.001947892 0.000073329 30 6 0.000016482 0.000349247 -0.000143629 31 6 0.000347798 -0.000447188 -0.001323268 32 1 0.000014133 0.000014384 0.000066106 33 1 0.000103358 0.000615845 0.000172964 34 1 -0.000306749 0.000313799 0.000768720 35 1 0.000197337 -0.000032387 -0.000314360 36 1 0.000267407 0.000008467 -0.000054141 37 1 0.000213382 0.000080271 -0.000423932 38 1 -0.000213441 0.000736125 0.000387396 39 1 0.000170117 -0.000021225 -0.000714833 40 1 0.000153446 -0.000405493 -0.000452318 41 1 -0.000228282 0.000168058 0.000739996 42 1 0.000034680 -0.000527783 0.000274375 43 1 -0.000320370 0.000735967 -0.000762417 ------------------------------------------------------------------- Cartesian Forces: Max 0.010385181 RMS 0.001964338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006353165 RMS 0.001037846 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00995 0.01077 0.01079 Eigenvalues --- 0.01329 0.01370 0.01399 0.01485 0.01608 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02096 0.02123 0.02129 0.02130 0.02143 Eigenvalues --- 0.02153 0.02163 0.02166 0.02166 0.02222 Eigenvalues --- 0.02245 0.02253 0.02272 0.02386 0.02420 Eigenvalues --- 0.02449 0.02485 0.04218 0.05486 0.05696 Eigenvalues --- 0.06848 0.07529 0.09511 0.12886 0.15955 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.17689 0.22000 0.22000 0.22077 Eigenvalues --- 0.22965 0.23134 0.23326 0.23484 0.23648 Eigenvalues --- 0.23969 0.24000 0.24943 0.24955 0.24982 Eigenvalues --- 0.24982 0.24988 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25452 0.26253 0.27029 Eigenvalues --- 0.33859 0.34260 0.34332 0.34996 0.34998 Eigenvalues --- 0.35013 0.35343 0.35386 0.35400 0.35518 Eigenvalues --- 0.35527 0.35624 0.35803 0.35869 0.35937 Eigenvalues --- 0.38706 0.40532 0.41152 0.41816 0.41862 Eigenvalues --- 0.42115 0.43504 0.44067 0.44758 0.44783 Eigenvalues --- 0.45528 0.45795 0.46082 0.46310 0.47550 Eigenvalues --- 0.47640 0.49157 0.49960 0.51076 0.51231 Eigenvalues --- 0.52478 0.52948 0.52998 0.55029 0.55289 Eigenvalues --- 0.57563 0.61161 1.25595 RFO step: Lambda=-9.30201205D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03320229 RMS(Int)= 0.00050622 Iteration 2 RMS(Cart)= 0.00079314 RMS(Int)= 0.00001261 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00150 0.00000 -0.00567 -0.00567 3.38899 R2 3.23247 -0.00417 0.00000 -0.01211 -0.01212 3.22036 R3 2.54876 0.00359 0.00000 0.00648 0.00648 2.55524 R4 2.58643 0.00400 0.00000 0.00779 0.00779 2.59422 R5 1.83702 -0.00265 0.00000 -0.00500 -0.00500 1.83203 R6 2.69158 -0.00101 0.00000 -0.00241 -0.00241 2.68918 R7 2.57972 0.00009 0.00000 0.00051 0.00051 2.58023 R8 2.49462 0.00364 0.00000 0.00600 0.00600 2.50062 R9 2.57790 0.00090 0.00000 0.00140 0.00140 2.57931 R10 2.50041 0.00038 0.00000 0.00068 0.00069 2.50109 R11 2.56245 -0.00264 0.00000 -0.00515 -0.00515 2.55730 R12 2.73351 0.00139 0.00000 0.00357 0.00357 2.73708 R13 2.53464 0.00098 0.00000 0.00177 0.00177 2.53641 R14 2.55185 -0.00197 0.00000 -0.00352 -0.00351 2.54834 R15 2.19851 0.00088 0.00000 0.00070 0.00070 2.19921 R16 2.04391 -0.00005 0.00000 -0.00014 -0.00014 2.04377 R17 2.04180 -0.00045 0.00000 -0.00124 -0.00124 2.04057 R18 2.94313 -0.00004 0.00000 -0.00014 -0.00014 2.94299 R19 2.05653 -0.00047 0.00000 -0.00133 -0.00133 2.05521 R20 2.06773 -0.00107 0.00000 -0.00311 -0.00311 2.06462 R21 2.98072 0.00026 0.00000 0.00100 0.00100 2.98172 R22 2.80193 -0.00016 0.00000 -0.00045 -0.00045 2.80147 R23 2.64879 -0.00065 0.00000 -0.00165 -0.00166 2.64713 R24 2.64386 0.00054 0.00000 0.00125 0.00124 2.64510 R25 2.62879 -0.00037 0.00000 -0.00105 -0.00106 2.62773 R26 2.04673 -0.00035 0.00000 -0.00098 -0.00098 2.04575 R27 2.64931 0.00035 0.00000 0.00072 0.00072 2.65003 R28 2.59689 0.00393 0.00000 0.00802 0.00803 2.60492 R29 2.05678 0.00004 0.00000 0.00012 0.00012 2.05690 R30 2.57961 0.00143 0.00000 0.00298 0.00299 2.58261 R31 2.62325 -0.00168 0.00000 -0.00352 -0.00352 2.61973 R32 2.04842 0.00000 0.00000 0.00000 0.00000 2.04842 R33 2.64031 0.00282 0.00000 0.00609 0.00609 2.64640 R34 2.04286 -0.00034 0.00000 -0.00093 -0.00093 2.04193 R35 2.78982 -0.00006 0.00000 -0.00016 -0.00016 2.78966 R36 2.65508 0.00038 0.00000 0.00085 0.00085 2.65593 R37 2.65602 0.00067 0.00000 0.00147 0.00147 2.65750 R38 2.62435 -0.00048 0.00000 -0.00100 -0.00100 2.62335 R39 2.05121 -0.00080 0.00000 -0.00225 -0.00225 2.04896 R40 2.65513 0.00043 0.00000 0.00098 0.00098 2.65612 R41 2.05031 -0.00055 0.00000 -0.00156 -0.00156 2.04875 R42 2.65548 0.00039 0.00000 0.00088 0.00088 2.65636 R43 2.70837 -0.00056 0.00000 -0.00137 -0.00137 2.70700 R44 2.62409 -0.00081 0.00000 -0.00172 -0.00172 2.62237 R45 2.05053 -0.00048 0.00000 -0.00136 -0.00136 2.04917 R46 2.04827 -0.00049 0.00000 -0.00138 -0.00138 2.04689 A1 1.54789 0.00002 0.00000 -0.00035 -0.00037 1.54752 A2 1.89215 0.00194 0.00000 0.01204 0.01204 1.90419 A3 1.78737 0.00086 0.00000 0.00511 0.00511 1.79248 A4 1.78223 0.00181 0.00000 0.00675 0.00675 1.78898 A5 1.90994 -0.00012 0.00000 -0.00132 -0.00133 1.90861 A6 2.10594 0.00123 0.00000 0.00534 0.00534 2.11128 A7 2.26689 -0.00111 0.00000 -0.00398 -0.00398 2.26292 A8 1.96773 -0.00115 0.00000 -0.00427 -0.00427 1.96346 A9 2.01585 -0.00210 0.00000 -0.00853 -0.00853 2.00732 A10 2.14728 0.00109 0.00000 0.00451 0.00451 2.15179 A11 2.12003 0.00101 0.00000 0.00403 0.00403 2.12406 A12 1.92937 -0.00045 0.00000 -0.00199 -0.00200 1.92737 A13 2.21163 0.00068 0.00000 0.00383 0.00383 2.21546 A14 2.14218 -0.00023 0.00000 -0.00183 -0.00183 2.14035 A15 1.97658 -0.00138 0.00000 -0.00619 -0.00618 1.97040 A16 1.87219 0.00060 0.00000 0.00370 0.00370 1.87589 A17 1.90807 0.00021 0.00000 -0.00053 -0.00053 1.90754 A18 1.91521 0.00033 0.00000 0.00193 0.00194 1.91715 A19 1.87827 0.00058 0.00000 0.00268 0.00267 1.88094 A20 1.91326 -0.00035 0.00000 -0.00162 -0.00162 1.91164 A21 1.82967 -0.00002 0.00000 0.00066 0.00069 1.83036 A22 1.94179 0.00016 0.00000 0.00594 0.00593 1.94773 A23 1.94953 0.00072 0.00000 0.00779 0.00779 1.95732 A24 1.93193 0.00016 0.00000 -0.00232 -0.00235 1.92958 A25 1.94615 -0.00103 0.00000 -0.01050 -0.01051 1.93563 A26 1.86633 0.00001 0.00000 -0.00158 -0.00164 1.86469 A27 2.09704 -0.00040 0.00000 -0.00135 -0.00134 2.09570 A28 2.11632 0.00097 0.00000 0.00411 0.00412 2.12044 A29 2.06837 -0.00057 0.00000 -0.00280 -0.00281 2.06556 A30 2.08668 -0.00080 0.00000 -0.00470 -0.00475 2.08193 A31 2.12902 0.00002 0.00000 0.00038 0.00035 2.12937 A32 2.06507 0.00080 0.00000 0.00530 0.00528 2.07034 A33 2.06948 -0.00106 0.00000 -0.00352 -0.00356 2.06593 A34 2.08912 0.00015 0.00000 0.00129 0.00126 2.09038 A35 2.12267 0.00093 0.00000 0.00311 0.00308 2.12575 A36 2.03949 0.00238 0.00000 0.01098 0.01097 2.05046 A37 2.08319 -0.00125 0.00000 -0.00545 -0.00550 2.07768 A38 2.15802 -0.00109 0.00000 -0.00447 -0.00452 2.15349 A39 2.14886 -0.00635 0.00000 -0.02445 -0.02440 2.12446 A40 2.07200 -0.00193 0.00000 -0.00783 -0.00784 2.06416 A41 2.11403 -0.00249 0.00000 -0.01007 -0.01009 2.10394 A42 2.09611 0.00442 0.00000 0.01798 0.01800 2.11411 A43 2.23966 0.00027 0.00000 0.00123 0.00121 2.24087 A44 2.03987 -0.00026 0.00000 -0.00137 -0.00139 2.03848 A45 2.00363 -0.00000 0.00000 0.00022 0.00021 2.00384 A46 1.95904 0.00091 0.00000 0.00363 0.00362 1.96266 A47 2.19114 0.00020 0.00000 0.00069 0.00068 2.19182 A48 2.13221 -0.00112 0.00000 -0.00460 -0.00460 2.12761 A49 1.94897 0.00054 0.00000 0.00221 0.00218 1.95116 A50 2.10114 -0.00061 0.00000 -0.00322 -0.00322 2.09791 A51 2.23305 0.00007 0.00000 0.00098 0.00098 2.23403 A52 2.00107 -0.00032 0.00000 -0.00117 -0.00118 1.99988 A53 2.08952 0.00095 0.00000 0.00376 0.00377 2.09329 A54 2.19255 -0.00063 0.00000 -0.00255 -0.00255 2.18999 A55 2.12657 -0.00109 0.00000 -0.00443 -0.00443 2.12215 A56 2.08385 0.00034 0.00000 0.00129 0.00129 2.08514 A57 2.07276 0.00075 0.00000 0.00314 0.00314 2.07590 A58 2.10976 -0.00049 0.00000 -0.00201 -0.00201 2.10774 A59 2.10300 0.00057 0.00000 0.00301 0.00301 2.10601 A60 2.07041 -0.00007 0.00000 -0.00099 -0.00099 2.06942 A61 2.09361 -0.00055 0.00000 -0.00223 -0.00223 2.09137 A62 2.10078 -0.00022 0.00000 -0.00195 -0.00195 2.09883 A63 2.08880 0.00077 0.00000 0.00419 0.00419 2.09298 A64 2.08706 0.00124 0.00000 0.00515 0.00515 2.09221 A65 2.09619 -0.00047 0.00000 -0.00197 -0.00197 2.09422 A66 2.09993 -0.00077 0.00000 -0.00318 -0.00318 2.09675 A67 2.09535 -0.00087 0.00000 -0.00377 -0.00377 2.09157 A68 2.08790 0.00085 0.00000 0.00444 0.00444 2.09234 A69 2.09994 0.00002 0.00000 -0.00067 -0.00067 2.09927 A70 2.10783 -0.00009 0.00000 -0.00027 -0.00027 2.10757 A71 2.07426 0.00068 0.00000 0.00408 0.00408 2.07833 A72 2.10110 -0.00059 0.00000 -0.00381 -0.00381 2.09729 A73 3.14000 0.00007 0.00000 0.00387 0.00387 3.14387 A74 3.14136 0.00001 0.00000 0.00036 0.00036 3.14172 D1 -0.00398 -0.00011 0.00000 -0.00822 -0.00822 -0.01220 D2 3.09522 -0.00027 0.00000 -0.01569 -0.01572 3.07950 D3 -0.00325 0.00015 0.00000 0.01010 0.01009 0.00684 D4 3.13117 0.00007 0.00000 0.00426 0.00426 3.13543 D5 -2.92712 -0.00032 0.00000 0.00068 0.00068 -2.92644 D6 -0.83825 -0.00006 0.00000 0.00144 0.00142 -0.83682 D7 1.24596 0.00054 0.00000 0.00869 0.00870 1.25466 D8 0.00315 -0.00007 0.00000 -0.00237 -0.00236 0.00078 D9 3.13732 -0.00003 0.00000 -0.00120 -0.00120 3.13612 D10 -0.00523 0.00003 0.00000 0.00142 0.00143 -0.00380 D11 3.13253 0.00012 0.00000 0.00457 0.00457 3.13710 D12 -0.00348 -0.00004 0.00000 -0.00119 -0.00120 -0.00467 D13 -3.11721 -0.00003 0.00000 -0.00241 -0.00242 -3.11963 D14 0.00019 0.00006 0.00000 0.00224 0.00223 0.00242 D15 -3.13411 0.00003 0.00000 0.00108 0.00108 -3.13302 D16 0.00579 -0.00001 0.00000 -0.00020 -0.00020 0.00559 D17 -3.13214 -0.00009 0.00000 -0.00322 -0.00321 -3.13535 D18 3.11616 0.00004 0.00000 0.00137 0.00136 3.11751 D19 -0.02178 -0.00004 0.00000 -0.00165 -0.00164 -0.02342 D20 1.79749 -0.00002 0.00000 -0.00014 -0.00015 1.79734 D21 -0.31827 0.00002 0.00000 -0.00126 -0.00126 -0.31953 D22 -2.39162 -0.00003 0.00000 -0.00115 -0.00115 -2.39277 D23 -1.30986 -0.00004 0.00000 -0.00174 -0.00174 -1.31160 D24 2.85756 -0.00000 0.00000 -0.00286 -0.00285 2.85471 D25 0.78421 -0.00005 0.00000 -0.00275 -0.00275 0.78146 D26 0.01041 0.00004 0.00000 0.00396 0.00394 0.01435 D27 -3.09044 0.00016 0.00000 0.01100 0.01098 -3.07946 D28 -0.01327 0.00009 0.00000 0.00402 0.00401 -0.00926 D29 3.13833 0.00005 0.00000 0.00041 0.00040 3.13873 D30 1.12870 -0.00010 0.00000 -0.00133 -0.00133 1.12736 D31 -0.96676 -0.00037 0.00000 -0.00758 -0.00757 -0.97433 D32 -3.04216 0.00019 0.00000 0.00275 0.00274 -3.03942 D33 -3.06315 -0.00002 0.00000 0.00065 0.00064 -3.06250 D34 1.12458 -0.00029 0.00000 -0.00560 -0.00559 1.11899 D35 -0.95081 0.00027 0.00000 0.00472 0.00472 -0.94610 D36 -0.98230 0.00009 0.00000 0.00137 0.00137 -0.98093 D37 -3.07776 -0.00017 0.00000 -0.00488 -0.00487 -3.08262 D38 1.13003 0.00039 0.00000 0.00545 0.00544 1.13548 D39 -0.06061 0.00046 0.00000 0.06099 0.06099 0.00038 D40 3.13974 0.00047 0.00000 0.06166 0.06166 -3.08179 D41 1.96639 0.00063 0.00000 0.06401 0.06402 2.03041 D42 -1.11644 0.00064 0.00000 0.06468 0.06468 -1.05176 D43 -2.19372 -0.00054 0.00000 0.04882 0.04882 -2.14490 D44 1.00663 -0.00053 0.00000 0.04949 0.04949 1.05612 D45 0.13199 -0.00019 0.00000 0.00292 0.00291 0.13490 D46 -2.99970 -0.00035 0.00000 -0.00709 -0.00711 -3.00681 D47 -1.90886 0.00003 0.00000 0.00386 0.00388 -1.90498 D48 1.24264 -0.00012 0.00000 -0.00616 -0.00614 1.23650 D49 2.26025 0.00045 0.00000 0.01395 0.01394 2.27419 D50 -0.87144 0.00029 0.00000 0.00394 0.00393 -0.86751 D51 -3.10567 -0.00008 0.00000 -0.00443 -0.00443 -3.11011 D52 -0.04007 0.00027 0.00000 0.01118 0.01117 -0.02890 D53 -0.02124 -0.00004 0.00000 -0.00485 -0.00485 -0.02608 D54 3.04436 0.00031 0.00000 0.01077 0.01076 3.05513 D55 0.05996 -0.00000 0.00000 -0.00090 -0.00091 0.05905 D56 -3.13017 0.00006 0.00000 0.00061 0.00059 -3.12958 D57 -3.02382 0.00001 0.00000 -0.00029 -0.00030 -3.02412 D58 0.06924 0.00007 0.00000 0.00122 0.00120 0.07044 D59 -3.13339 -0.00021 0.00000 -0.00964 -0.00961 3.14019 D60 -0.05839 0.00018 0.00000 0.00567 0.00569 -0.05271 D61 0.08142 -0.00052 0.00000 -0.02449 -0.02449 0.05693 D62 -3.12677 -0.00014 0.00000 -0.00917 -0.00919 -3.13597 D63 -3.12137 0.00037 0.00000 0.01430 0.01433 -3.10704 D64 0.09330 -0.00002 0.00000 -0.00092 -0.00090 0.09240 D65 0.08756 0.00003 0.00000 -0.00101 -0.00100 0.08656 D66 -2.98096 -0.00037 0.00000 -0.01623 -0.01622 -2.99719 D67 -0.03866 -0.00008 0.00000 -0.00319 -0.00319 -0.04185 D68 3.02642 0.00033 0.00000 0.01273 0.01275 3.03917 D69 3.05255 0.00016 0.00000 0.00483 0.00481 3.05736 D70 -0.03932 0.00008 0.00000 0.00320 0.00319 -0.03613 D71 0.06472 0.00005 0.00000 0.00163 0.00163 0.06635 D72 -3.12323 -0.00008 0.00000 -0.00633 -0.00633 -3.12956 D73 -3.08660 0.00020 0.00000 0.01147 0.01147 -3.07514 D74 0.00863 0.00007 0.00000 0.00350 0.00351 0.01214 D75 0.01005 -0.00016 0.00000 -0.01040 -0.01040 -0.00035 D76 3.14095 -0.00010 0.00000 -0.00650 -0.00651 3.13443 D77 -3.12370 -0.00007 0.00000 -0.00399 -0.00398 -3.12768 D78 0.00719 -0.00002 0.00000 -0.00009 -0.00010 0.00710 D79 -3.07853 0.00001 0.00000 0.00034 0.00034 -3.07820 D80 0.06261 0.00001 0.00000 0.00045 0.00045 0.06306 D81 0.07425 -0.00005 0.00000 -0.00371 -0.00371 0.07054 D82 -3.06779 -0.00004 0.00000 -0.00360 -0.00360 -3.07139 D83 -3.13895 -0.00001 0.00000 -0.00038 -0.00038 -3.13933 D84 0.00897 -0.00003 0.00000 -0.00128 -0.00128 0.00769 D85 0.00309 -0.00001 0.00000 -0.00048 -0.00048 0.00260 D86 -3.13218 -0.00003 0.00000 -0.00139 -0.00139 -3.13357 D87 3.13910 0.00001 0.00000 0.00063 0.00063 3.13973 D88 -0.00195 0.00002 0.00000 0.00079 0.00079 -0.00116 D89 -0.00292 0.00002 0.00000 0.00073 0.00073 -0.00219 D90 3.13921 0.00002 0.00000 0.00089 0.00089 3.14011 D91 -0.00106 -0.00000 0.00000 -0.00004 -0.00004 -0.00111 D92 -3.14047 -0.00001 0.00000 -0.00028 -0.00028 -3.14075 D93 3.13431 0.00002 0.00000 0.00086 0.00086 3.13517 D94 -0.00509 0.00001 0.00000 0.00063 0.00063 -0.00447 D95 -0.00117 0.00001 0.00000 0.00034 0.00034 -0.00083 D96 3.14158 -0.00000 0.00000 -0.00007 -0.00007 3.14152 D97 3.13826 0.00001 0.00000 0.00056 0.00056 3.13882 D98 -0.00218 0.00000 0.00000 0.00016 0.00016 -0.00202 D99 0.00133 -0.00000 0.00000 -0.00010 -0.00010 0.00123 D100 -3.14080 -0.00000 0.00000 -0.00023 -0.00023 -3.14103 D101 -3.14143 0.00001 0.00000 0.00031 0.00031 -3.14111 D102 -0.00037 0.00000 0.00000 0.00018 0.00018 -0.00019 D103 0.00074 -0.00001 0.00000 -0.00045 -0.00045 0.00030 D104 -3.14140 -0.00001 0.00000 -0.00061 -0.00061 3.14118 D105 -3.14031 -0.00001 0.00000 -0.00032 -0.00032 -3.14063 D106 0.00073 -0.00001 0.00000 -0.00048 -0.00048 0.00025 Item Value Threshold Converged? Maximum Force 0.006353 0.000002 NO RMS Force 0.001038 0.000001 NO Maximum Displacement 0.175451 0.000006 NO RMS Displacement 0.033393 0.000004 NO Predicted change in Energy=-4.775762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178784 5.318346 7.733772 2 9 0 -0.393610 7.447870 1.418579 3 9 0 2.995985 10.171705 4.730379 4 8 0 2.675382 5.917575 5.008880 5 1 0 1.724608 5.729883 4.983111 6 7 0 5.240368 6.074150 1.644919 7 7 0 4.970438 8.143315 2.533620 8 7 0 4.758635 7.183483 3.480637 9 7 0 1.848813 7.706782 8.754943 10 7 0 -0.066158 9.171519 15.990017 11 6 0 5.256124 7.426635 1.458232 12 6 0 4.921604 5.960721 2.924203 13 6 0 4.384725 7.540985 4.833501 14 6 0 2.869782 7.322809 5.121133 15 6 0 1.988359 8.116020 4.080199 16 6 0 1.149711 7.422765 3.197984 17 6 0 0.408610 8.135839 2.262096 18 6 0 0.428805 9.537272 2.216039 19 6 0 1.294390 10.189336 3.067944 20 6 0 2.071437 9.508310 3.962456 21 6 0 2.508102 7.831356 6.465865 22 6 0 2.169399 7.106550 7.598017 23 6 0 1.762092 5.480773 9.378181 24 6 0 1.626938 6.824133 9.750041 25 6 0 1.265725 7.308072 11.097100 26 6 0 1.100536 6.424103 12.177200 27 6 0 0.758024 6.897681 13.436388 28 6 0 0.574545 8.276453 13.638662 29 6 0 0.739551 9.169591 12.565804 30 6 0 1.081548 8.685745 11.310958 31 6 0 0.220987 8.768935 14.936530 32 1 0 5.488658 7.892333 0.510216 33 1 0 4.798182 5.045307 3.483491 34 1 0 1.100145 6.341426 3.183837 35 1 0 -0.268160 10.054473 1.559149 36 1 0 2.503552 8.907432 6.596427 37 1 0 1.623173 4.603107 9.992976 38 1 0 1.242976 5.357337 12.045513 39 1 0 0.633470 6.208448 14.263930 40 1 0 0.598543 10.233373 12.721848 41 1 0 1.209656 9.369173 10.480438 42 1 0 4.640746 8.588163 4.977291 43 1 0 4.949816 6.926716 5.538491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.143791 0.000000 3 F 5.765698 5.465954 0.000000 4 O 2.833853 4.964956 4.275274 0.000000 5 H 2.818115 4.488231 4.627100 0.969466 0.000000 6 N 6.857015 5.803451 5.598863 4.233190 4.860310 7 N 6.543345 5.522679 3.583097 4.043280 4.728644 8 N 5.312582 5.555863 3.687582 2.877150 3.684522 9 N 2.618453 7.675790 4.856847 4.232903 4.260314 10 N 9.383618 14.676683 11.711385 11.776653 11.670633 11 C 7.300501 5.649913 4.832245 4.641615 5.270232 12 C 5.573838 5.721016 4.970178 3.064842 3.809616 13 C 4.268240 5.873913 2.976561 2.363910 3.221598 14 C 3.364704 4.937032 2.878337 1.423051 1.966695 15 C 4.605631 3.633789 2.379892 2.483467 2.564852 16 C 5.104992 2.355579 3.648785 2.805818 2.526467 17 C 6.403985 1.352176 4.114813 4.195685 3.863211 18 C 7.162901 2.382836 3.648949 5.094044 4.881804 19 C 6.802841 3.617373 2.378955 4.891044 4.872338 20 C 5.638275 4.097949 1.372803 3.788553 3.929191 21 C 2.833947 5.834560 2.954179 2.411087 2.688607 22 C 1.793374 6.698580 4.278056 2.893667 2.988442 23 C 1.704140 8.477723 6.717841 4.485051 4.402283 24 C 2.576290 8.595634 6.186884 4.939604 4.891885 25 C 4.013061 9.820728 7.192310 6.402111 6.331043 26 C 4.704186 10.910019 8.549409 7.356733 7.254400 27 C 6.085448 12.085392 9.566728 8.698261 8.588127 28 C 6.796447 12.286346 9.424057 9.189719 9.095395 29 C 6.344447 11.336182 8.215206 8.451636 8.384459 30 C 5.033841 10.078075 7.012643 7.065355 7.013721 31 C 8.223093 13.596248 10.669297 10.616616 10.515097 32 H 8.352272 5.968563 5.405436 5.661464 6.233062 33 H 5.000069 6.082012 5.575177 2.755711 3.487745 34 H 4.786655 2.563525 4.545001 2.447816 2.000332 35 H 8.157476 2.613403 4.552482 6.138323 5.864872 36 H 3.778964 6.110154 2.307165 3.389554 3.647789 37 H 2.433983 9.256370 7.783882 5.260816 5.136016 38 H 4.412297 10.953560 8.930977 7.202767 7.088602 39 H 6.769286 12.945814 10.591387 9.482086 9.356987 40 H 7.178827 11.683634 8.343566 9.079055 9.024272 41 H 4.989247 9.401019 6.074389 6.633236 6.612882 42 H 4.934688 6.269724 2.296477 3.315975 4.083339 43 H 3.883907 6.767383 3.873042 2.543993 3.484655 6 7 8 9 10 6 N 0.000000 7 N 2.268060 0.000000 8 N 2.198305 1.364910 0.000000 9 N 8.044909 6.974236 6.046422 0.000000 10 N 15.605600 14.404830 13.554169 7.626196 0.000000 11 C 1.365399 1.323521 2.096841 8.057931 15.573827 12 C 1.323269 2.217805 1.353265 6.818234 14.349303 13 C 3.612587 2.448533 1.448399 4.672905 12.121751 14 C 4.388950 3.432377 2.505674 3.793994 11.409212 15 C 4.547018 3.359382 2.983878 4.694698 12.131731 16 C 4.578672 3.944430 3.627875 5.607959 12.968138 17 C 5.289361 4.569908 4.616767 6.664484 13.775118 18 C 5.955714 4.761345 5.087923 6.937175 13.787721 19 C 5.876265 4.240876 4.605047 6.229962 13.033304 20 C 5.215990 3.508417 3.585806 5.124744 12.220678 21 C 5.813309 4.650050 3.794236 2.385385 9.956522 22 C 6.777615 5.879525 4.864450 1.342212 8.926784 23 C 8.500225 8.014401 6.830777 2.313235 7.789768 24 C 8.905748 8.062007 7.017271 1.348524 6.878524 25 C 10.327829 9.367802 8.380122 2.446356 5.402499 26 C 11.322085 10.532353 9.465123 3.730553 4.842215 27 C 12.641532 11.754419 10.733291 4.874463 3.517192 28 C 13.056412 11.944185 11.040229 5.079270 2.596251 29 C 12.210849 10.936104 10.131038 4.230004 3.517727 30 C 10.841978 9.615578 8.780187 2.842582 4.842190 31 C 14.461084 13.295896 12.423421 6.479969 1.163770 32 H 2.157542 2.103737 3.139873 9.014346 16.495956 33 H 2.152763 3.244931 2.138543 6.600791 14.039253 34 H 4.425058 4.318420 3.765859 5.784629 13.166926 35 H 6.796632 5.660833 6.099456 7.859561 14.459266 36 H 6.327328 4.814125 4.214920 2.555277 9.742314 37 H 9.216188 8.909503 7.674635 3.349095 7.725848 38 H 11.165361 10.589228 9.436724 4.088371 5.641005 39 H 13.434321 12.655164 11.586505 5.837036 3.499806 40 H 12.709997 11.281923 10.583392 4.866536 3.500042 41 H 10.255252 8.876831 8.146760 2.479798 5.658819 42 H 4.217168 2.505617 2.055967 4.779370 11.990637 43 H 3.996397 3.241880 2.082605 4.535448 11.808198 11 12 13 14 15 11 C 0.000000 12 C 2.099971 0.000000 13 C 3.487816 2.535921 0.000000 14 C 4.372900 3.300267 1.557364 0.000000 15 C 4.245968 3.819106 2.576955 1.577858 0.000000 16 C 4.459751 4.054591 3.626873 2.582080 1.400798 17 C 4.964631 5.053379 4.772365 3.859078 2.408630 18 C 5.322788 5.786058 5.146414 4.393381 2.815539 19 C 5.091073 5.573018 4.436341 3.861919 2.409334 20 C 4.554860 4.667635 3.159175 2.599289 1.399727 21 C 5.726414 4.676285 2.504125 1.482476 2.458164 22 C 6.879483 5.543654 3.569166 2.583071 3.664267 23 C 8.872442 7.201854 5.637090 4.768912 5.921515 24 C 9.071279 7.628393 5.682572 4.818727 5.826381 25 C 10.432886 9.054118 7.001076 6.187519 7.100132 26 C 11.539942 10.021639 8.121775 7.329801 8.319390 27 C 12.805816 11.345454 9.358229 8.589745 9.515059 28 C 13.076783 11.792335 9.622330 8.872758 9.663789 29 C 12.116744 10.988489 8.702193 7.960629 8.641472 30 C 10.774444 9.618183 7.360631 6.585537 7.309635 31 C 14.450568 13.201435 10.996171 10.268857 11.018613 32 H 1.081518 3.143248 4.475814 5.333238 5.004688 33 H 3.159447 1.079823 2.867383 3.404058 4.204811 34 H 4.628990 3.849142 3.866367 2.801400 2.177515 35 H 6.118287 6.749506 6.219995 5.476897 3.899381 36 H 6.014189 5.292950 2.917858 2.195825 2.687594 37 H 9.696005 7.917722 6.548090 5.717138 6.887297 38 H 11.509903 9.853663 8.164068 7.379472 8.462397 39 H 13.668900 12.125959 10.236237 9.478060 10.449064 40 H 12.507593 11.529886 9.154788 8.449898 9.005158 41 H 10.077081 9.082555 6.731361 5.972083 6.568092 42 H 3.756544 3.346268 1.087568 2.181312 2.839515 43 H 4.122167 2.787193 1.092550 2.158151 3.508744 16 17 18 19 20 16 C 0.000000 17 C 1.390536 0.000000 18 C 2.440300 1.402336 0.000000 19 C 2.773401 2.377151 1.378466 0.000000 20 C 2.404890 2.745888 2.397719 1.366656 0.000000 21 C 3.562473 4.708742 5.029379 4.310340 3.044652 22 C 4.527698 5.712431 6.156604 5.548943 4.358365 23 C 6.507010 7.714918 8.338412 7.887230 6.756243 24 C 6.596633 7.698975 8.096780 7.489032 6.395195 25 C 7.900800 8.914995 9.194728 8.530524 7.509551 26 C 9.034715 10.085539 10.457905 9.858656 8.828193 27 C 10.259339 11.248108 11.531351 10.891616 9.914425 28 C 10.491299 11.378645 11.492921 10.766493 9.868491 29 C 9.538118 10.360723 10.360956 9.568546 8.712419 30 C 8.210975 9.090497 9.157987 8.381728 7.460359 31 C 11.851927 12.691623 12.745369 12.001378 11.153526 32 H 5.125529 5.379151 5.587287 5.423106 5.119253 33 H 4.364076 5.505591 6.393406 6.237809 5.251946 34 H 1.082567 2.132544 3.405989 3.854552 3.402765 35 H 3.409109 2.152513 1.088467 2.176285 3.398220 36 H 3.947979 4.875507 4.887645 3.944051 2.735979 37 H 7.372012 8.586144 9.287263 8.903377 7.786471 38 H 9.085893 10.204484 10.712297 10.195469 9.124293 39 H 11.144336 12.157690 12.500986 11.901024 10.912250 40 H 9.945214 10.669683 10.530213 9.679050 8.911906 41 H 7.538318 8.348889 8.302908 7.458211 6.576177 42 H 4.087959 5.048550 5.125014 4.172224 2.911685 43 H 4.490527 5.728813 6.188153 5.487297 4.175354 21 22 23 24 25 21 C 0.000000 22 C 1.386301 0.000000 23 C 3.816196 2.445002 0.000000 24 C 3.546373 2.237238 1.400415 0.000000 25 C 4.823449 3.619505 2.557358 1.476224 0.000000 26 C 6.048219 4.751539 3.026886 2.515596 1.405456 27 C 7.247255 6.010173 4.414162 3.788083 2.428673 28 C 7.442161 6.356227 5.232379 4.282305 2.806248 29 C 6.490601 5.565924 4.981356 3.770563 2.428828 30 C 5.122495 4.178900 3.804025 2.489881 1.406286 31 C 8.823951 7.772619 6.639447 5.714772 4.238730 32 H 6.660119 7.865867 9.916840 10.071162 11.413003 33 H 4.679860 5.299863 6.644911 7.245044 8.692836 34 H 3.869617 4.605834 6.288783 6.604965 7.973804 35 H 6.060177 7.148418 9.283206 9.006509 10.043308 36 H 1.083978 2.087586 4.475479 3.879932 4.934189 37 H 4.862634 3.507338 1.080542 2.234276 2.943415 38 H 6.233280 4.868082 2.720180 2.751019 2.169187 39 H 8.182780 6.899280 5.066936 4.662750 3.411412 40 H 6.968029 6.204696 5.926311 4.638119 3.412086 41 H 4.490840 3.787997 4.079192 2.680454 2.152105 42 H 2.708649 3.894988 6.108220 5.913880 7.105030 43 H 2.764121 3.464781 5.195724 5.365557 6.679528 26 27 28 29 30 26 C 0.000000 27 C 1.388216 0.000000 28 C 2.417382 1.405557 0.000000 29 C 2.796252 2.433071 1.405683 0.000000 30 C 2.421933 2.796300 2.417184 1.387699 0.000000 31 C 3.726358 2.457729 1.432482 2.459629 3.727233 32 H 12.551089 13.800513 14.023272 13.020085 11.692226 33 H 9.547473 10.900198 11.463285 10.768965 9.398691 34 H 8.993743 10.273328 10.645372 9.805603 8.458503 35 H 11.304686 12.332364 12.238715 11.088055 9.939462 36 H 6.267408 7.339689 7.328866 6.230079 4.929304 37 H 2.891368 4.227367 5.280541 5.315356 4.324161 38 H 1.084261 2.131284 3.392073 3.880389 3.412321 39 H 2.149209 1.084150 2.161267 3.415150 3.880441 40 H 3.880616 3.415091 2.161172 1.084374 2.149200 41 H 3.400639 3.879418 3.401732 2.146994 1.083166 42 H 8.309930 9.459893 9.573426 8.552363 7.265861 43 H 7.690386 8.941406 9.304706 8.493524 7.167918 31 32 33 34 35 31 C 0.000000 32 H 15.382956 0.000000 33 H 12.883642 4.174048 0.000000 34 H 12.032935 5.367737 3.930037 0.000000 35 H 13.447907 6.238274 7.379882 4.277685 0.000000 36 H 8.647925 6.854433 5.465502 4.494409 5.862786 37 H 6.615057 10.755637 7.256006 7.046963 10.218805 38 H 4.587096 12.550502 9.276048 8.917294 11.589239 39 H 2.679296 14.682404 11.615317 11.090714 13.304748 40 H 2.681780 13.361050 11.397379 10.313705 11.197724 41 H 4.603750 10.949714 8.973884 7.900610 9.068792 42 H 10.897403 4.599772 3.848123 4.560719 6.158824 43 H 10.680765 5.148429 2.790289 4.550486 7.269477 36 37 38 39 40 36 H 0.000000 37 H 5.553272 0.000000 38 H 6.624558 2.219531 0.000000 39 H 8.341003 4.668799 2.453011 0.000000 40 H 6.550417 6.340072 4.964722 4.310367 0.000000 41 H 4.119819 4.808742 4.306437 4.963566 2.478754 42 H 2.700209 7.081209 8.481912 10.390523 8.889560 43 H 3.320644 6.025625 7.651467 9.761150 9.025973 41 42 43 41 H 0.000000 42 H 6.531996 0.000000 43 H 6.661624 1.780696 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3090402 0.0577155 0.0546181 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.0415981305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.037286 0.013891 -0.007935 Rot= 0.999999 -0.000166 -0.000074 0.001299 Ang= -0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37722348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2688 623. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1772 1230. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74600261 A.U. after 13 cycles NFock= 13 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 0.000029812 0.001310607 0.001585125 2 9 -0.001046150 -0.000730768 -0.000842447 3 9 0.000925809 0.001263518 0.002243005 4 8 -0.000175506 0.001744032 0.000743209 5 1 0.000495480 -0.000055141 0.000231075 6 7 0.000461475 -0.000893210 -0.000988235 7 7 0.000067917 0.001268368 0.000890307 8 7 0.000436461 0.000078340 -0.002382808 9 7 -0.000425135 -0.000685414 0.001743253 10 7 -0.000018254 -0.000085119 0.000072722 11 6 -0.000643904 -0.001297270 0.001780124 12 6 -0.000094806 0.000718643 0.000305019 13 6 0.000676492 0.000209407 0.001144846 14 6 -0.000516652 -0.001785072 -0.001820400 15 6 0.001604559 0.000223163 0.001680074 16 6 -0.000348644 -0.000091193 -0.000298311 17 6 0.001028989 0.002020100 0.000615657 18 6 -0.000462075 -0.003817944 -0.000169430 19 6 0.001218613 0.005258285 0.000621446 20 6 -0.003370659 -0.004301769 -0.002252480 21 6 -0.000144880 0.000189526 0.000078111 22 6 0.000123226 -0.001015594 -0.001864998 23 6 -0.000032392 -0.001629299 -0.002163944 24 6 0.000286488 0.002619702 0.000145576 25 6 -0.000049281 -0.000015534 0.000184600 26 6 0.000108672 -0.000181946 -0.000423243 27 6 -0.000132436 0.000351074 0.000441756 28 6 0.000099048 -0.000508180 -0.000252668 29 6 -0.000128427 0.000263730 0.000353846 30 6 0.000168320 -0.000526056 -0.000395318 31 6 -0.000018605 0.000290758 0.000065537 32 1 -0.000081912 -0.000035056 0.000172333 33 1 0.000032628 -0.000014595 -0.000179302 34 1 -0.000354246 0.000129044 -0.000238931 35 1 -0.000090117 -0.000033409 -0.000117788 36 1 0.000275577 0.000434967 -0.000312270 37 1 0.000007006 -0.000018234 0.000034891 38 1 -0.000031778 0.000079647 0.000045450 39 1 0.000003022 0.000043104 -0.000029006 40 1 0.000013827 -0.000087412 -0.000008284 41 1 -0.000006376 0.000069071 -0.000010603 42 1 0.000042742 -0.000576855 -0.000162023 43 1 0.000066072 -0.000180017 -0.000265475 ------------------------------------------------------------------- Cartesian Forces: Max 0.005258285 RMS 0.001108855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040696 RMS 0.000595759 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.21D-04 DEPred=-4.78D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9230D-01 Trust test= 8.81D-01 RLast= 1.64D-01 DXMaxT set to 4.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00426 0.00998 0.01077 0.01079 Eigenvalues --- 0.01311 0.01371 0.01449 0.01503 0.01605 Eigenvalues --- 0.01649 0.01654 0.01732 0.01759 0.01859 Eigenvalues --- 0.01947 0.01988 0.02021 0.02021 0.02085 Eigenvalues --- 0.02093 0.02118 0.02129 0.02130 0.02138 Eigenvalues --- 0.02145 0.02162 0.02166 0.02178 0.02200 Eigenvalues --- 0.02245 0.02251 0.02379 0.02403 0.02428 Eigenvalues --- 0.02461 0.02515 0.04224 0.05440 0.05525 Eigenvalues --- 0.06757 0.07545 0.09445 0.12422 0.12932 Eigenvalues --- 0.15980 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16075 Eigenvalues --- 0.16565 0.17281 0.18686 0.22002 0.22012 Eigenvalues --- 0.22124 0.22969 0.23475 0.23560 0.23651 Eigenvalues --- 0.23807 0.24081 0.24604 0.24962 0.24969 Eigenvalues --- 0.24981 0.24987 0.24990 0.24999 0.24999 Eigenvalues --- 0.25000 0.25437 0.26180 0.26791 0.28011 Eigenvalues --- 0.33013 0.34266 0.34357 0.34995 0.34998 Eigenvalues --- 0.35018 0.35339 0.35382 0.35398 0.35519 Eigenvalues --- 0.35569 0.35621 0.35807 0.35875 0.35934 Eigenvalues --- 0.38590 0.40542 0.41134 0.41557 0.41883 Eigenvalues --- 0.42245 0.42950 0.43794 0.44778 0.44827 Eigenvalues --- 0.45692 0.45848 0.46078 0.46298 0.47262 Eigenvalues --- 0.47675 0.48180 0.50157 0.50494 0.51080 Eigenvalues --- 0.52425 0.52891 0.52995 0.54605 0.55215 Eigenvalues --- 0.58187 0.61586 1.25585 RFO step: Lambda=-1.54528757D-03 EMin= 2.29969121D-03 Quartic linear search produced a step of -0.09014. Iteration 1 RMS(Cart)= 0.09339726 RMS(Int)= 0.00479276 Iteration 2 RMS(Cart)= 0.00832320 RMS(Int)= 0.00006190 Iteration 3 RMS(Cart)= 0.00005876 RMS(Int)= 0.00005480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38899 -0.00103 0.00051 -0.01413 -0.01362 3.37537 R2 3.22036 -0.00149 0.00109 -0.02648 -0.02540 3.19496 R3 2.55524 0.00152 -0.00058 0.01456 0.01398 2.56922 R4 2.59422 0.00249 -0.00070 0.01901 0.01831 2.61253 R5 1.83203 -0.00048 0.00045 -0.01007 -0.00962 1.82241 R6 2.68918 -0.00179 0.00022 -0.00855 -0.00834 2.68084 R7 2.58023 -0.00012 -0.00005 0.00075 0.00070 2.58093 R8 2.50062 -0.00041 -0.00054 0.01039 0.00985 2.51047 R9 2.57931 -0.00117 -0.00013 0.00038 0.00026 2.57956 R10 2.50109 0.00020 -0.00006 0.00158 0.00152 2.50262 R11 2.55730 -0.00010 0.00046 -0.00965 -0.00919 2.54811 R12 2.73708 0.00046 -0.00032 0.00771 0.00739 2.74447 R13 2.53641 0.00129 -0.00016 0.00552 0.00536 2.54178 R14 2.54834 -0.00097 0.00032 -0.00812 -0.00780 2.54054 R15 2.19921 0.00004 -0.00006 0.00132 0.00126 2.20046 R16 2.04377 -0.00018 0.00001 -0.00075 -0.00074 2.04304 R17 2.04057 -0.00008 0.00011 -0.00249 -0.00238 2.03819 R18 2.94299 0.00078 0.00001 0.00255 0.00256 2.94555 R19 2.05521 -0.00057 0.00012 -0.00400 -0.00388 2.05133 R20 2.06462 -0.00004 0.00028 -0.00580 -0.00552 2.05910 R21 2.98172 -0.00036 -0.00009 0.00046 0.00037 2.98209 R22 2.80147 -0.00037 0.00004 -0.00187 -0.00182 2.79965 R23 2.64713 0.00047 0.00015 -0.00217 -0.00207 2.64505 R24 2.64510 -0.00053 -0.00011 0.00118 0.00112 2.64622 R25 2.62773 -0.00019 0.00010 -0.00246 -0.00247 2.62527 R26 2.04575 -0.00011 0.00009 -0.00209 -0.00200 2.04375 R27 2.65003 -0.00123 -0.00006 -0.00132 -0.00143 2.64860 R28 2.60492 0.00217 -0.00072 0.01904 0.01837 2.62329 R29 2.05690 0.00011 -0.00001 0.00053 0.00052 2.05743 R30 2.58261 0.00110 -0.00027 0.00767 0.00750 2.59011 R31 2.61973 -0.00053 0.00032 -0.00754 -0.00723 2.61250 R32 2.04842 0.00039 -0.00000 0.00107 0.00107 2.04949 R33 2.64640 0.00148 -0.00055 0.01424 0.01369 2.66009 R34 2.04193 0.00003 0.00008 -0.00162 -0.00154 2.04039 R35 2.78966 -0.00006 0.00001 -0.00047 -0.00045 2.78921 R36 2.65593 -0.00002 -0.00008 0.00152 0.00144 2.65737 R37 2.65750 -0.00033 -0.00013 0.00198 0.00185 2.65935 R38 2.62335 0.00039 0.00009 -0.00102 -0.00094 2.62241 R39 2.04896 -0.00009 0.00020 -0.00438 -0.00417 2.04478 R40 2.65612 -0.00028 -0.00009 0.00120 0.00111 2.65723 R41 2.04875 -0.00005 0.00014 -0.00300 -0.00286 2.04588 R42 2.65636 -0.00004 -0.00008 0.00153 0.00145 2.65780 R43 2.70700 0.00021 0.00012 -0.00203 -0.00191 2.70509 R44 2.62237 0.00033 0.00016 -0.00250 -0.00235 2.62002 R45 2.04917 -0.00009 0.00012 -0.00273 -0.00261 2.04656 R46 2.04689 0.00005 0.00012 -0.00240 -0.00227 2.04461 A1 1.54752 0.00049 0.00003 0.00100 0.00103 1.54855 A2 1.90419 0.00024 -0.00109 0.02345 0.02236 1.92655 A3 1.79248 -0.00133 -0.00046 0.00411 0.00365 1.79613 A4 1.78898 -0.00143 -0.00061 0.00651 0.00591 1.79489 A5 1.90861 0.00087 0.00012 0.00069 0.00081 1.90942 A6 2.11128 -0.00018 -0.00048 0.00922 0.00873 2.12001 A7 2.26292 -0.00068 0.00036 -0.00977 -0.00942 2.25350 A8 1.96346 0.00011 0.00039 -0.00710 -0.00669 1.95676 A9 2.00732 0.00157 0.00077 -0.00888 -0.00811 1.99921 A10 2.15179 -0.00073 -0.00041 0.00518 0.00477 2.15656 A11 2.12406 -0.00084 -0.00036 0.00369 0.00333 2.12739 A12 1.92737 0.00032 0.00018 -0.00243 -0.00225 1.92512 A13 2.21546 -0.00033 -0.00035 0.00539 0.00504 2.22050 A14 2.14035 0.00000 0.00016 -0.00296 -0.00280 2.13755 A15 1.97040 -0.00005 0.00056 -0.01176 -0.01120 1.95920 A16 1.87589 -0.00003 -0.00033 0.00727 0.00697 1.88285 A17 1.90754 -0.00023 0.00005 -0.00461 -0.00457 1.90297 A18 1.91715 0.00022 -0.00017 0.00657 0.00641 1.92356 A19 1.88094 0.00007 -0.00024 0.00457 0.00428 1.88522 A20 1.91164 0.00002 0.00015 -0.00209 -0.00195 1.90969 A21 1.83036 -0.00087 -0.00006 -0.00136 -0.00142 1.82893 A22 1.94773 0.00052 -0.00053 0.01607 0.01553 1.96325 A23 1.95732 0.00043 -0.00070 0.01366 0.01297 1.97028 A24 1.92958 0.00135 0.00021 0.00514 0.00514 1.93472 A25 1.93563 0.00010 0.00095 -0.02050 -0.01957 1.91606 A26 1.86469 -0.00142 0.00015 -0.01272 -0.01266 1.85202 A27 2.09570 0.00096 0.00012 0.00174 0.00177 2.09747 A28 2.12044 -0.00030 -0.00037 0.00687 0.00640 2.12684 A29 2.06556 -0.00065 0.00025 -0.00739 -0.00720 2.05836 A30 2.08193 -0.00019 0.00043 -0.01017 -0.00994 2.07200 A31 2.12937 0.00052 -0.00003 0.00374 0.00371 2.13309 A32 2.07034 -0.00034 -0.00048 0.00757 0.00711 2.07745 A33 2.06593 -0.00020 0.00032 -0.00729 -0.00695 2.05897 A34 2.09038 -0.00030 -0.00011 0.00113 0.00103 2.09141 A35 2.12575 0.00049 -0.00028 0.00707 0.00662 2.13237 A36 2.05046 0.00123 -0.00099 0.02551 0.02453 2.07499 A37 2.07768 -0.00072 0.00050 -0.01380 -0.01336 2.06432 A38 2.15349 -0.00052 0.00041 -0.01079 -0.01044 2.14305 A39 2.12446 -0.00304 0.00220 -0.05576 -0.05327 2.07119 A40 2.06416 -0.00118 0.00071 -0.01865 -0.01822 2.04594 A41 2.10394 -0.00097 0.00091 -0.02194 -0.02131 2.08263 A42 2.11411 0.00218 -0.00162 0.04204 0.04043 2.15454 A43 2.24087 -0.00033 -0.00011 0.00078 0.00065 2.24152 A44 2.03848 -0.00027 0.00013 -0.00446 -0.00435 2.03413 A45 2.00384 0.00060 -0.00002 0.00367 0.00363 2.00747 A46 1.96266 -0.00026 -0.00033 0.00576 0.00542 1.96807 A47 2.19182 -0.00031 -0.00006 -0.00004 -0.00013 2.19169 A48 2.12761 0.00057 0.00042 -0.00629 -0.00591 2.12170 A49 1.95116 0.00008 -0.00020 0.00414 0.00394 1.95510 A50 2.09791 -0.00002 0.00029 -0.00580 -0.00551 2.09241 A51 2.23403 -0.00005 -0.00009 0.00169 0.00160 2.23563 A52 1.99988 -0.00041 0.00011 -0.00378 -0.00366 1.99622 A53 2.09329 0.00049 -0.00034 0.00876 0.00841 2.10170 A54 2.18999 -0.00008 0.00023 -0.00498 -0.00475 2.18524 A55 2.12215 0.00013 0.00040 -0.00760 -0.00720 2.11494 A56 2.08514 -0.00016 -0.00012 0.00174 0.00163 2.08677 A57 2.07590 0.00003 -0.00028 0.00586 0.00558 2.08148 A58 2.10774 -0.00003 0.00018 -0.00379 -0.00361 2.10413 A59 2.10601 0.00005 -0.00027 0.00579 0.00552 2.11153 A60 2.06942 -0.00002 0.00009 -0.00199 -0.00190 2.06752 A61 2.09137 -0.00003 0.00020 -0.00418 -0.00398 2.08739 A62 2.09883 0.00003 0.00018 -0.00342 -0.00324 2.09558 A63 2.09298 -0.00000 -0.00038 0.00760 0.00723 2.10021 A64 2.09221 0.00004 -0.00046 0.00961 0.00914 2.10136 A65 2.09422 0.00006 0.00018 -0.00340 -0.00322 2.09100 A66 2.09675 -0.00010 0.00029 -0.00620 -0.00592 2.09083 A67 2.09157 -0.00002 0.00034 -0.00703 -0.00669 2.08488 A68 2.09234 0.00001 -0.00040 0.00815 0.00775 2.10009 A69 2.09927 0.00002 0.00006 -0.00112 -0.00106 2.09821 A70 2.10757 0.00001 0.00002 -0.00046 -0.00043 2.10713 A71 2.07833 0.00004 -0.00037 0.00772 0.00736 2.08569 A72 2.09729 -0.00006 0.00034 -0.00726 -0.00692 2.09036 A73 3.14387 -0.00023 -0.00035 -0.00595 -0.00630 3.13757 A74 3.14172 -0.00002 -0.00003 -0.00043 -0.00046 3.14126 D1 -0.01220 0.00024 0.00074 0.00079 0.00154 -0.01066 D2 3.07950 0.00022 0.00142 -0.01253 -0.01114 3.06836 D3 0.00684 -0.00027 -0.00091 0.00080 -0.00012 0.00672 D4 3.13543 -0.00004 -0.00038 0.00363 0.00323 3.13866 D5 -2.92644 -0.00065 -0.00006 -0.01312 -0.01317 -2.93961 D6 -0.83682 0.00071 -0.00013 0.00077 0.00055 -0.83628 D7 1.25466 -0.00045 -0.00078 0.00508 0.00438 1.25904 D8 0.00078 0.00012 0.00021 0.00051 0.00073 0.00151 D9 3.13612 0.00003 0.00011 -0.00130 -0.00120 3.13492 D10 -0.00380 -0.00005 -0.00013 0.00077 0.00064 -0.00316 D11 3.13710 -0.00003 -0.00041 0.00675 0.00635 -3.13974 D12 -0.00467 0.00009 0.00011 0.00190 0.00202 -0.00266 D13 -3.11963 0.00005 0.00022 -0.00289 -0.00269 -3.12232 D14 0.00242 -0.00013 -0.00020 -0.00152 -0.00173 0.00069 D15 -3.13302 -0.00004 -0.00010 0.00025 0.00015 -3.13287 D16 0.00559 -0.00002 0.00002 -0.00178 -0.00176 0.00383 D17 -3.13535 -0.00003 0.00029 -0.00746 -0.00715 3.14069 D18 3.11751 0.00004 -0.00012 0.00395 0.00381 3.12132 D19 -0.02342 0.00002 0.00015 -0.00173 -0.00158 -0.02501 D20 1.79734 0.00016 0.00001 0.00521 0.00520 1.80255 D21 -0.31953 -0.00006 0.00011 -0.00066 -0.00054 -0.32007 D22 -2.39277 0.00006 0.00010 0.00021 0.00034 -2.39243 D23 -1.31160 0.00009 0.00016 -0.00092 -0.00079 -1.31239 D24 2.85471 -0.00013 0.00026 -0.00679 -0.00653 2.84817 D25 0.78146 -0.00002 0.00025 -0.00592 -0.00565 0.77581 D26 0.01435 -0.00013 -0.00036 -0.00229 -0.00265 0.01169 D27 -3.07946 -0.00009 -0.00099 0.01028 0.00929 -3.07017 D28 -0.00926 -0.00007 -0.00036 0.00302 0.00265 -0.00662 D29 3.13873 0.00002 -0.00004 0.00288 0.00284 3.14157 D30 1.12736 0.00013 0.00012 -0.00330 -0.00321 1.12415 D31 -0.97433 -0.00068 0.00068 -0.02436 -0.02368 -0.99801 D32 -3.03942 0.00016 -0.00025 0.00114 0.00093 -3.03849 D33 -3.06250 0.00021 -0.00006 0.00275 0.00265 -3.05985 D34 1.11899 -0.00060 0.00050 -0.01831 -0.01782 1.10117 D35 -0.94610 0.00025 -0.00043 0.00719 0.00679 -0.93931 D36 -0.98093 0.00040 -0.00012 0.00669 0.00655 -0.97438 D37 -3.08262 -0.00041 0.00044 -0.01436 -0.01392 -3.09654 D38 1.13548 0.00044 -0.00049 0.01113 0.01069 1.14616 D39 0.00038 -0.00071 -0.00550 -0.13173 -0.13725 -0.13687 D40 -3.08179 -0.00109 -0.00556 -0.15594 -0.16160 3.03980 D41 2.03041 -0.00063 -0.00577 -0.12032 -0.12601 1.90440 D42 -1.05176 -0.00101 -0.00583 -0.14454 -0.15035 -1.20212 D43 -2.14490 -0.00061 -0.00440 -0.15008 -0.15443 -2.29933 D44 1.05612 -0.00099 -0.00446 -0.17429 -0.17878 0.87734 D45 0.13490 -0.00040 -0.00026 -0.01046 -0.01076 0.12414 D46 -3.00681 -0.00035 0.00064 -0.02431 -0.02368 -3.03049 D47 -1.90498 0.00036 -0.00035 -0.00411 -0.00433 -1.90931 D48 1.23650 0.00041 0.00055 -0.01795 -0.01725 1.21925 D49 2.27419 -0.00045 -0.00126 0.00939 0.00801 2.28220 D50 -0.86751 -0.00040 -0.00035 -0.00446 -0.00491 -0.87242 D51 -3.11011 0.00001 0.00040 -0.01237 -0.01203 -3.12214 D52 -0.02890 -0.00009 -0.00101 0.01027 0.00922 -0.01967 D53 -0.02608 0.00039 0.00044 0.01156 0.01182 -0.01426 D54 3.05513 0.00029 -0.00097 0.03420 0.03307 3.08820 D55 0.05905 -0.00068 0.00008 -0.02502 -0.02502 0.03402 D56 -3.12958 0.00014 -0.00005 0.00932 0.00915 -3.12043 D57 -3.02412 -0.00111 0.00003 -0.04912 -0.04913 -3.07325 D58 0.07044 -0.00029 -0.00011 -0.01478 -0.01496 0.05548 D59 3.14019 0.00000 0.00087 -0.01849 -0.01764 3.12255 D60 -0.05271 -0.00011 -0.00051 0.00238 0.00176 -0.05094 D61 0.05693 0.00006 0.00221 -0.04026 -0.03811 0.01882 D62 -3.13597 -0.00005 0.00083 -0.01939 -0.01871 3.12851 D63 -3.10704 -0.00025 -0.00129 0.01146 0.01011 -3.09693 D64 0.09240 -0.00008 0.00008 -0.00527 -0.00520 0.08720 D65 0.08656 -0.00014 0.00009 -0.00946 -0.00941 0.07715 D66 -2.99719 0.00003 0.00146 -0.02619 -0.02473 -3.02191 D67 -0.04185 0.00021 0.00029 0.00560 0.00590 -0.03595 D68 3.03917 0.00003 -0.00115 0.02308 0.02191 3.06108 D69 3.05736 0.00082 -0.00043 0.04188 0.04133 3.09869 D70 -0.03613 -0.00001 -0.00029 0.00662 0.00635 -0.02978 D71 0.06635 0.00005 -0.00015 0.00498 0.00481 0.07115 D72 -3.12956 0.00001 0.00057 -0.00918 -0.00861 -3.13817 D73 -3.07514 0.00000 -0.00103 0.01859 0.01756 -3.05757 D74 0.01214 -0.00004 -0.00032 0.00444 0.00415 0.01629 D75 -0.00035 0.00026 0.00094 -0.00229 -0.00136 -0.00171 D76 3.13443 0.00017 0.00059 -0.00209 -0.00150 3.13293 D77 -3.12768 0.00002 0.00036 -0.00534 -0.00499 -3.13267 D78 0.00710 -0.00008 0.00001 -0.00513 -0.00513 0.00197 D79 -3.07820 -0.00007 -0.00003 -0.00406 -0.00409 -3.08229 D80 0.06306 -0.00006 -0.00004 -0.00355 -0.00359 0.05947 D81 0.07054 0.00003 0.00033 -0.00422 -0.00389 0.06666 D82 -3.07139 0.00004 0.00032 -0.00371 -0.00338 -3.07477 D83 -3.13933 0.00000 0.00003 -0.00051 -0.00048 -3.13981 D84 0.00769 -0.00000 0.00012 -0.00223 -0.00212 0.00557 D85 0.00260 -0.00000 0.00004 -0.00102 -0.00098 0.00162 D86 -3.13357 -0.00001 0.00013 -0.00274 -0.00262 -3.13618 D87 3.13973 -0.00001 -0.00006 0.00075 0.00069 3.14042 D88 -0.00116 -0.00000 -0.00007 0.00122 0.00115 -0.00000 D89 -0.00219 -0.00000 -0.00007 0.00124 0.00118 -0.00101 D90 3.14011 0.00000 -0.00008 0.00172 0.00164 -3.14144 D91 -0.00111 0.00000 0.00000 0.00011 0.00011 -0.00099 D92 -3.14075 0.00000 0.00002 -0.00042 -0.00039 -3.14114 D93 3.13517 0.00001 -0.00008 0.00182 0.00174 3.13691 D94 -0.00447 0.00001 -0.00006 0.00129 0.00123 -0.00324 D95 -0.00083 0.00000 -0.00003 0.00060 0.00057 -0.00026 D96 3.14152 0.00000 0.00001 -0.00010 -0.00009 3.14143 D97 3.13882 0.00000 -0.00005 0.00112 0.00107 3.13988 D98 -0.00202 0.00000 -0.00001 0.00042 0.00040 -0.00162 D99 0.00123 -0.00000 0.00001 -0.00038 -0.00037 0.00086 D100 -3.14103 -0.00000 0.00002 -0.00041 -0.00038 -3.14141 D101 -3.14111 -0.00000 -0.00003 0.00032 0.00029 -3.14082 D102 -0.00019 -0.00000 -0.00002 0.00030 0.00028 0.00009 D103 0.00030 0.00001 0.00004 -0.00055 -0.00051 -0.00021 D104 3.14118 0.00000 0.00005 -0.00103 -0.00097 3.14021 D105 -3.14063 0.00000 0.00003 -0.00053 -0.00050 -3.14113 D106 0.00025 -0.00000 0.00004 -0.00101 -0.00096 -0.00071 Item Value Threshold Converged? Maximum Force 0.003041 0.000002 NO RMS Force 0.000596 0.000001 NO Maximum Displacement 0.607573 0.000006 NO RMS Displacement 0.096945 0.000004 NO Predicted change in Energy=-9.005030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.152898 5.323201 7.736170 2 9 0 -0.156469 7.504282 1.193185 3 9 0 2.674472 10.157465 5.038956 4 8 0 2.662069 5.892901 4.994898 5 1 0 1.722541 5.677338 4.965813 6 7 0 5.241357 6.029472 1.672057 7 7 0 4.966486 8.104462 2.532763 8 7 0 4.745009 7.157494 3.490652 9 7 0 1.839661 7.722108 8.739053 10 7 0 -0.010828 9.168462 15.995274 11 6 0 5.260255 7.379219 1.464323 12 6 0 4.911388 5.931220 2.955153 13 6 0 4.362920 7.522406 4.843445 14 6 0 2.843973 7.295158 5.109454 15 6 0 1.965838 8.103970 4.077488 16 6 0 1.254759 7.429584 3.078120 17 6 0 0.510049 8.173241 2.171289 18 6 0 0.400318 9.567602 2.261467 19 6 0 1.131289 10.236339 3.233850 20 6 0 1.901306 9.502647 4.098367 21 6 0 2.486408 7.814996 6.449898 22 6 0 2.145993 7.102943 7.584950 23 6 0 1.755510 5.498242 9.370157 24 6 0 1.624724 6.850249 9.739583 25 6 0 1.275066 7.333459 11.089685 26 6 0 1.116198 6.440227 12.164094 27 6 0 0.785224 6.908436 13.427821 28 6 0 0.609003 8.288310 13.633103 29 6 0 0.766501 9.192237 12.567171 30 6 0 1.096563 8.712002 11.309119 31 6 0 0.267351 8.776092 14.934816 32 1 0 5.501043 7.834319 0.513669 33 1 0 4.787572 5.026809 3.529614 34 1 0 1.294659 6.354470 2.967680 35 1 0 -0.288564 10.075359 1.588424 36 1 0 2.500752 8.892601 6.571543 37 1 0 1.625113 4.623032 9.988880 38 1 0 1.251735 5.375374 12.027877 39 1 0 0.665276 6.213717 14.249451 40 1 0 0.630663 10.254778 12.726636 41 1 0 1.217703 9.402740 10.485197 42 1 0 4.617333 8.567287 4.991238 43 1 0 4.923883 6.909750 5.548611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.273303 0.000000 3 F 5.560316 5.462926 0.000000 4 O 2.845766 4.999372 4.264810 0.000000 5 H 2.825863 4.593596 4.580727 0.964378 0.000000 6 N 6.841847 5.616128 5.913141 4.208640 4.832690 7 N 6.536600 5.329104 3.968521 4.032797 4.725869 8 N 5.301707 5.424306 3.960328 2.863668 3.674544 9 N 2.618902 7.808464 4.507615 4.247476 4.293267 10 N 9.363789 14.896058 11.323862 11.784818 11.697928 11 C 7.295132 5.424948 5.213725 4.628680 5.260443 12 C 5.553115 5.591263 5.216050 3.036687 3.778354 13 C 4.253065 5.809441 3.135701 2.360322 3.223484 14 C 3.356462 4.937970 2.868188 1.418639 1.973722 15 C 4.599307 3.630842 2.375589 2.493032 2.595546 16 C 5.190466 2.355870 3.647163 2.831246 2.617742 17 C 6.464487 1.359573 4.104313 4.219468 3.938151 18 C 7.145548 2.389252 3.637879 5.107895 4.918935 19 C 6.741921 3.645102 2.376140 4.930520 4.912612 20 C 5.546592 4.082644 1.382490 3.796419 3.926501 21 C 2.823964 5.891890 2.741037 2.417092 2.712117 22 C 1.786169 6.805664 4.011418 2.904979 3.011899 23 C 1.690701 8.633813 6.427453 4.485587 4.408107 24 C 2.573812 8.754503 5.842563 4.950215 4.916723 25 C 4.007217 10.000959 6.822365 6.414469 6.359621 26 C 4.682841 11.095617 8.186187 7.354362 7.263945 27 C 6.064519 12.285281 9.192306 8.698738 8.602311 28 C 6.778591 12.488082 9.034338 9.196284 9.120255 29 C 6.342721 11.535537 7.825985 8.474557 8.429067 30 C 5.036445 10.264540 6.625262 7.089959 7.059643 31 C 8.203550 13.806865 10.277668 10.623061 10.540439 32 H 8.347474 5.707724 5.819342 5.648920 6.225049 33 H 4.972371 6.003358 5.750386 2.723038 3.446776 34 H 4.953645 2.564501 4.544980 2.488468 2.152703 35 H 8.144847 2.604631 4.548901 6.148436 5.898635 36 H 3.770674 6.157515 1.994713 3.392644 3.677213 37 H 2.417331 9.425490 7.498856 5.256205 5.133444 38 H 4.385608 11.131299 8.587059 7.191638 7.084178 39 H 6.740094 13.145604 10.218768 9.472954 9.359030 40 H 7.179304 11.882984 7.955316 9.106720 9.076097 41 H 5.007432 9.583004 5.687998 6.674469 6.678104 42 H 4.912453 6.192283 2.511106 3.312917 4.090510 43 H 3.870518 6.718123 3.983372 2.540941 3.479523 6 7 8 9 10 6 N 0.000000 7 N 2.263173 0.000000 8 N 2.196835 1.365046 0.000000 9 N 8.023652 6.959976 6.025409 0.000000 10 N 15.575405 14.392531 13.528767 7.626860 0.000000 11 C 1.365770 1.324327 2.102534 8.046101 15.560664 12 C 1.328483 2.214595 1.348403 6.789425 14.309183 13 C 3.613614 2.458115 1.452309 4.645695 12.091421 14 C 4.377798 3.435022 2.500682 3.790108 11.408778 15 C 4.562748 3.374917 2.993991 4.678881 12.127406 16 C 4.453121 3.811797 3.525061 5.698583 13.094971 17 C 5.218261 4.471602 4.550532 6.716169 13.869548 18 C 6.025067 4.802528 5.118189 6.887429 13.745756 19 C 6.085194 4.443553 4.754388 6.093472 12.856855 20 C 5.394986 3.715020 3.735734 4.970924 12.054224 21 C 5.797034 4.645269 3.780307 2.380576 9.959029 22 C 6.759875 5.872206 4.849859 1.345050 8.924786 23 C 8.467235 7.990789 6.801382 2.313213 7.777059 24 C 8.879115 8.042306 6.991403 1.344394 6.868974 25 C 10.301630 9.351040 8.355643 2.448528 5.393103 26 C 11.281334 10.505091 9.429281 3.727938 4.836465 27 C 12.602686 11.730973 10.699965 4.874264 3.511870 28 C 13.024119 11.926400 11.011567 5.078073 2.595902 29 C 12.195529 10.932176 10.116912 4.238802 3.515209 30 C 10.828123 9.610922 8.766760 2.852599 4.836809 31 C 14.428632 13.279453 12.395086 6.478466 1.164435 32 H 2.160272 2.106056 3.145172 9.004180 16.487594 33 H 2.159114 3.240011 2.131466 6.564531 13.984656 34 H 4.166616 4.090714 3.580958 5.956191 13.391828 35 H 6.852461 5.691376 6.121214 7.822956 14.438038 36 H 6.301856 4.797161 4.187980 2.550529 9.756579 37 H 9.177409 8.881374 7.640956 3.348488 7.708049 38 H 11.117011 10.554832 9.394845 4.082790 5.632213 39 H 13.385265 12.623633 11.544986 5.832573 3.497932 40 H 12.701001 11.284426 10.574706 4.876158 3.503653 41 H 10.258662 8.887075 8.149029 2.502073 5.650233 42 H 4.224557 2.525909 2.062905 4.740876 11.952828 43 H 3.987901 3.244147 2.080522 4.511238 11.772252 11 12 13 14 15 11 C 0.000000 12 C 2.107364 0.000000 13 C 3.499168 2.529494 0.000000 14 C 4.374068 3.282613 1.558719 0.000000 15 C 4.266976 3.828413 2.582811 1.578054 0.000000 16 C 4.318666 3.953625 3.575703 2.582632 1.399702 17 C 4.867724 5.001288 4.733775 3.853706 2.399524 18 C 5.389198 5.835600 5.152830 4.387082 2.809093 19 C 5.323788 5.735928 4.516599 3.886093 2.440326 20 C 4.767565 4.808600 3.245927 2.604598 1.400321 21 C 5.721896 4.652138 2.487489 1.481511 2.445982 22 C 6.872920 5.518638 3.550572 2.579186 3.651958 23 C 8.850058 7.162354 5.602406 4.750499 5.903084 24 C 9.054106 7.594424 5.649928 4.808597 5.809260 25 C 10.417842 9.019963 6.970371 6.182726 7.088143 26 C 11.512603 9.973322 8.081103 7.313279 8.299586 27 C 12.781738 11.298539 9.320321 8.578066 9.500099 28 C 13.059089 11.750958 9.588357 8.867583 9.653226 29 C 12.114211 10.963815 8.682080 7.970718 8.642769 30 C 10.771845 9.595540 7.340924 6.595205 7.309024 31 C 14.433798 13.159510 10.962718 10.264983 11.009912 32 H 1.081128 3.151241 4.487714 5.335913 5.027046 33 H 3.165864 1.078562 2.852102 3.379183 4.210851 34 H 4.363044 3.641432 3.781111 2.805791 2.177822 35 H 6.170411 6.788324 6.224873 5.471742 3.894116 36 H 5.999074 5.259204 2.886422 2.192563 2.669903 37 H 9.668448 7.873009 6.509797 5.695144 6.868593 38 H 11.474855 9.798793 8.118206 7.354274 8.435867 39 H 13.635679 12.069402 10.191084 9.458106 10.427529 40 H 12.511661 11.510850 9.140039 8.466378 9.012016 41 H 10.090244 9.077242 6.727363 5.998771 6.580671 42 H 3.776769 3.343795 1.085516 2.185657 2.842539 43 H 4.124920 2.771950 1.089627 2.160422 3.512890 16 17 18 19 20 16 C 0.000000 17 C 1.389231 0.000000 18 C 2.442972 1.401576 0.000000 19 C 2.813782 2.402363 1.388185 0.000000 20 C 2.399275 2.723334 2.373054 1.370627 0.000000 21 C 3.610316 4.726609 4.996634 4.247612 2.953000 22 C 4.605704 5.755830 6.120572 5.457092 4.239659 23 C 6.600800 7.780135 8.302392 7.777755 6.621804 24 C 6.696835 7.763497 8.050180 7.350758 6.239794 25 C 8.012168 8.990455 9.148444 8.376248 7.346842 26 C 9.140730 10.160065 10.409370 9.703604 8.663184 27 C 10.373446 11.330710 11.485068 10.729014 9.747527 28 C 10.609528 11.462819 11.445272 10.593019 9.698240 29 C 9.663717 10.448852 10.319038 9.398622 8.550133 30 C 8.331804 9.172470 9.114649 8.217954 7.298470 31 C 11.973692 12.780061 12.698738 11.823337 10.983001 32 H 4.977062 5.269971 5.663609 5.680127 5.347101 33 H 4.296270 5.481084 6.440108 6.371427 5.356038 34 H 1.081508 2.134895 3.409222 3.894411 3.399631 35 H 3.406048 2.143727 1.088743 2.179295 3.379844 36 H 3.987095 4.882891 4.841922 3.849838 2.616886 37 H 7.468098 8.658064 9.255366 8.796789 7.654088 38 H 9.182479 10.272803 10.662197 10.048800 8.962893 39 H 11.252753 12.237068 12.451125 11.736358 10.741943 40 H 10.072988 10.759308 10.490236 9.505996 8.753700 41 H 7.665474 8.434068 8.265896 7.299615 6.424086 42 H 4.032530 4.997717 5.122061 4.245780 3.008143 43 H 4.453765 5.699530 6.191296 5.550503 4.238195 21 22 23 24 25 21 C 0.000000 22 C 1.382478 0.000000 23 C 3.798615 2.431976 0.000000 24 C 3.534864 2.231148 1.407659 0.000000 25 C 4.819425 3.618677 2.560395 1.475984 0.000000 26 C 6.034857 4.740067 3.016975 2.510970 1.406220 27 C 7.239288 6.002389 4.403946 3.783021 2.426411 28 C 7.439564 6.351976 5.222228 4.273079 2.797205 29 C 6.501993 5.575902 4.984440 3.770505 2.428304 30 C 5.133061 4.190443 3.810779 2.491690 1.407265 31 C 8.822797 7.768478 6.627544 5.704540 4.228677 32 H 6.657869 7.860934 9.895638 10.055433 11.400082 33 H 4.647301 5.266310 6.597544 7.203628 8.649451 34 H 3.959703 4.754384 6.475896 6.798045 8.180818 35 H 6.036857 7.121843 9.256544 8.972369 10.011840 36 H 1.084544 2.087037 4.461984 3.869768 4.934252 37 H 4.843021 3.492872 1.079728 2.241126 2.946306 38 H 6.212087 4.850133 2.707833 2.747847 2.171369 39 H 8.167842 6.884681 5.050547 4.654527 3.407313 40 H 6.985254 6.218298 5.929239 4.636967 3.410128 41 H 4.518205 3.816048 4.096053 2.690133 2.156530 42 H 2.689698 3.870292 6.064981 5.869473 7.062871 43 H 2.751922 3.449734 5.160925 5.334064 6.648075 26 27 28 29 30 26 C 0.000000 27 C 1.387721 0.000000 28 C 2.414672 1.406145 0.000000 29 C 2.803269 2.440659 1.406450 0.000000 30 C 2.427412 2.799764 2.412081 1.386457 0.000000 31 C 3.722056 2.455069 1.431472 2.455212 3.719863 32 H 12.526083 13.779388 14.009201 13.021012 11.692370 33 H 9.488466 10.841301 11.409571 10.732998 9.366156 34 H 9.198546 10.487181 10.860991 10.024077 8.670456 35 H 11.270862 12.302591 12.209565 11.064627 9.913084 36 H 6.261609 7.340878 7.335497 6.248597 4.944592 37 H 2.879714 4.213645 5.267552 5.316243 4.329211 38 H 1.082053 2.127853 3.387485 3.885194 3.416691 39 H 2.145542 1.082635 2.164944 3.422264 3.882395 40 H 3.886257 3.422507 2.165445 1.082993 2.146294 41 H 3.406682 3.881704 3.394376 2.140681 1.081962 42 H 8.260278 9.413436 9.530287 8.521399 7.234112 43 H 7.647452 8.900025 9.267018 8.470759 7.147023 31 32 33 34 35 31 C 0.000000 32 H 15.370359 0.000000 33 H 12.828412 4.181756 0.000000 34 H 12.252835 5.089773 3.778743 0.000000 35 H 13.421003 6.300548 7.417764 4.272464 0.000000 36 H 8.657135 6.842481 5.424687 4.569968 5.831868 37 H 6.599523 10.729157 7.203214 7.239083 10.195964 38 H 4.580850 12.517188 9.211086 9.113048 11.551821 39 H 2.682132 14.652055 11.546297 11.300190 13.271161 40 H 2.682269 13.369211 11.366476 10.530457 11.177520 41 H 4.592926 10.965323 8.959512 8.112394 9.048416 42 H 10.855445 4.622425 3.834099 4.475658 6.158024 43 H 10.642714 5.151562 2.764127 4.487852 7.271435 36 37 38 39 40 36 H 0.000000 37 H 5.538425 0.000000 38 H 6.610787 2.205207 0.000000 39 H 8.336406 4.648014 2.445843 0.000000 40 H 6.575556 6.340411 4.968157 4.318604 0.000000 41 H 4.150077 4.822647 4.312852 4.964338 2.468732 42 H 2.661411 7.034696 8.427920 10.337918 8.864398 43 H 3.293881 5.985561 7.603937 9.712096 9.008052 41 42 43 41 H 0.000000 42 H 6.514525 0.000000 43 H 6.657375 1.775406 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3138646 0.0580528 0.0545753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2789.1526598129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.08D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.012535 0.008762 -0.004791 Rot= 1.000000 -0.000470 0.000208 -0.000718 Ang= -0.10 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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3403 2724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1960 1830. Error on total polarization charges = 0.00882 SCF Done: E(RB3LYP) = -1754.74427850 A.U. after 15 cycles NFock= 15 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 0.000863735 -0.000481045 -0.002599539 2 9 0.000003873 0.001855753 0.002363113 3 9 0.003825985 0.003853525 -0.003211847 4 8 0.004667236 0.001176503 0.000387232 5 1 -0.005255830 0.000783211 -0.000829411 6 7 -0.000161102 -0.002759977 0.001450828 7 7 -0.000554144 0.004565808 0.001672912 8 7 0.001321133 0.003626852 -0.001109410 9 7 -0.000511824 -0.001962389 0.001672565 10 7 0.000368694 -0.000358771 -0.001433672 11 6 -0.001781607 -0.004014672 0.006916577 12 6 0.002157496 -0.000096261 -0.006532611 13 6 -0.001141868 -0.000664675 -0.004635713 14 6 -0.001445051 0.003797294 -0.000157355 15 6 0.000117339 0.000763387 0.001099707 16 6 -0.000243140 -0.000209371 0.000629828 17 6 0.000029598 0.001060596 -0.002886980 18 6 0.000741123 -0.001096636 -0.001209733 19 6 -0.001566044 -0.003746024 -0.001004289 20 6 -0.000468317 -0.001310061 0.001143795 21 6 -0.000390238 -0.002540749 0.004278187 22 6 0.001523975 0.001526095 -0.002775575 23 6 -0.001362951 0.000536345 0.002930385 24 6 -0.000004415 -0.000295517 0.000782987 25 6 0.000246156 -0.000607184 -0.000665010 26 6 -0.000226302 0.002595875 -0.000338044 27 6 0.000113590 0.001957444 -0.001299394 28 6 -0.000290690 0.000463651 0.001062206 29 6 0.000147393 -0.002900041 0.000491688 30 6 0.000321859 -0.001553095 -0.000566756 31 6 -0.000694742 0.000519605 0.002832273 32 1 -0.000112457 -0.000019036 0.000068381 33 1 -0.000092241 -0.001126328 -0.000538718 34 1 0.000649390 -0.000845923 -0.000002088 35 1 -0.000316076 0.000105472 -0.000135115 36 1 -0.001008001 -0.002614724 0.000501145 37 1 -0.000315332 -0.000145076 0.000945720 38 1 0.000306309 -0.001159051 -0.000573956 39 1 -0.000267182 0.000078119 0.001192518 40 1 -0.000235114 0.000552649 0.000757362 41 1 0.000342109 -0.000122715 -0.001315353 42 1 -0.000166704 0.001906501 -0.000484078 43 1 0.000864377 -0.001095361 0.001125239 ------------------------------------------------------------------- Cartesian Forces: Max 0.006916577 RMS 0.001902040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010114323 RMS 0.002061257 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.72D-03 DEPred=-9.01D-04 R=-1.91D+00 Trust test=-1.91D+00 RLast= 4.06D-01 DXMaxT set to 2.46D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00869 0.01020 0.01078 0.01079 Eigenvalues --- 0.01359 0.01400 0.01462 0.01498 0.01602 Eigenvalues --- 0.01649 0.01656 0.01734 0.01759 0.01869 Eigenvalues --- 0.01962 0.02020 0.02021 0.02061 0.02085 Eigenvalues --- 0.02092 0.02128 0.02129 0.02135 0.02140 Eigenvalues --- 0.02160 0.02162 0.02165 0.02171 0.02233 Eigenvalues --- 0.02245 0.02258 0.02387 0.02402 0.02450 Eigenvalues --- 0.02489 0.03323 0.04319 0.05475 0.06686 Eigenvalues --- 0.06858 0.07368 0.09352 0.12537 0.13008 Eigenvalues --- 0.15990 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16080 Eigenvalues --- 0.16419 0.17138 0.19654 0.22002 0.22046 Eigenvalues --- 0.22154 0.22972 0.23479 0.23560 0.23653 Eigenvalues --- 0.23796 0.24080 0.24671 0.24971 0.24988 Eigenvalues --- 0.24992 0.24996 0.24998 0.24999 0.25000 Eigenvalues --- 0.25435 0.26174 0.26532 0.27352 0.30685 Eigenvalues --- 0.33267 0.34350 0.34630 0.34995 0.34998 Eigenvalues --- 0.35113 0.35352 0.35386 0.35406 0.35541 Eigenvalues --- 0.35619 0.35804 0.35867 0.35928 0.36167 Eigenvalues --- 0.38608 0.40556 0.41105 0.41282 0.41921 Eigenvalues --- 0.42463 0.43042 0.43818 0.44777 0.44890 Eigenvalues --- 0.45666 0.45818 0.46076 0.46281 0.47202 Eigenvalues --- 0.47703 0.48054 0.50126 0.50465 0.51063 Eigenvalues --- 0.52453 0.52971 0.53351 0.54549 0.55312 Eigenvalues --- 0.58422 0.61921 1.25619 RFO step: Lambda=-3.63756909D-04 EMin= 2.29976970D-03 Quartic linear search produced a step of -0.74067. Iteration 1 RMS(Cart)= 0.07472218 RMS(Int)= 0.00273032 Iteration 2 RMS(Cart)= 0.00430267 RMS(Int)= 0.00003051 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00002967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37537 0.00119 0.01009 -0.00433 0.00576 3.38113 R2 3.19496 0.00396 0.01881 -0.00540 0.01341 3.20837 R3 2.56922 -0.00261 -0.01035 0.00357 -0.00678 2.56244 R4 2.61253 0.00178 -0.01356 0.00803 -0.00553 2.60700 R5 1.82241 0.00497 0.00712 -0.00021 0.00691 1.82932 R6 2.68084 -0.00183 0.00618 -0.00577 0.00040 2.68124 R7 2.58093 -0.00045 -0.00052 -0.00034 -0.00085 2.58008 R8 2.51047 -0.00592 -0.00730 -0.00087 -0.00817 2.50230 R9 2.57956 -0.00315 -0.00019 -0.00293 -0.00312 2.57644 R10 2.50262 -0.00014 -0.00113 0.00045 -0.00067 2.50194 R11 2.54811 0.00412 0.00681 0.00001 0.00681 2.55492 R12 2.74447 -0.00164 -0.00547 0.00128 -0.00420 2.74027 R13 2.54178 0.00161 -0.00397 0.00343 -0.00054 2.54124 R14 2.54054 0.00063 0.00578 -0.00252 0.00326 2.54380 R15 2.20046 -0.00151 -0.00093 -0.00003 -0.00096 2.19951 R16 2.04304 -0.00009 0.00055 -0.00057 -0.00002 2.04301 R17 2.03819 0.00067 0.00176 -0.00018 0.00158 2.03977 R18 2.94555 0.00073 -0.00190 0.00320 0.00130 2.94685 R19 2.05133 0.00173 0.00287 -0.00064 0.00224 2.05356 R20 2.05910 0.00179 0.00409 0.00010 0.00419 2.06329 R21 2.98209 0.00077 -0.00027 -0.00009 -0.00037 2.98172 R22 2.79965 0.00330 0.00135 0.00138 0.00273 2.80238 R23 2.64505 0.00146 0.00153 0.00107 0.00264 2.64770 R24 2.64622 0.00141 -0.00083 0.00042 -0.00043 2.64580 R25 2.62527 0.00065 0.00183 -0.00062 0.00125 2.62652 R26 2.04375 0.00087 0.00148 -0.00000 0.00148 2.04523 R27 2.64860 -0.00377 0.00106 -0.00445 -0.00338 2.64521 R28 2.62329 -0.00146 -0.01360 0.00605 -0.00759 2.61570 R29 2.05743 0.00033 -0.00039 0.00057 0.00019 2.05761 R30 2.59011 0.00081 -0.00556 0.00359 -0.00201 2.58810 R31 2.61250 0.00152 0.00535 -0.00145 0.00390 2.61640 R32 2.04949 -0.00256 -0.00079 -0.00089 -0.00168 2.04781 R33 2.66009 -0.00101 -0.01014 0.00445 -0.00569 2.65440 R34 2.04039 0.00070 0.00114 0.00024 0.00138 2.04177 R35 2.78921 -0.00007 0.00034 -0.00027 0.00007 2.78927 R36 2.65737 -0.00072 -0.00107 -0.00013 -0.00120 2.65617 R37 2.65935 -0.00174 -0.00137 -0.00111 -0.00248 2.65687 R38 2.62241 0.00159 0.00069 0.00123 0.00192 2.62433 R39 2.04478 0.00125 0.00309 -0.00014 0.00295 2.04773 R40 2.65723 -0.00131 -0.00082 -0.00095 -0.00177 2.65546 R41 2.04588 0.00088 0.00212 -0.00006 0.00206 2.04795 R42 2.65780 -0.00073 -0.00107 -0.00017 -0.00125 2.65656 R43 2.70509 0.00140 0.00141 0.00083 0.00225 2.70734 R44 2.62002 0.00200 0.00174 0.00105 0.00279 2.62281 R45 2.04656 0.00068 0.00193 -0.00022 0.00171 2.04827 R46 2.04461 0.00096 0.00168 0.00031 0.00200 2.04661 A1 1.54855 0.00116 -0.00076 0.00270 0.00189 1.55044 A2 1.92655 -0.00343 -0.01656 0.00037 -0.01620 1.91035 A3 1.79613 -0.00301 -0.00270 -0.00666 -0.00936 1.78677 A4 1.79489 -0.00479 -0.00438 -0.00776 -0.01214 1.78275 A5 1.90942 0.00157 -0.00060 0.00425 0.00364 1.91307 A6 2.12001 -0.00266 -0.00647 -0.00140 -0.00786 2.11216 A7 2.25350 0.00108 0.00697 -0.00276 0.00422 2.25772 A8 1.95676 0.00251 0.00496 0.00167 0.00660 1.96336 A9 1.99921 0.00538 0.00601 0.00881 0.01482 2.01403 A10 2.15656 -0.00266 -0.00353 -0.00400 -0.00754 2.14902 A11 2.12739 -0.00271 -0.00246 -0.00483 -0.00730 2.12009 A12 1.92512 0.00086 0.00167 0.00137 0.00303 1.92815 A13 2.22050 -0.00147 -0.00373 -0.00221 -0.00594 2.21456 A14 2.13755 0.00062 0.00207 0.00085 0.00293 2.14048 A15 1.95920 0.00312 0.00830 0.00095 0.00925 1.96845 A16 1.88285 -0.00125 -0.00516 -0.00077 -0.00594 1.87691 A17 1.90297 -0.00074 0.00338 -0.00326 0.00012 1.90309 A18 1.92356 -0.00124 -0.00475 0.00099 -0.00375 1.91980 A19 1.88522 -0.00062 -0.00317 0.00109 -0.00205 1.88316 A20 1.90969 0.00072 0.00145 0.00096 0.00240 1.91210 A21 1.82893 0.00370 0.00106 -0.00127 -0.00015 1.82879 A22 1.96325 -0.00330 -0.01150 -0.00275 -0.01421 1.94905 A23 1.97028 -0.00482 -0.00960 -0.00825 -0.01780 1.95248 A24 1.93472 -0.00350 -0.00381 0.00574 0.00187 1.93659 A25 1.91606 0.00024 0.01450 -0.00003 0.01438 1.93044 A26 1.85202 0.00735 0.00938 0.00660 0.01588 1.86790 A27 2.09747 -0.00855 -0.00131 -0.00602 -0.00731 2.09016 A28 2.12684 0.01011 -0.00474 0.01087 0.00614 2.13298 A29 2.05836 -0.00160 0.00534 -0.00473 0.00069 2.05905 A30 2.07200 0.00201 0.00736 -0.00082 0.00668 2.07867 A31 2.13309 -0.00144 -0.00275 0.00126 -0.00150 2.13159 A32 2.07745 -0.00055 -0.00527 -0.00019 -0.00547 2.07198 A33 2.05897 0.00111 0.00515 -0.00063 0.00445 2.06343 A34 2.09141 -0.00088 -0.00076 -0.00125 -0.00208 2.08933 A35 2.13237 -0.00025 -0.00490 0.00169 -0.00316 2.12921 A36 2.07499 -0.00128 -0.01817 0.00717 -0.01100 2.06399 A37 2.06432 0.00061 0.00990 -0.00438 0.00553 2.06985 A38 2.14305 0.00067 0.00773 -0.00278 0.00496 2.14801 A39 2.07119 0.00403 0.03946 -0.01490 0.02447 2.09566 A40 2.04594 0.00561 0.01350 -0.00170 0.01174 2.05768 A41 2.08263 -0.00270 0.01578 -0.01040 0.00534 2.08797 A42 2.15454 -0.00295 -0.02994 0.01197 -0.01809 2.13646 A43 2.24152 -0.00298 -0.00048 -0.00434 -0.00483 2.23670 A44 2.03413 0.00254 0.00322 0.00118 0.00440 2.03853 A45 2.00747 0.00044 -0.00269 0.00318 0.00049 2.00796 A46 1.96807 -0.00258 -0.00401 -0.00201 -0.00604 1.96203 A47 2.19169 0.00047 0.00010 -0.00042 -0.00031 2.19137 A48 2.12170 0.00214 0.00437 0.00250 0.00688 2.12858 A49 1.95510 -0.00090 -0.00292 -0.00008 -0.00305 1.95205 A50 2.09241 0.00119 0.00408 0.00058 0.00466 2.09707 A51 2.23563 -0.00028 -0.00119 -0.00037 -0.00156 2.23407 A52 1.99622 -0.00018 0.00271 -0.00211 0.00057 1.99679 A53 2.10170 -0.00070 -0.00623 0.00238 -0.00384 2.09786 A54 2.18524 0.00088 0.00352 -0.00031 0.00321 2.18846 A55 2.11494 0.00213 0.00533 0.00104 0.00637 2.12132 A56 2.08677 -0.00096 -0.00120 -0.00105 -0.00225 2.08451 A57 2.08148 -0.00117 -0.00413 0.00001 -0.00412 2.07736 A58 2.10413 0.00077 0.00268 -0.00003 0.00265 2.10678 A59 2.11153 -0.00084 -0.00409 0.00026 -0.00383 2.10770 A60 2.06752 0.00007 0.00141 -0.00023 0.00118 2.06870 A61 2.08739 0.00086 0.00295 -0.00000 0.00295 2.09034 A62 2.09558 0.00044 0.00240 0.00032 0.00273 2.09831 A63 2.10021 -0.00130 -0.00535 -0.00032 -0.00567 2.09453 A64 2.10136 -0.00201 -0.00677 -0.00008 -0.00685 2.09450 A65 2.09100 0.00073 0.00239 0.00025 0.00264 2.09363 A66 2.09083 0.00129 0.00438 -0.00017 0.00421 2.09505 A67 2.08488 0.00143 0.00495 0.00009 0.00505 2.08993 A68 2.10009 -0.00142 -0.00574 -0.00023 -0.00597 2.09412 A69 2.09821 -0.00002 0.00079 0.00014 0.00093 2.09914 A70 2.10713 0.00011 0.00032 0.00000 0.00033 2.10746 A71 2.08569 -0.00105 -0.00545 0.00016 -0.00528 2.08040 A72 2.09036 0.00093 0.00513 -0.00017 0.00496 2.09532 A73 3.13757 0.00036 0.00467 -0.00567 -0.00101 3.13656 A74 3.14126 0.00001 0.00034 -0.00072 -0.00038 3.14088 D1 -0.01066 0.00020 -0.00114 0.01547 0.01431 0.00365 D2 3.06836 0.00064 0.00825 0.01673 0.02496 3.09332 D3 0.00672 -0.00025 0.00009 -0.01700 -0.01694 -0.01022 D4 3.13866 -0.00008 -0.00240 -0.00328 -0.00567 3.13300 D5 -2.93961 0.00172 0.00976 -0.00189 0.00788 -2.93173 D6 -0.83628 -0.00200 -0.00040 0.00276 0.00233 -0.83395 D7 1.25904 0.00169 -0.00325 0.00342 0.00019 1.25923 D8 0.00151 0.00007 -0.00054 0.00423 0.00370 0.00522 D9 3.13492 0.00009 0.00089 0.00103 0.00192 3.13685 D10 -0.00316 -0.00003 -0.00047 -0.00130 -0.00175 -0.00491 D11 -3.13974 -0.00018 -0.00470 -0.00084 -0.00553 3.13792 D12 -0.00266 0.00005 -0.00150 0.00412 0.00260 -0.00006 D13 -3.12232 0.00001 0.00200 0.00032 0.00232 -3.12000 D14 0.00069 -0.00007 0.00128 -0.00523 -0.00396 -0.00327 D15 -3.13287 -0.00009 -0.00011 -0.00209 -0.00220 -3.13507 D16 0.00383 -0.00000 0.00130 -0.00178 -0.00049 0.00334 D17 3.14069 0.00013 0.00530 -0.00222 0.00307 -3.13943 D18 3.12132 -0.00002 -0.00282 0.00243 -0.00038 3.12094 D19 -0.02501 0.00011 0.00117 0.00199 0.00318 -0.02183 D20 1.80255 -0.00043 -0.00385 0.00164 -0.00221 1.80034 D21 -0.32007 0.00000 0.00040 0.00032 0.00073 -0.31935 D22 -2.39243 0.00027 -0.00025 0.00143 0.00117 -2.39127 D23 -1.31239 -0.00047 0.00058 -0.00308 -0.00249 -1.31488 D24 2.84817 -0.00003 0.00484 -0.00440 0.00045 2.84862 D25 0.77581 0.00023 0.00419 -0.00329 0.00089 0.77670 D26 0.01169 -0.00006 0.00197 -0.00935 -0.00741 0.00429 D27 -3.07017 -0.00042 -0.00688 -0.01045 -0.01735 -3.08752 D28 -0.00662 -0.00014 -0.00196 -0.00386 -0.00583 -0.01245 D29 3.14157 -0.00006 -0.00210 0.00240 0.00027 -3.14134 D30 1.12415 0.00028 0.00238 -0.00120 0.00119 1.12535 D31 -0.99801 0.00390 0.01754 -0.00025 0.01730 -0.98071 D32 -3.03849 -0.00316 -0.00069 -0.01175 -0.01246 -3.05095 D33 -3.05985 -0.00008 -0.00196 -0.00086 -0.00281 -3.06266 D34 1.10117 0.00353 0.01320 0.00009 0.01330 1.11447 D35 -0.93931 -0.00352 -0.00503 -0.01141 -0.01646 -0.95577 D36 -0.97438 -0.00031 -0.00485 0.00154 -0.00331 -0.97769 D37 -3.09654 0.00331 0.01031 0.00249 0.01280 -3.08374 D38 1.14616 -0.00375 -0.00791 -0.00901 -0.01696 1.12920 D39 -0.13687 0.00152 0.10166 -0.01490 0.08675 -0.05012 D40 3.03980 0.00279 0.11969 -0.01903 0.10070 3.14049 D41 1.90440 0.00176 0.09333 -0.01447 0.07879 1.98319 D42 -1.20212 0.00302 0.11136 -0.01860 0.09274 -1.10938 D43 -2.29933 0.00453 0.11438 -0.00743 0.10696 -2.19237 D44 0.87734 0.00580 0.13242 -0.01157 0.12091 0.99825 D45 0.12414 0.00133 0.00797 -0.01004 -0.00205 0.12209 D46 -3.03049 0.00157 0.01754 -0.00775 0.00980 -3.02069 D47 -1.90931 -0.00048 0.00321 -0.00339 -0.00015 -1.90947 D48 1.21925 -0.00025 0.01278 -0.00110 0.01170 1.23095 D49 2.28220 -0.00070 -0.00593 -0.01405 -0.02001 2.26219 D50 -0.87242 -0.00047 0.00364 -0.01176 -0.00816 -0.88058 D51 -3.12214 0.00011 0.00891 -0.00038 0.00852 -3.11362 D52 -0.01967 0.00048 -0.00683 0.00730 0.00045 -0.01923 D53 -0.01426 -0.00086 -0.00875 0.00390 -0.00473 -0.01899 D54 3.08820 -0.00049 -0.02450 0.01159 -0.01280 3.07540 D55 0.03402 0.00324 0.01853 0.01012 0.02870 0.06272 D56 -3.12043 -0.00082 -0.00678 -0.00181 -0.00858 -3.12901 D57 -3.07325 0.00462 0.03639 0.00610 0.04256 -3.03069 D58 0.05548 0.00056 0.01108 -0.00582 0.00529 0.06078 D59 3.12255 0.00110 0.01306 0.00784 0.02093 -3.13970 D60 -0.05094 0.00031 -0.00131 0.00084 -0.00042 -0.05137 D61 0.01882 0.00077 0.02823 0.00038 0.02864 0.04747 D62 3.12851 -0.00003 0.01386 -0.00662 0.00729 3.13580 D63 -3.09693 -0.00044 -0.00749 -0.01034 -0.01779 -3.11472 D64 0.08720 -0.00052 0.00385 -0.01029 -0.00641 0.08079 D65 0.07715 0.00033 0.00697 -0.00322 0.00376 0.08091 D66 -3.02191 0.00025 0.01832 -0.00317 0.01514 -3.00677 D67 -0.03595 -0.00058 -0.00437 0.00131 -0.00305 -0.03900 D68 3.06108 -0.00050 -0.01623 0.00123 -0.01498 3.04610 D69 3.09869 -0.00402 -0.03061 -0.00896 -0.03945 3.05924 D70 -0.02978 0.00007 -0.00470 0.00315 -0.00159 -0.03138 D71 0.07115 -0.00014 -0.00356 0.00074 -0.00282 0.06833 D72 -3.13817 0.00017 0.00637 0.00195 0.00833 -3.12984 D73 -3.05757 -0.00039 -0.01301 -0.00151 -0.01452 -3.07210 D74 0.01629 -0.00008 -0.00307 -0.00030 -0.00337 0.01292 D75 -0.00171 0.00028 0.00100 0.01599 0.01699 0.01529 D76 3.13293 0.00018 0.00111 0.00940 0.01049 -3.13976 D77 -3.13267 0.00008 0.00369 0.00087 0.00458 -3.12809 D78 0.00197 -0.00001 0.00380 -0.00572 -0.00192 0.00004 D79 -3.08229 -0.00004 0.00303 -0.00567 -0.00264 -3.08493 D80 0.05947 -0.00005 0.00266 -0.00548 -0.00282 0.05665 D81 0.06666 0.00006 0.00288 0.00131 0.00419 0.07085 D82 -3.07477 0.00005 0.00251 0.00151 0.00401 -3.07076 D83 -3.13981 -0.00000 0.00035 -0.00005 0.00031 -3.13950 D84 0.00557 0.00003 0.00157 -0.00029 0.00128 0.00685 D85 0.00162 0.00001 0.00072 -0.00024 0.00048 0.00211 D86 -3.13618 0.00004 0.00194 -0.00048 0.00146 -3.13473 D87 3.14042 -0.00001 -0.00051 -0.00021 -0.00072 3.13970 D88 -0.00000 -0.00001 -0.00085 0.00013 -0.00073 -0.00073 D89 -0.00101 -0.00003 -0.00087 -0.00002 -0.00089 -0.00190 D90 -3.14144 -0.00002 -0.00122 0.00032 -0.00090 3.14085 D91 -0.00099 0.00001 -0.00008 0.00025 0.00016 -0.00083 D92 -3.14114 0.00001 0.00029 0.00007 0.00035 -3.14078 D93 3.13691 -0.00002 -0.00129 0.00049 -0.00080 3.13611 D94 -0.00324 -0.00002 -0.00091 0.00030 -0.00061 -0.00384 D95 -0.00026 -0.00001 -0.00042 -0.00000 -0.00042 -0.00068 D96 3.14143 0.00000 0.00007 0.00000 0.00007 3.14150 D97 3.13988 -0.00002 -0.00079 0.00018 -0.00061 3.13928 D98 -0.00162 -0.00000 -0.00030 0.00019 -0.00011 -0.00173 D99 0.00086 0.00000 0.00028 -0.00025 0.00002 0.00088 D100 -3.14141 0.00001 0.00028 -0.00002 0.00026 -3.14115 D101 -3.14082 -0.00001 -0.00022 -0.00026 -0.00047 -3.14130 D102 0.00009 -0.00001 -0.00021 -0.00003 -0.00024 -0.00014 D103 -0.00021 0.00002 0.00038 0.00026 0.00064 0.00042 D104 3.14021 0.00001 0.00072 -0.00007 0.00064 3.14085 D105 -3.14113 0.00001 0.00037 0.00003 0.00041 -3.14073 D106 -0.00071 0.00001 0.00071 -0.00030 0.00041 -0.00030 Item Value Threshold Converged? Maximum Force 0.010114 0.000002 NO RMS Force 0.002061 0.000001 NO Maximum Displacement 0.467734 0.000006 NO RMS Displacement 0.075597 0.000004 NO Predicted change in Energy=-5.655887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172818 5.343262 7.723012 2 9 0 -0.332226 7.422930 1.365858 3 9 0 2.885813 10.211633 4.791442 4 8 0 2.675038 5.938350 5.019716 5 1 0 1.726694 5.745227 4.998846 6 7 0 5.243517 6.035851 1.664834 7 7 0 4.977744 8.123879 2.523295 8 7 0 4.760498 7.177651 3.480531 9 7 0 1.864075 7.726493 8.757228 10 7 0 -0.049594 9.136943 16.006139 11 6 0 5.259528 7.385760 1.460904 12 6 0 4.921720 5.946236 2.946168 13 6 0 4.387519 7.552541 4.830754 14 6 0 2.869754 7.340266 5.118990 15 6 0 1.982226 8.126966 4.078298 16 6 0 1.185156 7.419405 3.168838 17 6 0 0.434587 8.125373 2.236068 18 6 0 0.402991 9.524651 2.215410 19 6 0 1.221920 10.211683 3.094769 20 6 0 2.001208 9.523928 3.986622 21 6 0 2.517479 7.852922 6.465186 22 6 0 2.176155 7.127833 7.594211 23 6 0 1.739464 5.496685 9.357385 24 6 0 1.628157 6.842345 9.744479 25 6 0 1.269876 7.316311 11.095636 26 6 0 1.083510 6.421415 12.163388 27 6 0 0.744160 6.886181 13.427280 28 6 0 0.585727 8.265488 13.644113 29 6 0 0.771457 9.169726 12.583875 30 6 0 1.110244 8.694263 11.324701 31 6 0 0.235579 8.749374 14.946330 32 1 0 5.493545 7.836414 0.506463 33 1 0 4.796867 5.041228 3.521037 34 1 0 1.166708 6.337661 3.139803 35 1 0 -0.299154 10.020227 1.546849 36 1 0 2.525244 8.928653 6.595777 37 1 0 1.586571 4.615324 9.963369 38 1 0 1.205626 5.354301 12.019948 39 1 0 0.603093 6.189242 14.245106 40 1 0 0.649561 10.233603 12.751628 41 1 0 1.253854 9.386373 10.504158 42 1 0 4.648249 8.599061 4.963915 43 1 0 4.952039 6.942339 5.538637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.142385 0.000000 3 F 5.727433 5.465095 0.000000 4 O 2.813212 4.959666 4.284563 0.000000 5 H 2.789567 4.500271 4.619020 0.968033 0.000000 6 N 6.827181 5.753459 5.724649 4.226326 4.854704 7 N 6.529663 5.479669 3.725505 4.038701 4.728177 8 N 5.297142 5.519768 3.799734 2.872995 3.682538 9 N 2.616240 7.716750 4.790336 4.221861 4.250849 10 N 9.377703 14.742983 11.642207 11.762488 11.654160 11 C 7.274172 5.592686 4.971174 4.630305 5.262062 12 C 5.544211 5.681721 5.073811 3.057326 3.802904 13 C 4.260396 5.856474 3.054085 2.360913 3.220967 14 C 3.354799 4.934116 2.890033 1.418851 1.966003 15 C 4.590128 3.634513 2.381361 2.481188 2.566200 16 C 5.101602 2.356522 3.649879 2.799825 2.538712 17 C 6.392819 1.355985 4.109857 4.189437 3.868795 18 C 7.137925 2.383173 3.643115 5.088014 4.876858 19 C 6.784273 3.630653 2.376392 4.906969 4.881550 20 C 5.609637 4.089927 1.379565 3.791794 3.921547 21 C 2.828306 5.857376 2.915579 2.404121 2.686610 22 C 1.789216 6.720970 4.227168 2.879545 2.974817 23 C 1.697796 8.477430 6.662783 4.459343 4.365638 24 C 2.574924 8.624469 6.120978 4.923063 4.871797 25 C 4.010339 9.861373 7.122990 6.386710 6.312514 26 C 4.697440 10.935903 8.482902 7.334737 7.225066 27 C 6.079501 12.121245 9.498578 8.678352 8.561871 28 C 6.791001 12.341316 9.351345 9.173932 9.077123 29 C 6.342998 11.406722 8.141135 8.442862 8.376893 30 C 5.032935 10.142759 6.938193 7.056662 7.006659 31 C 8.217713 13.656905 10.596399 10.601438 10.497655 32 H 8.325960 5.903316 5.550043 5.649432 6.224446 33 H 4.963211 6.051851 5.656779 2.748277 3.479296 34 H 4.796549 2.563492 4.548724 2.443068 2.029926 35 H 8.132013 2.603806 4.550608 6.129302 5.856276 36 H 3.774903 6.146901 2.243139 3.383537 3.649941 37 H 2.427504 9.245627 7.730169 5.232099 5.093407 38 H 4.404457 10.961471 8.869498 7.176596 7.051256 39 H 6.761466 12.971963 10.524361 9.458526 9.324856 40 H 7.177933 11.768583 8.268365 9.073821 9.022824 41 H 4.992595 9.480468 5.998288 6.632325 6.617399 42 H 4.933619 6.255752 2.395061 3.313014 4.084247 43 H 3.879770 6.750297 3.939019 2.542048 3.482428 6 7 8 9 10 6 N 0.000000 7 N 2.273202 0.000000 8 N 2.198584 1.363394 0.000000 9 N 8.036227 6.979596 6.044338 0.000000 10 N 15.598296 14.425238 13.559745 7.628776 0.000000 11 C 1.365319 1.323970 2.090749 8.054908 15.582596 12 C 1.324161 2.219028 1.352005 6.803449 14.333786 13 C 3.613327 2.449317 1.450089 4.670677 12.127965 14 C 4.389470 3.434429 2.507171 3.794382 11.414055 15 C 4.564382 3.375081 2.996217 4.697523 12.141736 16 C 4.543847 3.911104 3.597035 5.637848 13.010413 17 C 5.274298 4.552228 4.600040 6.687904 13.815664 18 C 5.992124 4.794301 5.108503 6.939994 13.803599 19 C 5.971225 4.334942 4.677146 6.217071 13.018268 20 C 5.298108 3.600171 3.657161 5.099829 12.199358 21 C 5.811748 4.654548 3.794112 2.386709 9.963351 22 C 6.764514 5.878367 4.858361 1.344766 8.930342 23 C 8.470209 8.005835 6.818336 2.312522 7.788333 24 C 8.888303 8.062726 7.011493 1.346120 6.876657 25 C 10.313556 9.374725 8.378156 2.447340 5.400809 26 C 11.299290 10.535408 9.459606 3.730206 4.839912 27 C 12.622298 11.762313 10.730971 4.875420 3.513757 28 C 13.044900 11.957527 11.041309 5.079994 2.596581 29 C 12.208438 10.954538 10.136650 4.233198 3.519530 30 C 10.838087 9.630558 8.783819 2.845481 4.843248 31 C 14.451325 13.312068 12.426172 6.480993 1.163928 32 H 2.155542 2.101499 3.133114 9.014447 16.512350 33 H 2.152733 3.245141 2.137116 6.574923 14.005030 34 H 4.345918 4.253781 3.706347 5.828433 13.223387 35 H 6.827179 5.691681 6.117143 7.869583 14.488393 36 H 6.330207 4.821569 4.215107 2.560118 9.758488 37 H 9.179152 8.897455 7.659407 3.348306 7.722509 38 H 11.135415 10.587060 9.427798 4.087321 5.636814 39 H 13.409709 12.660222 11.581754 5.836953 3.495165 40 H 12.713873 11.304994 10.592067 4.869895 3.504757 41 H 10.260461 8.896933 8.155142 2.485827 5.659769 42 H 4.219991 2.508185 2.057531 4.785626 12.012067 43 H 3.989114 3.238670 2.080351 4.528769 11.806830 11 12 13 14 15 11 C 0.000000 12 C 2.095794 0.000000 13 C 3.484839 2.533229 0.000000 14 C 4.369746 3.297732 1.559408 0.000000 15 C 4.259207 3.831177 2.584876 1.577859 0.000000 16 C 4.417995 4.022650 3.610376 2.578221 1.401100 17 C 4.942465 5.038575 4.763003 3.854564 2.406034 18 C 5.360046 5.810161 5.158071 4.391723 2.813869 19 C 5.192074 5.648418 4.483937 3.880446 2.427229 20 C 4.644100 4.734111 3.208333 2.608641 1.400095 21 C 5.725374 4.668973 2.501729 1.482956 2.461469 22 C 6.869583 5.526174 3.564717 2.579327 3.660262 23 C 8.849512 7.171649 5.632862 4.758187 5.903056 24 C 9.060892 7.607075 5.680066 4.815043 5.820758 25 C 10.428337 9.034760 7.001732 6.187122 7.099834 26 C 11.528758 9.995739 8.121788 7.325196 8.311755 27 C 12.799698 11.322067 9.360468 8.587900 9.511877 28 C 13.078567 11.773945 9.624823 8.874150 9.668207 29 C 12.126244 10.977293 8.706439 7.967075 8.654372 30 C 10.780688 9.606186 7.363112 6.590906 7.320693 31 C 14.455318 13.184134 10.999813 10.271372 11.025075 32 H 1.081115 3.138776 4.472512 5.329713 5.017149 33 H 3.155159 1.079399 2.861751 3.398941 4.213611 34 H 4.546251 3.780320 3.835214 2.796920 2.178865 35 H 6.151971 6.768531 6.232046 5.475797 3.898380 36 H 6.018617 5.287490 2.911539 2.196033 2.697271 37 H 9.667359 7.882617 6.543416 5.704373 6.864563 38 H 11.491491 9.823096 8.163407 7.371337 8.447520 39 H 13.658325 12.098577 10.237699 9.473574 10.441301 40 H 12.523676 11.523016 9.159731 8.459186 9.024443 41 H 10.091002 9.078050 6.735749 5.983120 6.588498 42 H 3.757240 3.344184 1.086700 2.184413 2.848661 43 H 4.113280 2.777415 1.091846 2.161103 3.515070 16 17 18 19 20 16 C 0.000000 17 C 1.389894 0.000000 18 C 2.439850 1.399787 0.000000 19 C 2.793502 2.389550 1.384171 0.000000 20 C 2.400777 2.733989 2.385684 1.369561 0.000000 21 C 3.581749 4.722086 5.032527 4.312996 3.033492 22 C 4.544339 5.721699 6.149825 5.537660 4.334349 23 C 6.504016 7.702328 8.307736 7.856170 6.718057 24 C 6.615762 7.710188 8.085955 7.465662 6.362623 25 C 7.927921 8.935560 9.191663 8.508781 7.479739 26 C 9.050317 10.093376 10.442961 9.829808 8.793592 27 C 10.281752 11.263865 11.523191 10.864989 9.882504 28 C 10.526470 11.409906 11.499310 10.746212 9.841463 29 C 9.585285 10.405828 10.381079 9.556763 8.691979 30 C 8.255240 9.131451 9.174363 8.369398 7.438385 31 C 11.890325 12.727126 12.755602 11.982100 11.128009 32 H 5.081766 5.354259 5.628888 5.530642 5.211106 33 H 4.338689 5.494778 6.411855 6.300441 5.303497 34 H 1.082290 2.132757 3.405095 3.874677 3.400851 35 H 3.405628 2.145663 1.088842 2.178618 3.389759 36 H 3.977132 4.901344 4.903752 3.949921 2.727024 37 H 7.361362 8.564968 9.248416 8.867348 7.745180 38 H 9.088852 10.197924 10.684803 10.161361 9.085872 39 H 11.159561 12.165278 12.485134 11.869835 10.877102 40 H 10.001822 10.726968 10.562921 9.673831 8.896962 41 H 7.594774 8.403727 8.333452 7.455280 6.561687 42 H 4.075157 5.041872 5.141324 4.223030 2.969395 43 H 4.475818 5.719607 6.197258 5.529456 4.216723 21 22 23 24 25 21 C 0.000000 22 C 1.384542 0.000000 23 C 3.810772 2.441337 0.000000 24 C 3.544845 2.237288 1.404646 0.000000 25 C 4.825509 3.621718 2.559896 1.476020 0.000000 26 C 6.047726 4.750818 3.026393 2.514944 1.405584 27 C 7.249138 6.011131 4.414223 3.787663 2.428570 28 C 7.445729 6.358068 5.231961 4.280087 2.804235 29 C 6.497763 5.571288 4.983824 3.769987 2.428667 30 C 5.128651 4.184068 3.806672 2.488963 1.405953 31 C 8.828392 7.774888 6.639123 5.712730 4.236895 32 H 6.660602 7.857693 9.894760 10.063316 11.412294 33 H 4.665753 5.273785 6.604402 7.212211 8.659690 34 H 3.895994 4.635203 6.300287 6.639984 8.016463 35 H 6.068003 7.145886 9.253262 9.000811 10.047504 36 H 1.083656 2.088465 4.474632 3.882237 4.942097 37 H 4.856533 3.503315 1.080458 2.238138 2.945786 38 H 6.230526 4.865644 2.719283 2.751466 2.169785 39 H 8.182901 6.898541 5.065647 4.661860 3.410871 40 H 6.976827 6.210897 5.928504 4.636941 3.411406 41 H 4.501279 3.797293 4.084186 2.681285 2.152965 42 H 2.711220 3.897976 6.114601 5.921216 7.117363 43 H 2.759482 3.459093 5.195517 5.361651 6.676707 26 27 28 29 30 26 C 0.000000 27 C 1.388736 0.000000 28 C 2.416804 1.405207 0.000000 29 C 2.797748 2.434472 1.405790 0.000000 30 C 2.422797 2.797143 2.416327 1.387934 0.000000 31 C 3.726009 2.457164 1.432661 2.458669 3.726160 32 H 12.543306 13.798808 14.030988 13.036092 11.703995 33 H 9.507059 10.861028 11.428308 10.741669 9.371928 34 H 9.024357 10.310751 10.695540 9.867487 8.517588 35 H 11.294870 12.331074 12.255852 11.121398 9.967496 36 H 6.274004 7.349379 7.340337 6.244293 4.941648 37 H 2.890522 4.226716 5.279514 5.317333 4.326413 38 H 1.083615 2.130772 3.390752 3.881234 3.412889 39 H 2.149012 1.083727 2.161549 3.416331 3.880862 40 H 3.881638 3.416238 2.161962 1.083898 2.148934 41 H 3.401916 3.880127 3.400308 2.145895 1.083020 42 H 8.323576 9.476519 9.589640 8.568486 7.279158 43 H 7.689227 8.940922 9.301298 8.489635 7.162902 31 32 33 34 35 31 C 0.000000 32 H 15.394462 0.000000 33 H 12.848853 4.169662 0.000000 34 H 12.086249 5.282259 3.873517 0.000000 35 H 13.470230 6.277484 7.393056 4.271715 0.000000 36 H 8.660626 6.861745 5.452190 4.527981 5.887311 37 H 6.614034 10.727205 7.210481 7.050090 10.178739 38 H 4.585981 12.534252 9.231821 8.934511 11.563781 39 H 2.679750 14.675830 11.572006 11.120586 13.294217 40 H 2.681610 13.384871 11.373862 10.384266 11.246896 41 H 4.601689 10.969560 8.955290 7.970944 9.113012 42 H 10.915258 4.600547 3.842156 4.534583 6.178418 43 H 10.677784 5.139588 2.776511 4.522032 7.278928 36 37 38 39 40 36 H 0.000000 37 H 5.552169 0.000000 38 H 6.628651 2.218271 0.000000 39 H 8.349327 4.666660 2.451836 0.000000 40 H 6.566246 6.341721 4.965093 4.311553 0.000000 41 H 4.135381 4.813113 4.307847 4.963852 2.476710 42 H 2.697917 7.087917 8.495159 10.407257 8.905600 43 H 3.309430 6.026577 7.652769 9.761305 9.020587 41 42 43 41 H 0.000000 42 H 6.544927 0.000000 43 H 6.656296 1.779697 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099501 0.0577445 0.0545794 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.6354840870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.033872 -0.009714 0.004369 Rot= 0.999999 0.000063 -0.000132 -0.001446 Ang= 0.17 deg. B after Tr= 0.018116 -0.017374 0.008938 Rot= 1.000000 0.000532 -0.000315 -0.000593 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= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2933 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1283. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1975 1859. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -1754.74623347 A.U. after 12 cycles NFock= 12 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 -0.000704500 -0.000416118 -0.000351358 2 9 0.000236145 0.000497104 0.000397992 3 9 0.000539979 -0.001029790 0.001033626 4 8 0.001134074 -0.000621445 -0.000305119 5 1 -0.001111385 0.000089092 -0.000332303 6 7 -0.000454409 0.000799613 0.000627512 7 7 -0.000493425 -0.000776540 -0.000398415 8 7 -0.000148018 0.000495677 0.001502303 9 7 -0.000349915 -0.000393589 0.000690405 10 7 0.000121031 0.000038365 -0.000425084 11 6 0.000705741 0.000240846 -0.000963553 12 6 0.000235518 -0.000295061 -0.000330675 13 6 -0.000243201 -0.000119271 -0.000765999 14 6 -0.000171398 0.000848306 -0.000781685 15 6 0.000466597 0.000304475 0.000908305 16 6 -0.000496615 -0.000113643 0.000294421 17 6 -0.000197997 0.000074797 -0.000375692 18 6 -0.000061609 -0.000144063 -0.000199188 19 6 -0.000419426 -0.000960088 -0.000149656 20 6 0.000650417 -0.000483573 -0.000363475 21 6 0.000023283 0.000537063 0.000355991 22 6 0.000806988 0.000437134 -0.000339715 23 6 0.000755090 -0.000019997 0.000678448 24 6 -0.000551340 0.000390319 -0.000423579 25 6 0.000038176 -0.000255371 -0.000161712 26 6 -0.000058448 0.000587088 0.000032510 27 6 0.000073706 0.000293252 -0.000429592 28 6 -0.000053051 0.000347296 0.000167744 29 6 0.000092204 -0.000682495 -0.000066825 30 6 0.000012770 -0.000057275 0.000037345 31 6 -0.000203506 -0.000178883 0.000725766 32 1 0.000069811 0.000071008 -0.000224668 33 1 -0.000087000 -0.000226577 0.000027518 34 1 0.000183980 -0.000065972 -0.000352729 35 1 -0.000026337 0.000065783 -0.000036241 36 1 -0.000149251 0.000459552 -0.000259547 37 1 -0.000049361 -0.000010603 0.000249843 38 1 0.000078134 -0.000286583 -0.000117822 39 1 -0.000051970 -0.000018058 0.000246000 40 1 -0.000053621 0.000154670 0.000156275 41 1 0.000068599 -0.000036977 -0.000249441 42 1 -0.000169758 0.000646679 -0.000123414 43 1 0.000013298 -0.000186150 0.000395481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502303 RMS 0.000453223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183784 RMS 0.000504939 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.31D-04 DEPred=-5.66D-04 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.58D-01 DXMaxT set to 2.46D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00864 0.01021 0.01075 0.01079 Eigenvalues --- 0.01347 0.01414 0.01489 0.01533 0.01606 Eigenvalues --- 0.01649 0.01684 0.01732 0.01759 0.01884 Eigenvalues --- 0.01969 0.02020 0.02021 0.02066 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02136 0.02162 Eigenvalues --- 0.02162 0.02166 0.02172 0.02176 0.02239 Eigenvalues --- 0.02245 0.02261 0.02398 0.02406 0.02450 Eigenvalues --- 0.02490 0.03278 0.04319 0.05466 0.06569 Eigenvalues --- 0.07213 0.07483 0.09491 0.12046 0.12940 Eigenvalues --- 0.15984 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16167 Eigenvalues --- 0.16262 0.17144 0.19610 0.22002 0.22153 Eigenvalues --- 0.22170 0.22981 0.23477 0.23592 0.23671 Eigenvalues --- 0.23843 0.24083 0.24708 0.24968 0.24974 Eigenvalues --- 0.24993 0.24998 0.24999 0.25000 0.25196 Eigenvalues --- 0.25804 0.26350 0.26505 0.27350 0.33161 Eigenvalues --- 0.34347 0.34529 0.34979 0.34996 0.35035 Eigenvalues --- 0.35248 0.35366 0.35392 0.35443 0.35555 Eigenvalues --- 0.35633 0.35810 0.35881 0.35950 0.38105 Eigenvalues --- 0.38729 0.40566 0.41127 0.41147 0.41892 Eigenvalues --- 0.42831 0.43605 0.44334 0.44780 0.44952 Eigenvalues --- 0.45570 0.46079 0.46156 0.46706 0.47703 Eigenvalues --- 0.47851 0.49131 0.50291 0.50898 0.51102 Eigenvalues --- 0.52463 0.53110 0.53440 0.54494 0.55579 Eigenvalues --- 0.58453 0.62130 1.25647 RFO step: Lambda=-1.30006534D-04 EMin= 2.30073708D-03 Quartic linear search produced a step of -0.27081. Iteration 1 RMS(Cart)= 0.02105310 RMS(Int)= 0.00008927 Iteration 2 RMS(Cart)= 0.00016246 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38113 0.00055 0.00213 -0.00143 0.00070 3.38183 R2 3.20837 0.00067 0.00325 -0.00257 0.00068 3.20905 R3 2.56244 -0.00065 -0.00195 0.00165 -0.00030 2.56214 R4 2.60700 0.00044 -0.00346 0.00517 0.00171 2.60871 R5 1.82932 0.00108 0.00073 0.00066 0.00140 1.83071 R6 2.68124 0.00057 0.00215 -0.00232 -0.00017 2.68107 R7 2.58008 -0.00028 0.00004 -0.00050 -0.00045 2.57962 R8 2.50230 0.00009 -0.00046 0.00012 -0.00033 2.50197 R9 2.57644 0.00055 0.00078 -0.00071 0.00006 2.57650 R10 2.50194 0.00007 -0.00023 0.00036 0.00013 2.50207 R11 2.55492 0.00027 0.00064 -0.00011 0.00054 2.55546 R12 2.74027 -0.00035 -0.00087 0.00041 -0.00045 2.73982 R13 2.54124 0.00037 -0.00131 0.00229 0.00098 2.54222 R14 2.54380 -0.00050 0.00123 -0.00216 -0.00093 2.54287 R15 2.19951 -0.00040 -0.00008 -0.00015 -0.00023 2.19927 R16 2.04301 0.00024 0.00021 0.00011 0.00031 2.04333 R17 2.03977 0.00022 0.00022 0.00017 0.00039 2.04015 R18 2.94685 -0.00042 -0.00105 0.00073 -0.00032 2.94654 R19 2.05356 0.00057 0.00044 0.00044 0.00088 2.05445 R20 2.06329 0.00037 0.00036 0.00045 0.00081 2.06410 R21 2.98172 -0.00218 -0.00000 -0.00550 -0.00550 2.97622 R22 2.80238 0.00082 -0.00025 0.00191 0.00166 2.80404 R23 2.64770 0.00031 -0.00015 0.00086 0.00071 2.64841 R24 2.64580 -0.00228 -0.00019 -0.00308 -0.00327 2.64253 R25 2.62652 0.00030 0.00033 0.00007 0.00041 2.62693 R26 2.04523 0.00007 0.00014 0.00001 0.00015 2.04538 R27 2.64521 -0.00028 0.00130 -0.00246 -0.00115 2.64406 R28 2.61570 -0.00009 -0.00292 0.00366 0.00073 2.61643 R29 2.05761 0.00007 -0.00019 0.00041 0.00022 2.05784 R30 2.58810 -0.00002 -0.00149 0.00193 0.00044 2.58853 R31 2.61640 0.00040 0.00090 -0.00051 0.00039 2.61679 R32 2.04781 0.00042 0.00016 0.00050 0.00067 2.04848 R33 2.65440 -0.00008 -0.00217 0.00266 0.00049 2.65489 R34 2.04177 0.00016 0.00004 0.00031 0.00035 2.04212 R35 2.78927 -0.00012 0.00010 -0.00037 -0.00026 2.78901 R36 2.65617 -0.00021 -0.00007 -0.00028 -0.00035 2.65582 R37 2.65687 -0.00018 0.00017 -0.00069 -0.00052 2.65635 R38 2.62433 0.00012 -0.00027 0.00070 0.00043 2.62476 R39 2.04773 0.00031 0.00033 0.00027 0.00060 2.04834 R40 2.65546 -0.00017 0.00018 -0.00064 -0.00046 2.65500 R41 2.04795 0.00020 0.00022 0.00019 0.00041 2.04836 R42 2.65656 -0.00013 -0.00005 -0.00020 -0.00025 2.65630 R43 2.70734 0.00025 -0.00009 0.00068 0.00059 2.70793 R44 2.62281 0.00022 -0.00012 0.00068 0.00056 2.62338 R45 2.04827 0.00018 0.00024 0.00009 0.00033 2.04860 R46 2.04661 0.00017 0.00007 0.00035 0.00042 2.04703 A1 1.55044 0.00009 -0.00079 0.00170 0.00088 1.55132 A2 1.91035 -0.00053 -0.00167 -0.00079 -0.00245 1.90790 A3 1.78677 0.00084 0.00155 -0.00102 0.00052 1.78729 A4 1.78275 0.00084 0.00169 -0.00118 0.00051 1.78326 A5 1.91307 -0.00062 -0.00121 0.00067 -0.00054 1.91253 A6 2.11216 0.00012 -0.00024 -0.00003 -0.00027 2.11189 A7 2.25772 0.00050 0.00141 -0.00065 0.00076 2.25848 A8 1.96336 0.00049 0.00003 0.00157 0.00158 1.96494 A9 2.01403 -0.00090 -0.00182 0.00136 -0.00046 2.01357 A10 2.14902 0.00041 0.00075 -0.00057 0.00018 2.14920 A11 2.12009 0.00048 0.00108 -0.00076 0.00032 2.12041 A12 1.92815 -0.00016 -0.00021 0.00018 -0.00003 1.92812 A13 2.21456 -0.00000 0.00024 -0.00097 -0.00072 2.21384 A14 2.14048 0.00017 -0.00003 0.00079 0.00075 2.14123 A15 1.96845 0.00021 0.00053 0.00029 0.00081 1.96926 A16 1.87691 -0.00012 -0.00028 -0.00161 -0.00189 1.87502 A17 1.90309 0.00018 0.00120 0.00060 0.00180 1.90490 A18 1.91980 -0.00030 -0.00072 -0.00167 -0.00239 1.91741 A19 1.88316 -0.00011 -0.00060 0.00107 0.00046 1.88363 A20 1.91210 0.00016 -0.00012 0.00140 0.00128 1.91337 A21 1.82879 0.00026 0.00043 0.00264 0.00308 1.83186 A22 1.94905 0.00016 -0.00036 0.00171 0.00136 1.95041 A23 1.95248 0.00069 0.00131 0.00360 0.00492 1.95740 A24 1.93659 -0.00048 -0.00190 -0.00160 -0.00351 1.93308 A25 1.93044 -0.00015 0.00141 -0.00303 -0.00164 1.92880 A26 1.86790 -0.00048 -0.00087 -0.00327 -0.00416 1.86374 A27 2.09016 0.00249 0.00150 0.00410 0.00560 2.09576 A28 2.13298 -0.00318 -0.00340 -0.00312 -0.00651 2.12646 A29 2.05905 0.00069 0.00176 -0.00098 0.00079 2.05984 A30 2.07867 -0.00056 0.00088 -0.00231 -0.00141 2.07726 A31 2.13159 0.00043 -0.00060 0.00216 0.00155 2.13314 A32 2.07198 0.00012 -0.00044 0.00009 -0.00036 2.07162 A33 2.06343 0.00025 0.00068 -0.00023 0.00044 2.06386 A34 2.08933 -0.00023 0.00028 -0.00135 -0.00108 2.08825 A35 2.12921 -0.00002 -0.00094 0.00144 0.00052 2.12973 A36 2.06399 -0.00023 -0.00366 0.00417 0.00051 2.06449 A37 2.06985 0.00015 0.00212 -0.00240 -0.00028 2.06957 A38 2.14801 0.00007 0.00148 -0.00180 -0.00032 2.14769 A39 2.09566 0.00020 0.00780 -0.00934 -0.00156 2.09410 A40 2.05768 -0.00186 0.00176 -0.00636 -0.00461 2.05307 A41 2.08797 0.00196 0.00432 -0.00055 0.00377 2.09175 A42 2.13646 -0.00009 -0.00605 0.00717 0.00111 2.13756 A43 2.23670 0.00143 0.00113 0.00214 0.00327 2.23996 A44 2.03853 -0.00098 -0.00001 -0.00292 -0.00293 2.03560 A45 2.00796 -0.00045 -0.00112 0.00078 -0.00033 2.00762 A46 1.96203 -0.00052 0.00017 -0.00191 -0.00176 1.96027 A47 2.19137 0.00102 0.00012 0.00236 0.00248 2.19386 A48 2.12858 -0.00049 -0.00026 -0.00022 -0.00048 2.12810 A49 1.95205 -0.00016 -0.00024 -0.00029 -0.00055 1.95150 A50 2.09707 0.00029 0.00023 0.00100 0.00123 2.09830 A51 2.23407 -0.00012 -0.00001 -0.00071 -0.00072 2.23335 A52 1.99679 0.00011 0.00084 -0.00095 -0.00013 1.99667 A53 2.09786 -0.00022 -0.00124 0.00105 -0.00018 2.09768 A54 2.18846 0.00010 0.00042 -0.00006 0.00036 2.18881 A55 2.12132 0.00032 0.00022 0.00097 0.00119 2.12251 A56 2.08451 -0.00015 0.00017 -0.00077 -0.00060 2.08391 A57 2.07736 -0.00018 -0.00039 -0.00019 -0.00059 2.07677 A58 2.10678 0.00012 0.00026 0.00011 0.00037 2.10715 A59 2.10770 -0.00015 -0.00046 -0.00011 -0.00057 2.10713 A60 2.06870 0.00003 0.00020 0.00000 0.00020 2.06890 A61 2.09034 0.00018 0.00028 0.00028 0.00056 2.09090 A62 2.09831 0.00006 0.00014 0.00036 0.00051 2.09881 A63 2.09453 -0.00024 -0.00042 -0.00064 -0.00106 2.09347 A64 2.09450 -0.00038 -0.00062 -0.00058 -0.00120 2.09331 A65 2.09363 0.00007 0.00016 0.00017 0.00033 2.09396 A66 2.09505 0.00030 0.00046 0.00041 0.00087 2.09591 A67 2.08993 0.00026 0.00045 0.00045 0.00090 2.09083 A68 2.09412 -0.00027 -0.00048 -0.00065 -0.00113 2.09299 A69 2.09914 0.00001 0.00004 0.00019 0.00023 2.09937 A70 2.10746 -0.00001 0.00003 -0.00007 -0.00004 2.10742 A71 2.08040 -0.00019 -0.00056 -0.00033 -0.00089 2.07951 A72 2.09532 0.00021 0.00053 0.00040 0.00093 2.09625 A73 3.13656 0.00040 0.00198 0.01170 0.01368 3.15024 A74 3.14088 0.00004 0.00023 0.00094 0.00117 3.14205 D1 0.00365 -0.00041 -0.00429 -0.00961 -0.01390 -0.01026 D2 3.09332 -0.00026 -0.00374 -0.00466 -0.00840 3.08492 D3 -0.01022 0.00045 0.00462 0.01006 0.01469 0.00447 D4 3.13300 0.00011 0.00066 0.00342 0.00408 3.13708 D5 -2.93173 0.00042 0.00143 0.00813 0.00957 -2.92216 D6 -0.83395 0.00009 -0.00078 0.00875 0.00797 -0.82598 D7 1.25923 0.00006 -0.00124 0.00823 0.00699 1.26622 D8 0.00522 -0.00021 -0.00120 -0.00334 -0.00454 0.00068 D9 3.13685 0.00000 -0.00020 0.00088 0.00068 3.13753 D10 -0.00491 0.00007 0.00030 0.00097 0.00127 -0.00364 D11 3.13792 0.00002 -0.00022 0.00017 -0.00005 3.13787 D12 -0.00006 -0.00018 -0.00125 -0.00328 -0.00453 -0.00459 D13 -3.12000 -0.00012 0.00010 -0.00282 -0.00271 -3.12271 D14 -0.00327 0.00024 0.00154 0.00416 0.00570 0.00243 D15 -3.13507 0.00003 0.00055 0.00001 0.00057 -3.13450 D16 0.00334 0.00006 0.00061 0.00150 0.00211 0.00545 D17 -3.13943 0.00011 0.00111 0.00226 0.00336 -3.13606 D18 3.12094 -0.00000 -0.00093 0.00099 0.00006 3.12101 D19 -0.02183 0.00005 -0.00043 0.00175 0.00132 -0.02051 D20 1.80034 -0.00023 -0.00081 -0.00484 -0.00565 1.79468 D21 -0.31935 0.00010 -0.00005 -0.00183 -0.00188 -0.32123 D22 -2.39127 -0.00012 -0.00041 -0.00291 -0.00331 -2.39458 D23 -1.31488 -0.00015 0.00089 -0.00430 -0.00341 -1.31829 D24 2.84862 0.00018 0.00165 -0.00128 0.00037 2.84899 D25 0.77670 -0.00004 0.00129 -0.00236 -0.00107 0.77563 D26 0.00429 0.00026 0.00272 0.00642 0.00914 0.01342 D27 -3.08752 0.00006 0.00218 0.00158 0.00377 -3.08376 D28 -0.01245 0.00008 0.00086 0.00139 0.00224 -0.01020 D29 -3.14134 -0.00005 -0.00084 -0.00182 -0.00266 3.13918 D30 1.12535 -0.00009 0.00055 0.00281 0.00336 1.12870 D31 -0.98071 -0.00019 0.00173 0.00003 0.00176 -0.97895 D32 -3.05095 0.00081 0.00312 0.00707 0.01019 -3.04076 D33 -3.06266 -0.00032 0.00004 -0.00021 -0.00017 -3.06282 D34 1.11447 -0.00041 0.00122 -0.00299 -0.00177 1.11271 D35 -0.95577 0.00058 0.00262 0.00405 0.00666 -0.94910 D36 -0.97769 -0.00037 -0.00088 0.00116 0.00028 -0.97741 D37 -3.08374 -0.00046 0.00030 -0.00163 -0.00132 -3.08506 D38 1.12920 0.00053 0.00170 0.00542 0.00711 1.13631 D39 -0.05012 0.00017 0.01368 0.00091 0.01459 -0.03554 D40 3.14049 0.00024 0.01649 0.00091 0.01741 -3.12528 D41 1.98319 0.00029 0.01279 0.00426 0.01704 2.00023 D42 -1.10938 0.00036 0.01560 0.00426 0.01986 -1.08952 D43 -2.19237 -0.00046 0.01286 -0.00243 0.01042 -2.18195 D44 0.99825 -0.00039 0.01567 -0.00243 0.01325 1.01149 D45 0.12209 0.00020 0.00347 0.00171 0.00518 0.12726 D46 -3.02069 0.00025 0.00376 0.00469 0.00845 -3.01224 D47 -1.90947 -0.00045 0.00122 -0.00188 -0.00066 -1.91013 D48 1.23095 -0.00041 0.00150 0.00110 0.00261 1.23356 D49 2.26219 0.00051 0.00325 0.00387 0.00711 2.26931 D50 -0.88058 0.00056 0.00354 0.00686 0.01039 -0.87019 D51 -3.11362 0.00013 0.00095 0.00200 0.00296 -3.11065 D52 -0.01923 -0.00006 -0.00262 0.00025 -0.00236 -0.02159 D53 -0.01899 -0.00005 -0.00192 0.00193 0.00003 -0.01896 D54 3.07540 -0.00024 -0.00549 0.00019 -0.00529 3.07011 D55 0.06272 -0.00025 -0.00099 -0.00703 -0.00802 0.05470 D56 -3.12901 0.00007 -0.00015 -0.00087 -0.00101 -3.13002 D57 -3.03069 -0.00023 0.00178 -0.00717 -0.00538 -3.03607 D58 0.06078 0.00008 0.00262 -0.00100 0.00162 0.06240 D59 -3.13970 0.00001 -0.00089 0.00295 0.00207 -3.13763 D60 -0.05137 -0.00000 -0.00036 -0.00019 -0.00055 -0.05191 D61 0.04747 0.00018 0.00256 0.00458 0.00715 0.05462 D62 3.13580 0.00017 0.00309 0.00144 0.00454 3.14034 D63 -3.11472 -0.00001 0.00208 -0.00519 -0.00311 -3.11782 D64 0.08079 0.00001 0.00314 -0.00447 -0.00132 0.07947 D65 0.08091 -0.00002 0.00153 -0.00203 -0.00050 0.08040 D66 -3.00677 0.00000 0.00260 -0.00131 0.00129 -3.00549 D67 -0.03900 0.00004 -0.00077 0.00287 0.00210 -0.03690 D68 3.04610 0.00002 -0.00188 0.00211 0.00023 3.04633 D69 3.05924 0.00014 -0.00051 0.00469 0.00420 3.06344 D70 -0.03138 -0.00007 -0.00129 -0.00143 -0.00272 -0.03410 D71 0.06833 -0.00005 -0.00054 -0.00054 -0.00108 0.06725 D72 -3.12984 0.00013 0.00007 0.00482 0.00490 -3.12494 D73 -3.07210 -0.00010 -0.00082 -0.00348 -0.00431 -3.07641 D74 0.01292 0.00008 -0.00021 0.00188 0.00167 0.01459 D75 0.01529 -0.00041 -0.00423 -0.00894 -0.01317 0.00212 D76 -3.13976 -0.00027 -0.00243 -0.00554 -0.00797 3.13545 D77 -3.12809 -0.00004 0.00011 -0.00165 -0.00154 -3.12963 D78 0.00004 0.00011 0.00191 0.00175 0.00366 0.00370 D79 -3.08493 0.00008 0.00182 0.00092 0.00274 -3.08218 D80 0.05665 0.00007 0.00173 0.00060 0.00234 0.05899 D81 0.07085 -0.00007 -0.00008 -0.00265 -0.00273 0.06811 D82 -3.07076 -0.00008 -0.00017 -0.00297 -0.00314 -3.07390 D83 -3.13950 0.00000 0.00005 -0.00002 0.00003 -3.13947 D84 0.00685 0.00001 0.00023 -0.00002 0.00021 0.00706 D85 0.00211 0.00001 0.00013 0.00029 0.00043 0.00254 D86 -3.13473 0.00002 0.00031 0.00029 0.00061 -3.13412 D87 3.13970 0.00000 0.00001 -0.00001 -0.00001 3.13970 D88 -0.00073 0.00000 -0.00012 0.00018 0.00006 -0.00067 D89 -0.00190 -0.00001 -0.00008 -0.00032 -0.00040 -0.00230 D90 3.14085 -0.00001 -0.00020 -0.00013 -0.00033 3.14052 D91 -0.00083 -0.00001 -0.00008 -0.00004 -0.00012 -0.00095 D92 -3.14078 -0.00000 0.00001 -0.00004 -0.00003 -3.14081 D93 3.13611 -0.00001 -0.00025 -0.00004 -0.00030 3.13581 D94 -0.00384 -0.00001 -0.00017 -0.00004 -0.00021 -0.00405 D95 -0.00068 -0.00001 -0.00004 -0.00019 -0.00022 -0.00090 D96 3.14150 -0.00000 0.00001 -0.00009 -0.00009 3.14141 D97 3.13928 -0.00001 -0.00012 -0.00019 -0.00032 3.13896 D98 -0.00173 -0.00001 -0.00008 -0.00010 -0.00018 -0.00191 D99 0.00088 0.00001 0.00009 0.00016 0.00025 0.00114 D100 -3.14115 0.00000 0.00003 0.00008 0.00012 -3.14104 D101 -3.14130 0.00001 0.00005 0.00007 0.00012 -3.14118 D102 -0.00014 -0.00000 -0.00001 -0.00001 -0.00002 -0.00017 D103 0.00042 -0.00000 -0.00003 0.00009 0.00006 0.00048 D104 3.14085 -0.00000 0.00009 -0.00010 -0.00001 3.14084 D105 -3.14073 0.00001 0.00003 0.00017 0.00020 -3.14053 D106 -0.00030 0.00000 0.00015 -0.00002 0.00013 -0.00017 Item Value Threshold Converged? Maximum Force 0.003184 0.000002 NO RMS Force 0.000505 0.000001 NO Maximum Displacement 0.073991 0.000006 NO RMS Displacement 0.021047 0.000004 NO Predicted change in Energy=-9.883851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174278 5.324689 7.733435 2 9 0 -0.355770 7.451541 1.379922 3 9 0 2.920602 10.174925 4.802910 4 8 0 2.674233 5.918628 5.008590 5 1 0 1.724971 5.727574 4.978256 6 7 0 5.248873 6.060223 1.648765 7 7 0 4.966665 8.137257 2.527149 8 7 0 4.759002 7.180514 3.476070 9 7 0 1.856049 7.711245 8.755086 10 7 0 -0.059168 9.176097 15.990238 11 6 0 5.257226 7.411917 1.458256 12 6 0 4.928477 5.955439 2.929117 13 6 0 4.384392 7.540189 4.829719 14 6 0 2.867646 7.319999 5.116469 15 6 0 1.983209 8.112555 4.082018 16 6 0 1.171214 7.418282 3.174943 17 6 0 0.428037 8.138668 2.246969 18 6 0 0.418063 9.537700 2.229576 19 6 0 1.250650 10.210738 3.107539 20 6 0 2.023766 9.507497 3.993018 21 6 0 2.513549 7.831592 6.463562 22 6 0 2.174889 7.108928 7.595195 23 6 0 1.755933 5.484915 9.371435 24 6 0 1.628388 6.832322 9.748254 25 6 0 1.268112 7.312837 11.096413 26 6 0 1.092912 6.425660 12.172224 27 6 0 0.751359 6.897694 13.433075 28 6 0 0.579370 8.276746 13.639370 29 6 0 0.754348 9.173098 12.570818 30 6 0 1.095438 8.690706 11.314576 31 6 0 0.226776 8.767827 14.938575 32 1 0 5.487526 7.873539 0.507973 33 1 0 4.809270 5.043201 3.494054 34 1 0 1.138630 6.336963 3.140116 35 1 0 -0.280035 10.045425 1.565716 36 1 0 2.514899 8.908169 6.590284 37 1 0 1.613038 4.606751 9.984787 38 1 0 1.225819 5.358400 12.037312 39 1 0 0.618862 6.206570 14.257529 40 1 0 0.622074 10.237165 12.730447 41 1 0 1.230837 9.376892 10.487394 42 1 0 4.638604 8.587798 4.970521 43 1 0 4.951984 6.927126 5.533322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.161828 0.000000 3 F 5.715748 5.465188 0.000000 4 O 2.833285 4.969705 4.268380 0.000000 5 H 2.820497 4.499950 4.608602 0.968772 0.000000 6 N 6.856920 5.781009 5.683331 4.235238 4.859429 7 N 6.543193 5.487682 3.676623 4.041671 4.724730 8 N 5.315078 5.534274 3.755891 2.878756 3.684148 9 N 2.615472 7.704066 4.777310 4.233100 4.268088 10 N 9.380640 14.714734 11.620370 11.776212 11.676438 11 C 7.296504 5.613683 4.927549 4.637525 5.263482 12 C 5.573592 5.706277 5.034553 3.067112 3.809639 13 C 4.269030 5.863283 3.014172 2.363493 3.221825 14 C 3.363114 4.936547 2.872582 1.418763 1.964847 15 C 4.597994 3.634430 2.377344 2.479791 2.560871 16 C 5.115576 2.356881 3.648248 2.805403 2.533195 17 C 6.408522 1.355827 4.109995 4.195298 3.867214 18 C 7.150261 2.381762 3.645656 5.090276 4.876506 19 C 6.791574 3.630208 2.379980 4.905384 4.880914 20 C 5.613311 4.088694 1.380471 3.786090 3.917625 21 C 2.830592 5.849856 2.900805 2.408775 2.693488 22 C 1.789587 6.719467 4.213464 2.890793 2.993148 23 C 1.698154 8.496539 6.650118 4.479486 4.399984 24 C 2.574965 8.622603 6.107311 4.938932 4.897210 25 C 4.010422 9.852229 7.108478 6.401764 6.336688 26 C 4.699398 10.937317 8.467835 7.353592 7.255343 27 C 6.081525 12.116558 9.482912 8.696435 8.590755 28 C 6.792528 12.322724 9.336353 9.189099 9.100856 29 C 6.342454 11.376830 8.126297 8.453688 8.394089 30 C 5.031753 10.116268 6.923578 7.066999 7.023205 31 C 8.219611 13.634846 10.581509 10.616618 10.521201 32 H 8.347548 5.923047 5.507446 5.656134 6.224582 33 H 4.999477 6.078429 5.622701 2.760177 3.490577 34 H 4.816207 2.563942 4.546456 2.454440 2.023341 35 H 8.145536 2.601631 4.554149 6.132824 5.857415 36 H 3.776791 6.124572 2.227997 3.385927 3.652233 37 H 2.428787 9.274305 7.717910 5.254492 5.131678 38 H 4.407274 10.975547 8.854817 7.198243 7.086305 39 H 6.764675 12.974306 10.508838 9.478942 9.357233 40 H 7.177178 11.728184 8.254269 9.082301 9.035997 41 H 4.989461 9.443005 5.983772 6.637792 6.626635 42 H 4.935026 6.255178 2.344909 3.314313 4.082915 43 H 3.888952 6.760029 3.899771 2.545695 3.487210 6 7 8 9 10 6 N 0.000000 7 N 2.272723 0.000000 8 N 2.198651 1.363426 0.000000 9 N 8.045926 6.974569 6.047878 0.000000 10 N 15.606467 14.408086 13.557342 7.626353 0.000000 11 C 1.365079 1.324038 2.091255 8.056137 15.574174 12 C 1.323984 2.218865 1.352289 6.816493 14.347199 13 C 3.613322 2.448950 1.449850 4.672289 12.123473 14 C 4.391156 3.431963 2.507508 3.796832 11.412720 15 C 4.560410 3.364407 2.990134 4.691991 12.128814 16 C 4.560794 3.916887 3.608245 5.629638 12.993673 17 C 5.283771 4.547268 4.602826 6.676638 13.790978 18 C 5.980544 4.768603 5.094490 6.927195 13.773682 19 C 5.944794 4.294758 4.650441 6.205543 12.990382 20 C 5.270724 3.561879 3.628168 5.092342 12.181204 21 C 5.813949 4.648285 3.793557 2.387022 9.959123 22 C 6.775632 5.876781 4.863122 1.345285 8.929778 23 C 8.495365 8.011739 6.829993 2.312240 7.792815 24 C 8.905378 8.061718 7.018709 1.345629 6.877753 25 C 10.328289 9.369698 8.382926 2.446673 5.402123 26 C 11.320280 10.533897 9.467477 3.729871 4.844525 27 C 12.641161 11.757744 10.736999 4.875017 3.519539 28 C 13.057252 11.947772 11.043719 5.079954 2.596756 29 C 12.214008 10.940378 10.135191 4.232088 3.514861 30 C 10.844278 9.618294 8.783198 2.844092 4.840510 31 C 14.462766 13.300663 12.427778 6.481237 1.163806 32 H 2.155569 2.101885 3.133789 9.012705 16.497364 33 H 2.152365 3.245436 2.137980 6.596851 14.033429 34 H 4.381188 4.274416 3.732497 5.825052 13.214425 35 H 6.815977 5.665097 6.103201 7.854826 14.452381 36 H 6.324873 4.807757 4.209409 2.559898 9.749704 37 H 9.209839 8.906606 7.673639 3.347999 7.729207 38 H 11.162411 10.590523 9.439193 4.087307 5.643725 39 H 13.432771 12.658308 11.590047 5.837085 3.504297 40 H 12.714471 11.286823 10.587766 4.868928 3.495167 41 H 10.259935 8.880237 8.150503 2.483176 5.655592 42 H 4.218427 2.506128 2.056290 4.778482 11.993720 43 H 3.991171 3.240634 2.081763 4.536455 11.811714 11 12 13 14 15 11 C 0.000000 12 C 2.095910 0.000000 13 C 3.484976 2.533722 0.000000 14 C 4.370477 3.300539 1.559239 0.000000 15 C 4.253729 3.828437 2.579212 1.574948 0.000000 16 C 4.431992 4.039476 3.616304 2.580129 1.401476 17 C 4.946848 5.048344 4.762512 3.854341 2.405545 18 C 5.341478 5.802223 5.146121 4.387802 2.812875 19 C 5.158119 5.627238 4.462967 3.873867 2.426649 20 C 4.612130 4.710238 3.184796 2.599889 1.398367 21 C 5.723371 4.673770 2.500882 1.483836 2.456003 22 C 6.874200 5.539410 3.565914 2.582353 3.658746 23 C 8.865145 7.196519 5.635612 4.765309 5.910505 24 C 9.067992 7.626279 5.682308 4.819442 5.819890 25 C 10.431535 9.052376 7.002452 6.190177 7.095960 26 C 11.537042 10.018368 8.123324 7.330294 8.312020 27 C 12.804826 11.343249 9.361061 8.592028 9.509764 28 C 13.077072 11.790365 9.624482 8.876453 9.661299 29 C 12.118858 10.988133 8.704495 7.966638 8.642602 30 C 10.775103 9.617161 7.361676 6.590606 7.309739 31 C 14.452091 13.200098 10.999174 10.273469 11.017225 32 H 1.081282 3.139042 4.472753 5.329955 5.011105 33 H 3.155306 1.079603 2.863472 3.403813 4.213461 34 H 4.576791 3.814842 3.851945 2.803895 2.180188 35 H 6.132551 6.761320 6.219871 5.472083 3.897440 36 H 6.008065 5.286598 2.909633 2.195187 2.684603 37 H 9.687662 7.911609 6.546769 5.712816 6.875344 38 H 11.505895 9.850144 8.166161 7.378451 8.452556 39 H 13.667066 12.123067 10.239207 9.479226 10.441994 40 H 12.511154 11.530149 9.156976 8.457252 9.008994 41 H 10.079597 9.083305 6.732583 5.979698 6.572173 42 H 3.755183 3.343750 1.087168 2.182867 2.840144 43 H 4.115138 2.779678 1.092275 2.161615 3.510719 16 17 18 19 20 16 C 0.000000 17 C 1.390110 0.000000 18 C 2.439855 1.399176 0.000000 19 C 2.794398 2.389717 1.384558 0.000000 20 C 2.400190 2.732898 2.385146 1.369792 0.000000 21 C 3.575989 4.714161 5.022798 4.303270 3.025249 22 C 4.543313 5.719736 6.146157 5.533037 4.330318 23 C 6.517385 7.717754 8.319923 7.862894 6.721627 24 C 6.615192 7.708220 8.081737 7.460260 6.358901 25 C 7.922764 8.927507 9.181144 8.498249 7.473003 26 C 9.052210 10.093917 10.440138 9.824470 8.789973 27 C 10.279911 11.259375 11.515169 10.855517 9.876476 28 C 10.516248 11.394243 11.480394 10.728952 9.831233 29 C 9.567425 10.380674 10.353131 9.532925 8.677667 30 C 8.238837 9.108879 9.149506 8.348056 7.425237 31 C 11.878395 12.708785 12.733733 11.962597 11.116722 32 H 5.094167 5.356569 5.606497 5.492846 5.178127 33 H 4.356408 5.507480 6.409534 6.286224 5.285635 34 H 1.082370 2.132791 3.404852 3.875531 3.400470 35 H 3.405527 2.145039 1.088960 2.178885 3.389492 36 H 3.961036 4.879704 4.879427 3.927407 2.710387 37 H 7.380642 8.587927 9.267444 8.878768 7.751600 38 H 9.098774 10.208681 10.691619 10.163004 9.086385 39 H 11.162305 12.166470 12.482324 11.864013 10.873365 40 H 9.977741 10.693206 10.526119 9.643452 8.879179 41 H 7.570446 8.371517 8.299279 7.426840 6.543907 42 H 4.076109 5.034713 5.121334 4.193193 2.939173 43 H 4.483013 5.721368 6.187591 5.510572 4.195869 21 22 23 24 25 21 C 0.000000 22 C 1.384748 0.000000 23 C 3.812689 2.442943 0.000000 24 C 3.545597 2.238490 1.404907 0.000000 25 C 4.825301 3.622478 2.560237 1.475881 0.000000 26 C 6.048445 4.752550 3.028039 2.515500 1.405400 27 C 7.249248 6.012645 4.416111 3.788319 2.428862 28 C 7.445229 6.359366 5.233917 4.281073 2.805373 29 C 6.495615 5.570957 4.984167 3.769622 2.428662 30 C 5.126544 4.183423 3.806461 2.488171 1.405680 31 C 8.827894 7.776395 6.641451 5.714029 4.238347 32 H 6.656977 7.860465 9.909151 10.067765 11.411964 33 H 4.675836 5.294011 6.637890 7.241131 8.688320 34 H 3.894818 4.638695 6.319524 6.644752 8.016967 35 H 6.057562 7.141728 9.266750 8.995556 10.034838 36 H 1.084010 2.088713 4.475432 3.881729 4.940117 37 H 4.858965 3.505241 1.080644 2.238157 2.945774 38 H 6.232305 4.868007 2.721016 2.752144 2.169540 39 H 8.183915 6.900882 5.068297 4.663075 3.411452 40 H 6.974117 6.210307 5.928952 4.636712 3.411616 41 H 4.497169 3.794695 4.082716 2.679406 2.152352 42 H 2.704973 3.891768 6.107840 5.913530 7.107200 43 H 2.762131 3.463615 5.198636 5.368513 6.683387 26 27 28 29 30 26 C 0.000000 27 C 1.388964 0.000000 28 C 2.417181 1.404963 0.000000 29 C 2.796770 2.433302 1.405656 0.000000 30 C 2.421983 2.796662 2.417097 1.388232 0.000000 31 C 3.726746 2.457460 1.432974 2.459441 3.727451 32 H 12.548456 13.800067 14.024485 13.023213 11.693626 33 H 9.541130 10.894491 11.457544 10.765041 9.394542 34 H 9.032660 10.315494 10.691579 9.855429 8.506689 35 H 11.290956 12.320965 12.232740 11.087974 9.938181 36 H 6.272396 7.346827 7.337205 6.239913 4.937721 37 H 2.892031 4.228665 5.281412 5.317559 4.326076 38 H 1.083933 2.131360 3.391347 3.880572 3.412274 39 H 2.149702 1.083943 2.160858 3.415207 3.880597 40 H 3.880834 3.415035 2.161297 1.084073 2.149488 41 H 3.401095 3.879866 3.401424 2.146912 1.083242 42 H 8.313321 9.464774 9.577217 8.555381 7.267163 43 H 7.695383 8.947190 9.308557 8.496522 7.169802 31 32 33 34 35 31 C 0.000000 32 H 15.385627 0.000000 33 H 12.878243 4.169835 0.000000 34 H 12.080737 5.310569 3.908029 0.000000 35 H 13.443305 6.253053 7.392006 4.271304 0.000000 36 H 8.657318 6.848466 5.457908 4.517618 5.860997 37 H 6.616365 10.746793 7.248172 7.075889 10.200178 38 H 4.586895 12.546463 9.269721 8.951273 11.571090 39 H 2.679103 14.681042 11.608848 11.130321 13.290107 40 H 2.681612 13.365936 11.393895 10.365947 11.202758 41 H 4.603489 10.953005 8.971782 7.951866 9.073368 42 H 10.902235 4.598388 3.843599 4.546038 6.157141 43 H 10.685249 5.141658 2.779956 4.540638 7.269093 36 37 38 39 40 36 H 0.000000 37 H 5.553215 0.000000 38 H 6.628175 2.219859 0.000000 39 H 8.347469 4.669490 2.452989 0.000000 40 H 6.561297 6.342099 4.964604 4.310184 0.000000 41 H 4.129889 4.811750 4.307035 4.963806 2.478295 42 H 2.690055 7.081359 8.486204 10.396013 8.892096 43 H 3.313772 6.028949 7.658139 9.767647 9.027906 41 42 43 41 H 0.000000 42 H 6.532338 0.000000 43 H 6.662666 1.781231 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3095158 0.0577802 0.0546088 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.0306071543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.04D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.020809 0.006882 -0.001163 Rot= 1.000000 -0.000082 0.000085 0.000828 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2928 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3291 362. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -1754.74632116 A.U. after 12 cycles NFock= 12 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 0.000434908 -0.000329826 -0.000483776 2 9 0.000307276 0.000291285 0.000269299 3 9 0.000002218 -0.000042446 0.000252731 4 8 0.000314529 -0.000432135 0.000316678 5 1 -0.000307334 0.000022794 -0.000017790 6 7 0.000010829 0.000536441 0.000539772 7 7 0.000357643 -0.000630611 -0.000234755 8 7 -0.000430127 -0.000054802 0.001092151 9 7 0.000115619 0.000015771 0.000236577 10 7 0.000016093 -0.000375071 -0.000012375 11 6 -0.000109478 0.000378710 -0.001002568 12 6 0.000080639 -0.000247072 -0.000115619 13 6 0.000120716 0.000005601 -0.000374601 14 6 0.000318675 0.000684782 -0.000628256 15 6 -0.000047646 -0.000505099 0.000221185 16 6 -0.000077842 0.000073763 0.000183241 17 6 -0.000308602 -0.000359741 -0.000097160 18 6 0.000062719 0.000482377 0.000037386 19 6 -0.000013686 -0.000787970 -0.000068055 20 6 -0.000070790 0.000488329 -0.000234959 21 6 -0.000337065 0.000105240 0.000432383 22 6 -0.000359522 0.000241837 -0.000022762 23 6 -0.000353423 0.000136900 0.000218504 24 6 0.000268785 -0.000008216 -0.000385163 25 6 0.000050478 -0.000198684 -0.000009173 26 6 -0.000067391 0.000169512 0.000135909 27 6 0.000092498 -0.000041274 -0.000372291 28 6 -0.000055524 -0.000246833 0.000283128 29 6 0.000044032 -0.000175180 -0.000148452 30 6 -0.000080807 0.000239011 0.000202570 31 6 0.000008527 0.000729905 -0.000130960 32 1 0.000046972 0.000039423 -0.000101858 33 1 -0.000035379 -0.000071831 0.000055374 34 1 0.000066580 -0.000074548 -0.000192450 35 1 0.000036240 0.000039551 0.000007947 36 1 0.000039826 0.000047422 -0.000009551 37 1 -0.000042280 0.000026022 0.000058657 38 1 0.000016057 -0.000105306 -0.000041217 39 1 -0.000009338 -0.000035888 0.000055845 40 1 -0.000015445 0.000076036 0.000040045 41 1 0.000020188 -0.000026581 -0.000030292 42 1 -0.000058725 0.000019679 0.000012983 43 1 -0.000051642 -0.000101275 0.000061719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092151 RMS 0.000282995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758086 RMS 0.000179039 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= -8.77D-05 DEPred=-9.88D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 4.1397D-01 1.9050D-01 Trust test= 8.87D-01 RLast= 6.35D-02 DXMaxT set to 2.46D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00818 0.01018 0.01069 0.01079 Eigenvalues --- 0.01326 0.01390 0.01478 0.01503 0.01607 Eigenvalues --- 0.01649 0.01732 0.01758 0.01804 0.01959 Eigenvalues --- 0.02020 0.02021 0.02033 0.02085 0.02092 Eigenvalues --- 0.02095 0.02127 0.02129 0.02129 0.02161 Eigenvalues --- 0.02162 0.02166 0.02169 0.02232 0.02242 Eigenvalues --- 0.02255 0.02315 0.02404 0.02438 0.02450 Eigenvalues --- 0.02564 0.03388 0.04393 0.05459 0.06626 Eigenvalues --- 0.07259 0.08008 0.09479 0.12421 0.13036 Eigenvalues --- 0.15973 0.15987 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16040 Eigenvalues --- 0.16221 0.17018 0.19575 0.22001 0.22074 Eigenvalues --- 0.22837 0.22964 0.23484 0.23578 0.23684 Eigenvalues --- 0.23813 0.23964 0.24751 0.24956 0.24972 Eigenvalues --- 0.24986 0.24996 0.24999 0.24999 0.25321 Eigenvalues --- 0.25980 0.26365 0.27136 0.28220 0.33239 Eigenvalues --- 0.33848 0.34352 0.34601 0.34991 0.35001 Eigenvalues --- 0.35127 0.35343 0.35385 0.35401 0.35539 Eigenvalues --- 0.35620 0.35807 0.35875 0.35933 0.36505 Eigenvalues --- 0.38665 0.40554 0.41134 0.41413 0.41889 Eigenvalues --- 0.42809 0.43489 0.43892 0.44774 0.44927 Eigenvalues --- 0.45447 0.45788 0.46083 0.46155 0.47673 Eigenvalues --- 0.47969 0.48542 0.50304 0.50363 0.51307 Eigenvalues --- 0.52466 0.52861 0.53167 0.54623 0.55188 Eigenvalues --- 0.58358 0.61925 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.90516785D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88272 0.11728 Iteration 1 RMS(Cart)= 0.00715493 RMS(Int)= 0.00006935 Iteration 2 RMS(Cart)= 0.00007211 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38183 0.00020 -0.00008 0.00074 0.00066 3.38249 R2 3.20905 0.00029 -0.00008 0.00070 0.00062 3.20967 R3 2.56214 -0.00050 0.00004 -0.00064 -0.00061 2.56153 R4 2.60871 0.00013 -0.00020 0.00120 0.00100 2.60972 R5 1.83071 0.00030 -0.00016 0.00096 0.00079 1.83151 R6 2.68107 0.00038 0.00002 0.00044 0.00046 2.68153 R7 2.57962 -0.00009 0.00005 -0.00033 -0.00027 2.57935 R8 2.50197 0.00017 0.00004 0.00009 0.00013 2.50209 R9 2.57650 0.00048 -0.00001 0.00068 0.00067 2.57717 R10 2.50207 -0.00000 -0.00002 0.00007 0.00005 2.50212 R11 2.55546 0.00006 -0.00006 0.00026 0.00020 2.55566 R12 2.73982 -0.00023 0.00005 -0.00056 -0.00051 2.73931 R13 2.54222 -0.00014 -0.00012 0.00031 0.00019 2.54241 R14 2.54287 -0.00033 0.00011 -0.00094 -0.00083 2.54204 R15 2.19927 -0.00015 0.00003 -0.00017 -0.00015 2.19913 R16 2.04333 0.00012 -0.00004 0.00035 0.00032 2.04364 R17 2.04015 0.00009 -0.00005 0.00034 0.00029 2.04044 R18 2.94654 -0.00007 0.00004 -0.00025 -0.00021 2.94632 R19 2.05445 0.00001 -0.00010 0.00039 0.00029 2.05474 R20 2.06410 0.00007 -0.00010 0.00045 0.00036 2.06446 R21 2.97622 -0.00043 0.00065 -0.00329 -0.00264 2.97358 R22 2.80404 0.00015 -0.00020 0.00114 0.00094 2.80499 R23 2.64841 0.00001 -0.00008 0.00033 0.00025 2.64866 R24 2.64253 0.00003 0.00038 -0.00111 -0.00073 2.64180 R25 2.62693 0.00006 -0.00005 0.00028 0.00023 2.62716 R26 2.04538 0.00008 -0.00002 0.00024 0.00022 2.04560 R27 2.64406 0.00014 0.00014 -0.00035 -0.00022 2.64384 R28 2.61643 -0.00042 -0.00009 -0.00013 -0.00021 2.61622 R29 2.05784 -0.00001 -0.00003 0.00009 0.00006 2.05790 R30 2.58853 -0.00038 -0.00005 -0.00027 -0.00032 2.58821 R31 2.61679 -0.00040 -0.00005 -0.00055 -0.00060 2.61620 R32 2.04848 0.00005 -0.00008 0.00023 0.00015 2.04863 R33 2.65489 -0.00008 -0.00006 0.00024 0.00018 2.65507 R34 2.04212 0.00002 -0.00004 0.00018 0.00014 2.04226 R35 2.78901 -0.00003 0.00003 -0.00017 -0.00013 2.78888 R36 2.65582 -0.00009 0.00004 -0.00029 -0.00025 2.65557 R37 2.65635 0.00015 0.00006 0.00004 0.00010 2.65645 R38 2.62476 -0.00016 -0.00005 -0.00006 -0.00011 2.62465 R39 2.04834 0.00011 -0.00007 0.00045 0.00038 2.04872 R40 2.65500 0.00010 0.00005 -0.00003 0.00002 2.65502 R41 2.04836 0.00007 -0.00005 0.00029 0.00024 2.04860 R42 2.65630 -0.00003 0.00003 -0.00015 -0.00012 2.65619 R43 2.70793 -0.00001 -0.00007 0.00022 0.00015 2.70808 R44 2.62338 -0.00014 -0.00007 0.00002 -0.00005 2.62333 R45 2.04860 0.00008 -0.00004 0.00029 0.00025 2.04885 R46 2.04703 0.00001 -0.00005 0.00018 0.00013 2.04717 A1 1.55132 -0.00032 -0.00010 -0.00037 -0.00047 1.55084 A2 1.90790 -0.00015 0.00029 -0.00162 -0.00133 1.90656 A3 1.78729 0.00064 -0.00006 0.00202 0.00196 1.78925 A4 1.78326 0.00068 -0.00006 0.00226 0.00220 1.78546 A5 1.91253 -0.00045 0.00006 -0.00135 -0.00129 1.91124 A6 2.11189 0.00021 0.00003 0.00045 0.00048 2.11237 A7 2.25848 0.00024 -0.00009 0.00090 0.00081 2.25929 A8 1.96494 -0.00020 -0.00018 -0.00007 -0.00025 1.96469 A9 2.01357 -0.00075 0.00005 -0.00253 -0.00248 2.01109 A10 2.14920 0.00036 -0.00002 0.00119 0.00117 2.15037 A11 2.12041 0.00039 -0.00004 0.00133 0.00129 2.12170 A12 1.92812 -0.00013 0.00000 -0.00040 -0.00039 1.92772 A13 2.21384 0.00008 0.00008 -0.00004 0.00004 2.21388 A14 2.14123 0.00005 -0.00009 0.00044 0.00035 2.14158 A15 1.96926 -0.00006 -0.00010 0.00005 -0.00004 1.96922 A16 1.87502 0.00008 0.00022 -0.00006 0.00016 1.87518 A17 1.90490 0.00003 -0.00021 0.00056 0.00035 1.90524 A18 1.91741 -0.00001 0.00028 -0.00100 -0.00072 1.91670 A19 1.88363 -0.00006 -0.00005 -0.00045 -0.00050 1.88313 A20 1.91337 0.00003 -0.00015 0.00095 0.00080 1.91417 A21 1.83186 -0.00012 -0.00036 0.00104 0.00068 1.83254 A22 1.95041 0.00019 -0.00016 0.00095 0.00079 1.95119 A23 1.95740 -0.00015 -0.00058 -0.00025 -0.00083 1.95658 A24 1.93308 0.00008 0.00041 -0.00046 -0.00005 1.93303 A25 1.92880 0.00024 0.00019 0.00045 0.00064 1.92944 A26 1.86374 -0.00023 0.00049 -0.00167 -0.00118 1.86256 A27 2.09576 0.00050 -0.00066 0.00292 0.00226 2.09802 A28 2.12646 -0.00050 0.00076 -0.00318 -0.00241 2.12405 A29 2.05984 0.00001 -0.00009 0.00017 0.00008 2.05992 A30 2.07726 -0.00012 0.00017 -0.00082 -0.00065 2.07661 A31 2.13314 0.00016 -0.00018 0.00103 0.00085 2.13399 A32 2.07162 -0.00004 0.00004 -0.00041 -0.00037 2.07125 A33 2.06386 0.00003 -0.00005 0.00021 0.00015 2.06402 A34 2.08825 -0.00008 0.00013 -0.00071 -0.00058 2.08767 A35 2.12973 0.00005 -0.00006 0.00058 0.00052 2.13024 A36 2.06449 -0.00018 -0.00006 -0.00013 -0.00019 2.06431 A37 2.06957 0.00014 0.00003 0.00028 0.00032 2.06988 A38 2.14769 0.00004 0.00004 -0.00015 -0.00011 2.14758 A39 2.09410 0.00033 0.00018 -0.00034 -0.00016 2.09394 A40 2.05307 -0.00013 0.00054 -0.00203 -0.00149 2.05158 A41 2.09175 0.00022 -0.00044 0.00156 0.00112 2.09286 A42 2.13756 -0.00008 -0.00013 0.00059 0.00046 2.13803 A43 2.23996 -0.00059 -0.00038 -0.00097 -0.00136 2.23861 A44 2.03560 0.00027 0.00034 -0.00005 0.00029 2.03589 A45 2.00762 0.00032 0.00004 0.00102 0.00106 2.00869 A46 1.96027 0.00030 0.00021 0.00014 0.00034 1.96061 A47 2.19386 -0.00042 -0.00029 -0.00032 -0.00061 2.19325 A48 2.12810 0.00012 0.00006 0.00016 0.00022 2.12832 A49 1.95150 0.00003 0.00006 -0.00009 -0.00002 1.95147 A50 2.09830 0.00006 -0.00014 0.00078 0.00063 2.09893 A51 2.23335 -0.00008 0.00008 -0.00067 -0.00059 2.23276 A52 1.99667 0.00020 0.00001 0.00043 0.00044 1.99711 A53 2.09768 -0.00013 0.00002 -0.00035 -0.00033 2.09735 A54 2.18881 -0.00007 -0.00004 -0.00009 -0.00013 2.18869 A55 2.12251 0.00000 -0.00014 0.00048 0.00034 2.12285 A56 2.08391 0.00001 0.00007 -0.00023 -0.00016 2.08375 A57 2.07677 -0.00002 0.00007 -0.00025 -0.00019 2.07658 A58 2.10715 -0.00001 -0.00004 0.00007 0.00002 2.10717 A59 2.10713 -0.00002 0.00007 -0.00030 -0.00023 2.10691 A60 2.06890 0.00003 -0.00002 0.00023 0.00021 2.06910 A61 2.09090 0.00008 -0.00007 0.00044 0.00037 2.09128 A62 2.09881 -0.00003 -0.00006 0.00012 0.00006 2.09887 A63 2.09347 -0.00005 0.00012 -0.00056 -0.00043 2.09303 A64 2.09331 -0.00008 0.00014 -0.00067 -0.00053 2.09277 A65 2.09396 0.00018 -0.00004 0.00066 0.00062 2.09458 A66 2.09591 -0.00010 -0.00010 0.00002 -0.00009 2.09583 A67 2.09083 0.00003 -0.00011 0.00042 0.00032 2.09114 A68 2.09299 -0.00004 0.00013 -0.00060 -0.00047 2.09252 A69 2.09937 0.00002 -0.00003 0.00018 0.00015 2.09952 A70 2.10742 0.00000 0.00000 0.00000 0.00001 2.10743 A71 2.07951 -0.00005 0.00010 -0.00053 -0.00043 2.07908 A72 2.09625 0.00004 -0.00011 0.00053 0.00042 2.09668 A73 3.15024 -0.00076 -0.00160 -0.02879 -0.03040 3.11984 A74 3.14205 -0.00004 -0.00014 -0.00125 -0.00139 3.14066 D1 -0.01026 0.00018 0.00163 0.00355 0.00518 -0.00507 D2 3.08492 0.00010 0.00099 0.00308 0.00406 3.08898 D3 0.00447 -0.00018 -0.00172 -0.00327 -0.00499 -0.00052 D4 3.13708 -0.00006 -0.00048 -0.00145 -0.00193 3.13515 D5 -2.92216 0.00001 -0.00112 0.00449 0.00336 -2.91880 D6 -0.82598 0.00014 -0.00093 0.00509 0.00415 -0.82183 D7 1.26622 -0.00012 -0.00082 0.00343 0.00261 1.26884 D8 0.00068 0.00013 0.00053 0.00222 0.00275 0.00343 D9 3.13753 -0.00003 -0.00008 -0.00080 -0.00088 3.13665 D10 -0.00364 -0.00005 -0.00015 -0.00084 -0.00099 -0.00464 D11 3.13787 -0.00006 0.00001 -0.00187 -0.00186 3.13600 D12 -0.00459 0.00010 0.00053 0.00188 0.00241 -0.00218 D13 -3.12271 0.00008 0.00032 0.00182 0.00214 -3.12057 D14 0.00243 -0.00014 -0.00067 -0.00257 -0.00324 -0.00081 D15 -3.13450 0.00001 -0.00007 0.00039 0.00033 -3.13418 D16 0.00545 -0.00004 -0.00025 -0.00067 -0.00091 0.00454 D17 -3.13606 -0.00002 -0.00039 0.00031 -0.00009 -3.13615 D18 3.12101 -0.00002 -0.00001 -0.00062 -0.00063 3.12038 D19 -0.02051 -0.00000 -0.00015 0.00035 0.00020 -0.02031 D20 1.79468 0.00004 0.00066 -0.00150 -0.00083 1.79385 D21 -0.32123 0.00004 0.00022 -0.00024 -0.00002 -0.32124 D22 -2.39458 -0.00006 0.00039 -0.00164 -0.00126 -2.39584 D23 -1.31829 0.00002 0.00040 -0.00153 -0.00113 -1.31941 D24 2.84899 0.00003 -0.00004 -0.00027 -0.00031 2.84868 D25 0.77563 -0.00007 0.00013 -0.00167 -0.00155 0.77408 D26 0.01342 -0.00013 -0.00107 -0.00284 -0.00391 0.00951 D27 -3.08376 -0.00004 -0.00044 -0.00237 -0.00281 -3.08657 D28 -0.01020 -0.00000 -0.00026 0.00033 0.00007 -0.01014 D29 3.13918 0.00004 0.00031 0.00109 0.00141 3.14059 D30 1.12870 0.00006 -0.00039 -0.00309 -0.00349 1.12522 D31 -0.97895 -0.00014 -0.00021 -0.00460 -0.00481 -0.98376 D32 -3.04076 -0.00006 -0.00119 -0.00253 -0.00372 -3.04448 D33 -3.06282 0.00011 0.00002 -0.00383 -0.00381 -3.06663 D34 1.11271 -0.00009 0.00021 -0.00534 -0.00513 1.10757 D35 -0.94910 -0.00002 -0.00078 -0.00326 -0.00405 -0.95315 D36 -0.97741 0.00011 -0.00003 -0.00352 -0.00355 -0.98096 D37 -3.08506 -0.00009 0.00015 -0.00503 -0.00488 -3.08994 D38 1.13631 -0.00002 -0.00083 -0.00295 -0.00379 1.13253 D39 -0.03554 -0.00017 -0.00171 0.00180 0.00009 -0.03545 D40 -3.12528 -0.00019 -0.00204 0.00369 0.00164 -3.12364 D41 2.00023 -0.00015 -0.00200 0.00339 0.00140 2.00162 D42 -1.08952 -0.00016 -0.00233 0.00528 0.00295 -1.08657 D43 -2.18195 0.00005 -0.00122 0.00264 0.00142 -2.18053 D44 1.01149 0.00004 -0.00155 0.00453 0.00298 1.01447 D45 0.12726 -0.00007 -0.00061 -0.00110 -0.00171 0.12555 D46 -3.01224 -0.00007 -0.00099 0.00006 -0.00094 -3.01317 D47 -1.91013 0.00002 0.00008 -0.00253 -0.00245 -1.91258 D48 1.23356 0.00002 -0.00031 -0.00137 -0.00168 1.23188 D49 2.26931 -0.00008 -0.00083 -0.00121 -0.00204 2.26727 D50 -0.87019 -0.00008 -0.00122 -0.00005 -0.00127 -0.87146 D51 -3.11065 0.00001 -0.00035 0.00143 0.00108 -3.10957 D52 -0.02159 -0.00009 0.00028 -0.00305 -0.00277 -0.02436 D53 -0.01896 0.00001 -0.00000 -0.00049 -0.00049 -0.01945 D54 3.07011 -0.00009 0.00062 -0.00497 -0.00435 3.06576 D55 0.05470 -0.00012 0.00094 -0.00481 -0.00387 0.05083 D56 -3.13002 -0.00000 0.00012 -0.00155 -0.00143 -3.13145 D57 -3.03607 -0.00015 0.00063 -0.00305 -0.00241 -3.03848 D58 0.06240 -0.00003 -0.00019 0.00022 0.00003 0.06243 D59 -3.13763 -0.00006 -0.00024 -0.00057 -0.00082 -3.13845 D60 -0.05191 0.00002 0.00006 0.00097 0.00104 -0.05088 D61 0.05462 0.00003 -0.00084 0.00370 0.00286 0.05748 D62 3.14034 0.00011 -0.00053 0.00525 0.00472 -3.13813 D63 -3.11782 0.00004 0.00036 0.00046 0.00082 -3.11700 D64 0.07947 0.00004 0.00015 0.00027 0.00042 0.07989 D65 0.08040 -0.00004 0.00006 -0.00114 -0.00108 0.07932 D66 -3.00549 -0.00004 -0.00015 -0.00133 -0.00148 -3.00697 D67 -0.03690 0.00002 -0.00025 0.00084 0.00059 -0.03631 D68 3.04633 0.00003 -0.00003 0.00105 0.00103 3.04736 D69 3.06344 0.00013 -0.00049 0.00285 0.00236 3.06580 D70 -0.03410 0.00002 0.00032 -0.00040 -0.00008 -0.03418 D71 0.06725 0.00000 0.00013 -0.00039 -0.00027 0.06699 D72 -3.12494 -0.00008 -0.00057 -0.00091 -0.00149 -3.12643 D73 -3.07641 0.00000 0.00051 -0.00154 -0.00103 -3.07744 D74 0.01459 -0.00008 -0.00020 -0.00206 -0.00225 0.01234 D75 0.00212 0.00014 0.00154 0.00246 0.00401 0.00613 D76 3.13545 0.00010 0.00094 0.00165 0.00259 3.13803 D77 -3.12963 0.00002 0.00018 0.00046 0.00064 -3.12898 D78 0.00370 -0.00003 -0.00043 -0.00035 -0.00078 0.00292 D79 -3.08218 -0.00004 -0.00032 -0.00150 -0.00183 -3.08401 D80 0.05899 -0.00003 -0.00027 -0.00132 -0.00159 0.05740 D81 0.06811 0.00001 0.00032 -0.00065 -0.00033 0.06778 D82 -3.07390 0.00002 0.00037 -0.00047 -0.00010 -3.07400 D83 -3.13947 0.00000 -0.00000 0.00010 0.00010 -3.13938 D84 0.00706 0.00000 -0.00002 0.00019 0.00016 0.00722 D85 0.00254 -0.00001 -0.00005 -0.00008 -0.00013 0.00240 D86 -3.13412 -0.00001 -0.00007 0.00000 -0.00007 -3.13419 D87 3.13970 -0.00000 0.00000 -0.00014 -0.00014 3.13955 D88 -0.00067 -0.00001 -0.00001 -0.00028 -0.00029 -0.00096 D89 -0.00230 0.00000 0.00005 0.00004 0.00008 -0.00222 D90 3.14052 -0.00000 0.00004 -0.00010 -0.00007 3.14045 D91 -0.00095 0.00000 0.00001 0.00006 0.00008 -0.00087 D92 -3.14081 0.00000 0.00000 0.00008 0.00008 -3.14073 D93 3.13581 0.00000 0.00004 -0.00002 0.00001 3.13582 D94 -0.00405 0.00000 0.00002 -0.00001 0.00001 -0.00403 D95 -0.00090 0.00000 0.00003 0.00001 0.00004 -0.00087 D96 3.14141 0.00000 0.00001 -0.00001 0.00000 3.14141 D97 3.13896 0.00000 0.00004 -0.00000 0.00003 3.13899 D98 -0.00191 0.00000 0.00002 -0.00002 -0.00000 -0.00191 D99 0.00114 -0.00000 -0.00003 -0.00006 -0.00009 0.00105 D100 -3.14104 -0.00000 -0.00001 -0.00001 -0.00002 -3.14106 D101 -3.14118 -0.00000 -0.00001 -0.00004 -0.00005 -3.14123 D102 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D103 0.00048 0.00000 -0.00001 0.00004 0.00003 0.00051 D104 3.14084 0.00001 0.00000 0.00018 0.00018 3.14101 D105 -3.14053 -0.00000 -0.00002 -0.00001 -0.00004 -3.14056 D106 -0.00017 0.00000 -0.00001 0.00013 0.00011 -0.00006 Item Value Threshold Converged? Maximum Force 0.000758 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.060059 0.000006 NO RMS Displacement 0.007160 0.000004 NO Predicted change in Energy=-2.456238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179131 5.328312 7.731867 2 9 0 -0.360759 7.452040 1.385525 3 9 0 2.922286 10.171666 4.804596 4 8 0 2.679265 5.920395 5.012209 5 1 0 1.729731 5.728734 4.980841 6 7 0 5.251724 6.053343 1.652738 7 7 0 4.962637 8.132137 2.519778 8 7 0 4.759922 7.180325 3.475213 9 7 0 1.860091 7.714680 8.755436 10 7 0 -0.064035 9.144315 16.000214 11 6 0 5.252389 7.403560 1.452834 12 6 0 4.934309 5.953157 2.934269 13 6 0 4.385612 7.546283 4.826970 14 6 0 2.870014 7.322647 5.116498 15 6 0 1.982712 8.111381 4.083710 16 6 0 1.168547 7.417008 3.178454 17 6 0 0.424464 8.138138 2.251601 18 6 0 0.416505 9.537048 2.232684 19 6 0 1.251158 10.209556 3.108910 20 6 0 2.024581 9.505819 3.993460 21 6 0 2.515624 7.835884 6.463437 22 6 0 2.177897 7.112992 7.594816 23 6 0 1.754256 5.487694 9.368608 24 6 0 1.629942 6.835103 9.746852 25 6 0 1.268629 7.314842 11.094932 26 6 0 1.088462 6.427168 12.169339 27 6 0 0.745898 6.898898 13.429965 28 6 0 0.577680 8.278180 13.637907 29 6 0 0.757557 9.174908 12.570567 30 6 0 1.099685 8.693014 11.314444 31 6 0 0.224030 8.769326 14.936888 32 1 0 5.479115 7.861034 0.499500 33 1 0 4.819959 5.042952 3.503764 34 1 0 1.137180 6.335614 3.141337 35 1 0 -0.281304 10.045377 1.568929 36 1 0 2.515442 8.912687 6.588903 37 1 0 1.608187 4.609535 9.981345 38 1 0 1.218376 5.359477 12.033301 39 1 0 0.609593 6.207279 14.253550 40 1 0 0.628169 10.239281 12.731415 41 1 0 1.239055 9.379492 10.488070 42 1 0 4.635680 8.595869 4.961520 43 1 0 4.955604 6.938847 5.533801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.158025 0.000000 3 F 5.707826 5.464869 0.000000 4 O 2.827939 4.973985 4.263270 0.000000 5 H 2.816104 4.501803 4.603574 0.969192 0.000000 6 N 6.849987 5.790313 5.685162 4.233351 4.856550 7 N 6.540276 5.485217 3.680095 4.039529 4.720683 8 N 5.311266 5.537328 3.753969 2.877310 3.681860 9 N 2.616148 7.701736 4.772229 4.231106 4.267147 10 N 9.378658 14.715332 11.632516 11.775213 11.675204 11 C 7.292313 5.613761 4.932150 4.635719 5.259372 12 C 5.567620 5.716906 5.034101 3.066615 3.808956 13 C 4.269237 5.863486 3.005737 2.364201 3.221935 14 C 3.360781 4.937084 2.866517 1.419005 1.964487 15 C 4.592723 3.634115 2.376394 2.479459 2.558486 16 C 5.110529 2.356820 3.648023 2.807985 2.532548 17 C 6.403694 1.355505 4.110004 4.198032 3.867519 18 C 7.145721 2.380982 3.646424 5.091760 4.876493 19 C 6.786709 3.629356 2.381061 4.904992 4.879644 20 C 5.608131 4.087686 1.381002 3.784406 3.915128 21 C 2.830205 5.848599 2.893615 2.408722 2.693659 22 C 1.789935 6.716772 4.206534 2.888516 2.991637 23 C 1.698482 8.488908 6.643349 4.474493 4.394451 24 C 2.575304 8.617151 6.101532 4.935040 4.893758 25 C 4.010675 9.846132 7.103827 6.397961 6.333282 26 C 4.699808 10.928918 8.463073 7.349285 7.250761 27 C 6.081876 12.107815 9.478642 8.692180 8.586321 28 C 6.793207 12.316007 9.333266 9.185776 9.097895 29 C 6.342727 11.372074 8.123416 8.450657 8.391971 30 C 5.032025 10.112188 6.920000 7.064040 7.021285 31 C 8.220421 13.627790 10.578775 10.613381 10.518327 32 H 8.343364 5.920849 5.514548 5.654183 6.219888 33 H 4.993222 6.093479 5.621124 2.761862 3.493073 34 H 4.813864 2.563807 4.546243 2.459796 2.025635 35 H 8.141636 2.601027 4.555049 6.134869 5.858226 36 H 3.777197 6.122186 2.221329 3.386240 3.652501 37 H 2.429561 9.265242 7.711218 5.249560 5.125663 38 H 4.407534 10.965748 8.849557 7.193370 7.080609 39 H 6.765233 12.964455 10.504649 9.474610 9.352371 40 H 7.177644 11.725012 8.252394 9.079974 9.034925 41 H 4.989234 9.440911 5.980191 6.635105 6.625584 42 H 4.938257 6.249839 2.333126 3.314859 4.082325 43 H 3.890260 6.762786 3.888089 2.547748 3.489469 6 7 8 9 10 6 N 0.000000 7 N 2.270840 0.000000 8 N 2.198493 1.363779 0.000000 9 N 8.044348 6.977355 6.047753 0.000000 10 N 15.609660 14.422693 13.564788 7.631051 0.000000 11 C 1.364935 1.324067 2.093412 8.058069 15.585919 12 C 1.324051 2.218234 1.352395 6.814673 14.348723 13 C 3.613139 2.449350 1.449580 4.673271 12.132372 14 C 4.391049 3.431806 2.507155 3.796775 11.418511 15 C 4.564163 3.365451 2.991660 4.690142 12.135040 16 C 4.567245 3.916679 3.611379 5.627572 12.996168 17 C 5.292206 4.546093 4.605522 6.673845 13.794035 18 C 5.987644 4.766918 5.095419 6.924685 13.781511 19 C 5.949712 4.293928 4.649930 6.203101 13.001931 20 C 5.273805 3.562430 3.627478 5.090348 12.192422 21 C 5.814338 4.650600 3.794222 2.386980 9.965779 22 C 6.773446 5.877877 4.862358 1.345387 8.933266 23 C 8.490401 8.012069 6.828700 2.312282 7.788149 24 C 8.901862 8.063482 7.017793 1.345187 6.877976 25 C 10.325283 9.372669 8.382562 2.446005 5.402292 26 C 11.316863 10.537085 9.467560 3.729321 4.835984 27 C 12.638058 11.761544 10.737257 4.874233 3.507716 28 C 13.055300 11.952487 11.044310 5.079432 2.596630 29 C 12.212317 10.944789 10.135223 4.231202 3.526816 30 C 10.842318 9.622012 8.782887 2.843216 4.849161 31 C 14.461083 13.305826 12.428565 6.480688 1.163727 32 H 2.156249 2.102801 3.136156 9.015500 16.511980 33 H 2.152582 3.245250 2.138407 6.593861 14.029820 34 H 4.384641 4.271761 3.734872 5.826022 13.216749 35 H 6.823324 5.662465 6.103802 7.852617 14.461020 36 H 6.326833 4.812047 4.211156 2.560971 9.761155 37 H 9.204654 8.907078 7.672819 3.347870 7.719284 38 H 11.158201 10.593123 9.439222 4.086953 5.630806 39 H 13.429578 12.662364 11.590712 5.836546 3.482929 40 H 12.713632 11.291820 10.588006 4.868229 3.516127 41 H 10.258064 8.883391 8.149418 2.481795 5.668958 42 H 4.218055 2.506801 2.056286 4.782696 12.010032 43 H 3.991799 3.241654 2.081920 4.534649 11.815526 11 12 13 14 15 11 C 0.000000 12 C 2.097497 0.000000 13 C 3.486613 2.534056 0.000000 14 C 4.370892 3.301355 1.559127 0.000000 15 C 4.255973 3.832893 2.577925 1.573549 0.000000 16 C 4.433476 4.047648 3.617157 2.580680 1.401608 17 C 4.948383 5.057557 4.761671 3.854008 2.405302 18 C 5.342819 5.809221 5.142691 4.386304 2.812797 19 C 5.160044 5.631433 4.457528 3.871091 2.426468 20 C 4.614436 4.712729 3.179463 2.596576 1.397983 21 C 5.725638 4.674369 2.501749 1.484334 2.454179 22 C 6.874655 5.537484 3.566892 2.581674 3.655509 23 C 8.863801 7.192365 5.638112 4.763655 5.904750 24 C 9.068407 7.622858 5.683725 4.818263 5.815884 25 C 10.433038 9.049189 7.004035 6.189198 7.092364 26 C 11.538419 10.015076 8.126131 7.329282 8.307445 27 C 12.806827 11.340055 9.363661 8.590993 9.505383 28 C 13.080286 11.787867 9.626455 8.875936 9.658396 29 C 12.122095 10.985589 8.705084 7.965958 8.640534 30 C 10.777708 9.614494 7.362039 6.589879 7.307636 31 C 14.455775 13.197742 11.001138 10.272982 11.014415 32 H 1.081450 3.140846 4.474574 5.330473 5.013389 33 H 3.156862 1.079756 2.864647 3.405908 4.219190 34 H 4.574549 3.821955 3.854788 2.806815 2.180903 35 H 6.133061 6.768533 6.216140 5.470768 3.897465 36 H 6.012283 5.288297 2.910155 2.195888 2.683633 37 H 9.686191 7.907572 6.550280 5.711385 6.869155 38 H 11.506426 9.846472 8.169744 7.377270 8.447082 39 H 13.669125 12.119978 10.242640 9.478358 10.437275 40 H 12.515236 11.528130 9.157012 8.456925 9.008083 41 H 10.081997 9.080451 6.731236 5.978664 6.570918 42 H 3.756702 3.344078 1.087322 2.182358 2.836109 43 H 4.118050 2.780217 1.092465 2.161279 3.509371 16 17 18 19 20 16 C 0.000000 17 C 1.390232 0.000000 18 C 2.440208 1.399060 0.000000 19 C 2.794635 2.389388 1.384444 0.000000 20 C 2.400033 2.732215 2.384789 1.369620 0.000000 21 C 3.575078 4.712098 5.019913 4.299540 3.021687 22 C 4.540426 5.716240 6.142558 5.529097 4.326533 23 C 6.510247 7.710058 8.313138 7.857029 6.716444 24 C 6.610246 7.702588 8.076859 7.456050 6.355311 25 C 7.917770 8.921599 9.176261 8.494482 7.470124 26 C 9.045563 10.086121 10.433599 9.819587 8.786319 27 C 10.273293 11.251438 11.508581 10.850803 9.873129 28 C 10.511465 11.388198 11.475619 10.725836 9.829342 29 C 9.564042 10.376266 10.349844 9.530849 8.676497 30 C 8.235731 9.104885 9.146447 8.345875 7.423805 31 C 11.873569 12.702562 12.728835 11.959528 11.114991 32 H 5.094600 5.356878 5.607403 5.495471 5.181398 33 H 4.367468 5.519825 6.418953 6.291745 5.288773 34 H 1.082485 2.132765 3.405026 3.875754 3.400557 35 H 3.406018 2.145159 1.088993 2.178746 3.389185 36 H 3.960094 4.876915 4.875655 3.923090 2.707226 37 H 7.372552 8.579113 9.259711 8.872321 7.746079 38 H 9.090887 10.199653 10.683969 10.157219 9.081914 39 H 11.154982 12.157684 12.475010 11.858872 10.869775 40 H 9.975785 10.690313 10.524319 9.642697 8.879177 41 H 7.568804 8.369226 8.297760 7.425709 6.543162 42 H 4.073088 5.028669 5.112123 4.182240 2.929673 43 H 4.485320 5.722094 6.184775 5.504594 4.189616 21 22 23 24 25 21 C 0.000000 22 C 1.384432 0.000000 23 C 3.812308 2.442826 0.000000 24 C 3.544969 2.238020 1.405003 0.000000 25 C 4.824648 3.621922 2.560175 1.475810 0.000000 26 C 6.048023 4.752208 3.028198 2.515562 1.405266 27 C 7.248612 6.012106 4.416209 3.788261 2.428710 28 C 7.444748 6.359033 5.234315 4.281359 2.805736 29 C 6.494676 5.570184 4.984124 3.769497 2.428691 30 C 5.125604 4.182659 3.806417 2.488041 1.405733 31 C 8.827349 7.776056 6.642020 5.714392 4.238789 32 H 6.659689 7.861369 9.907997 10.068872 11.414452 33 H 4.676547 5.291717 6.632702 7.236309 8.683275 34 H 3.897084 4.639061 6.314955 6.642675 8.014726 35 H 6.054822 7.138478 9.260181 8.990947 10.030097 36 H 1.084088 2.089187 4.476242 3.882410 4.940846 37 H 4.858852 3.505337 1.080716 2.237994 2.945176 38 H 6.232081 4.867817 2.721065 2.752219 2.169450 39 H 8.183592 6.900625 5.068601 4.663218 3.411435 40 H 6.973260 6.209669 5.929091 4.636765 3.411834 41 H 4.495556 3.793331 4.082244 2.678826 2.152193 42 H 2.707022 3.895365 6.114391 5.918966 7.113143 43 H 2.760869 3.463201 5.201944 5.368481 6.682913 26 27 28 29 30 26 C 0.000000 27 C 1.388905 0.000000 28 C 2.417402 1.404975 0.000000 29 C 2.796525 2.432883 1.405593 0.000000 30 C 2.421782 2.796327 2.417242 1.388207 0.000000 31 C 3.727234 2.457979 1.433054 2.459395 3.727559 32 H 12.550655 13.803115 14.029106 13.028048 11.697633 33 H 9.535844 10.889076 11.452707 10.760255 9.389894 34 H 9.028597 10.311462 10.689461 9.854749 8.506375 35 H 11.284342 12.314205 12.227880 11.084808 9.935344 36 H 6.273384 7.347568 7.337982 6.240130 4.937951 37 H 2.891578 4.228203 5.281226 5.316979 4.325567 38 H 1.084135 2.131601 3.391766 3.880531 3.412230 39 H 2.149792 1.084071 2.160710 3.414843 3.880389 40 H 3.880722 3.414673 2.161063 1.084207 2.149669 41 H 3.400817 3.879599 3.401731 2.147204 1.083314 42 H 8.320978 9.472310 9.583735 8.559948 7.271336 43 H 7.697205 8.948330 9.307876 8.493505 7.166661 31 32 33 34 35 31 C 0.000000 32 H 15.390877 0.000000 33 H 12.873413 4.171532 0.000000 34 H 12.078569 5.306469 3.919846 0.000000 35 H 13.438229 6.252796 7.402076 4.271639 0.000000 36 H 8.657943 6.853478 5.459279 4.519582 5.857039 37 H 6.616431 10.745312 7.243093 7.070142 10.192511 38 H 4.587658 12.547520 9.264157 8.945751 11.563294 39 H 2.679495 14.684041 11.603480 11.125471 13.282481 40 H 2.681083 13.371892 11.389578 10.366644 11.201153 41 H 4.603755 10.956978 8.967106 7.952990 9.072264 42 H 10.908744 4.600108 3.844767 4.545472 6.147151 43 H 10.684403 5.144773 2.780984 4.546222 7.266081 36 37 38 39 40 36 H 0.000000 37 H 5.554178 0.000000 38 H 6.629416 2.219209 0.000000 39 H 8.348552 4.669230 2.453343 0.000000 40 H 6.561411 6.341716 4.964695 4.309790 0.000000 41 H 4.129235 4.810979 4.306818 4.963668 2.478914 42 H 2.691497 7.089091 8.494839 10.404641 8.895629 43 H 3.311143 6.034198 7.661905 9.770211 9.023591 41 42 43 41 H 0.000000 42 H 6.534055 0.000000 43 H 6.656896 1.782015 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097630 0.0577952 0.0546156 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4065096570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.002510 0.000052 -0.001110 Rot= 1.000000 -0.000067 -0.000018 -0.000087 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1707 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3341 1789. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -1754.74631453 A.U. after 10 cycles NFock= 10 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 -0.000031793 -0.000186220 -0.000216849 2 9 0.000151652 0.000095763 0.000155867 3 9 -0.000142692 0.000216937 -0.000103322 4 8 -0.000103643 -0.000311944 0.000139539 5 1 0.000089214 -0.000005612 -0.000046811 6 7 -0.000148236 -0.000178613 0.000152617 7 7 -0.000143843 0.000185264 -0.000045424 8 7 -0.000005853 -0.000018538 0.000098148 9 7 -0.000008133 0.000038640 -0.000162614 10 7 0.000014823 0.000791727 -0.000223623 11 6 0.000112994 -0.000025123 0.000291157 12 6 0.000077097 -0.000086601 -0.000359202 13 6 0.000201796 0.000003334 -0.000107208 14 6 0.000250703 0.000495410 -0.000311053 15 6 -0.000153469 -0.000553192 -0.000095506 16 6 0.000063160 0.000125472 0.000073034 17 6 -0.000142876 -0.000382179 -0.000111576 18 6 0.000084838 0.000502649 0.000059179 19 6 0.000090066 -0.000463263 0.000025063 20 6 -0.000186306 0.000621323 -0.000015437 21 6 -0.000120236 0.000044295 0.000238676 22 6 -0.000018730 0.000183696 0.000142474 23 6 0.000034425 0.000121470 0.000214832 24 6 0.000020112 -0.000205356 -0.000155085 25 6 0.000006217 -0.000025210 0.000023042 26 6 -0.000038571 0.000037438 0.000124302 27 6 -0.000002297 -0.000197581 0.000095321 28 6 0.000009696 0.001028527 -0.000303038 29 6 0.000071046 -0.000142672 -0.000214978 30 6 -0.000040828 0.000251410 0.000076162 31 6 -0.000021335 -0.001706868 0.000471896 32 1 -0.000018800 -0.000010716 0.000053009 33 1 0.000016517 0.000019668 -0.000018796 34 1 0.000002635 -0.000035268 -0.000024216 35 1 0.000016904 -0.000001979 0.000037498 36 1 0.000041907 -0.000078961 0.000034272 37 1 0.000001763 0.000036569 -0.000008615 38 1 -0.000015065 0.000028030 0.000035124 39 1 0.000005361 -0.000003274 -0.000017847 40 1 0.000008195 0.000004807 -0.000025137 41 1 -0.000004913 -0.000031787 0.000028949 42 1 -0.000004926 -0.000165657 0.000057642 43 1 -0.000018574 -0.000015811 -0.000061467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706868 RMS 0.000251571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001806809 RMS 0.000165950 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 6.62D-06 DEPred=-2.46D-05 R=-2.70D-01 Trust test=-2.70D-01 RLast= 3.87D-02 DXMaxT set to 1.23D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00830 0.01014 0.01058 0.01080 Eigenvalues --- 0.01235 0.01383 0.01491 0.01582 0.01615 Eigenvalues --- 0.01650 0.01732 0.01758 0.01921 0.01970 Eigenvalues --- 0.02020 0.02021 0.02054 0.02085 0.02087 Eigenvalues --- 0.02093 0.02129 0.02130 0.02152 0.02160 Eigenvalues --- 0.02162 0.02166 0.02193 0.02239 0.02250 Eigenvalues --- 0.02264 0.02396 0.02408 0.02449 0.02482 Eigenvalues --- 0.03292 0.04365 0.05308 0.05731 0.07025 Eigenvalues --- 0.07270 0.07936 0.09435 0.11500 0.12936 Eigenvalues --- 0.15685 0.15984 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16014 0.16027 Eigenvalues --- 0.16207 0.17042 0.19776 0.21814 0.22143 Eigenvalues --- 0.22409 0.22957 0.23443 0.23487 0.23648 Eigenvalues --- 0.23689 0.23915 0.24562 0.24905 0.24972 Eigenvalues --- 0.24983 0.24996 0.24999 0.25157 0.25641 Eigenvalues --- 0.25950 0.26343 0.27098 0.28602 0.32205 Eigenvalues --- 0.33248 0.34354 0.34701 0.34999 0.35006 Eigenvalues --- 0.35143 0.35331 0.35380 0.35398 0.35538 Eigenvalues --- 0.35612 0.35812 0.35875 0.35928 0.36325 Eigenvalues --- 0.38683 0.40551 0.41135 0.41630 0.41889 Eigenvalues --- 0.42639 0.43366 0.43569 0.44769 0.44868 Eigenvalues --- 0.45113 0.45768 0.46087 0.46151 0.47630 Eigenvalues --- 0.47956 0.48723 0.50296 0.50520 0.51888 Eigenvalues --- 0.52479 0.52639 0.53309 0.54764 0.55105 Eigenvalues --- 0.58365 0.62071 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.16183240D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51441 0.49766 -0.01207 Iteration 1 RMS(Cart)= 0.00434553 RMS(Int)= 0.00004121 Iteration 2 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38249 0.00013 -0.00031 0.00070 0.00039 3.38287 R2 3.20967 0.00012 -0.00029 0.00071 0.00042 3.21008 R3 2.56153 -0.00024 0.00029 -0.00066 -0.00037 2.56117 R4 2.60972 -0.00005 -0.00047 0.00044 -0.00003 2.60969 R5 1.83151 -0.00009 -0.00037 0.00050 0.00013 1.83164 R6 2.68153 0.00031 -0.00022 0.00065 0.00043 2.68196 R7 2.57935 0.00007 0.00013 -0.00013 -0.00001 2.57934 R8 2.50209 -0.00033 -0.00007 -0.00010 -0.00017 2.50193 R9 2.57717 -0.00008 -0.00032 0.00046 0.00014 2.57731 R10 2.50212 -0.00007 -0.00002 -0.00002 -0.00004 2.50208 R11 2.55566 0.00016 -0.00009 0.00026 0.00017 2.55583 R12 2.73931 -0.00016 0.00024 -0.00052 -0.00028 2.73903 R13 2.54241 -0.00016 -0.00008 -0.00006 -0.00015 2.54227 R14 2.54204 0.00003 0.00039 -0.00047 -0.00008 2.54196 R15 2.19913 0.00005 0.00007 -0.00009 -0.00002 2.19911 R16 2.04364 -0.00006 -0.00015 0.00017 0.00002 2.04367 R17 2.04044 -0.00003 -0.00014 0.00018 0.00004 2.04049 R18 2.94632 0.00002 0.00010 -0.00016 -0.00006 2.94626 R19 2.05474 -0.00015 -0.00013 0.00006 -0.00007 2.05467 R20 2.06446 -0.00004 -0.00016 0.00021 0.00004 2.06450 R21 2.97358 0.00018 0.00122 -0.00132 -0.00010 2.97348 R22 2.80499 0.00016 -0.00044 0.00075 0.00031 2.80529 R23 2.64866 -0.00008 -0.00011 0.00009 -0.00002 2.64863 R24 2.64180 0.00064 0.00031 0.00012 0.00044 2.64224 R25 2.62716 -0.00003 -0.00011 0.00014 0.00003 2.62719 R26 2.04560 0.00004 -0.00010 0.00019 0.00009 2.04569 R27 2.64384 0.00023 0.00009 0.00010 0.00019 2.64403 R28 2.61622 -0.00029 0.00011 -0.00053 -0.00042 2.61580 R29 2.05790 -0.00003 -0.00003 -0.00001 -0.00003 2.05787 R30 2.58821 -0.00032 0.00016 -0.00051 -0.00035 2.58786 R31 2.61620 -0.00011 0.00030 -0.00047 -0.00018 2.61602 R32 2.04863 -0.00007 -0.00006 -0.00003 -0.00009 2.04854 R33 2.65507 -0.00012 -0.00008 -0.00009 -0.00017 2.65490 R34 2.04226 -0.00003 -0.00006 0.00005 -0.00001 2.04225 R35 2.78888 0.00008 0.00006 -0.00001 0.00005 2.78893 R36 2.65557 0.00007 0.00012 -0.00012 -0.00000 2.65557 R37 2.65645 0.00012 -0.00006 0.00018 0.00013 2.65658 R38 2.62465 -0.00015 0.00006 -0.00021 -0.00015 2.62450 R39 2.04872 -0.00003 -0.00018 0.00024 0.00006 2.04878 R40 2.65502 0.00005 -0.00002 0.00008 0.00006 2.65508 R41 2.04860 -0.00001 -0.00011 0.00016 0.00004 2.04864 R42 2.65619 0.00009 0.00005 -0.00002 0.00004 2.65622 R43 2.70808 -0.00009 -0.00007 0.00001 -0.00005 2.70803 R44 2.62333 -0.00014 0.00003 -0.00015 -0.00012 2.62321 R45 2.04885 0.00000 -0.00012 0.00018 0.00006 2.04891 R46 2.04717 -0.00004 -0.00006 0.00005 -0.00001 2.04715 A1 1.55084 -0.00011 0.00024 -0.00054 -0.00030 1.55054 A2 1.90656 0.00005 0.00062 -0.00087 -0.00025 1.90632 A3 1.78925 -0.00010 -0.00095 0.00126 0.00032 1.78957 A4 1.78546 -0.00020 -0.00106 0.00135 0.00028 1.78575 A5 1.91124 0.00008 0.00062 -0.00083 -0.00021 1.91103 A6 2.11237 -0.00012 -0.00024 0.00017 -0.00007 2.11230 A7 2.25929 0.00004 -0.00039 0.00066 0.00028 2.25957 A8 1.96469 -0.00007 0.00014 -0.00035 -0.00021 1.96448 A9 2.01109 0.00020 0.00120 -0.00153 -0.00033 2.01076 A10 2.15037 -0.00009 -0.00056 0.00074 0.00017 2.15054 A11 2.12170 -0.00011 -0.00062 0.00078 0.00016 2.12185 A12 1.92772 0.00003 0.00019 -0.00025 -0.00006 1.92766 A13 2.21388 -0.00002 -0.00003 0.00003 0.00001 2.21388 A14 2.14158 -0.00000 -0.00016 0.00022 0.00006 2.14164 A15 1.96922 -0.00017 0.00003 -0.00024 -0.00021 1.96901 A16 1.87518 0.00009 -0.00010 0.00049 0.00039 1.87557 A17 1.90524 0.00001 -0.00015 0.00002 -0.00013 1.90511 A18 1.91670 0.00006 0.00032 -0.00023 0.00009 1.91679 A19 1.88313 0.00003 0.00025 -0.00050 -0.00025 1.88288 A20 1.91417 -0.00003 -0.00037 0.00048 0.00011 1.91428 A21 1.83254 -0.00020 -0.00029 -0.00023 -0.00052 1.83202 A22 1.95119 -0.00003 -0.00037 0.00004 -0.00033 1.95087 A23 1.95658 -0.00003 0.00046 -0.00148 -0.00102 1.95556 A24 1.93303 0.00026 -0.00002 0.00084 0.00082 1.93385 A25 1.92944 0.00009 -0.00033 0.00107 0.00074 1.93018 A26 1.86256 -0.00008 0.00052 -0.00018 0.00034 1.86290 A27 2.09802 -0.00032 -0.00103 0.00079 -0.00024 2.09778 A28 2.12405 0.00047 0.00109 -0.00075 0.00035 2.12440 A29 2.05992 -0.00015 -0.00003 -0.00007 -0.00010 2.05982 A30 2.07661 0.00009 0.00030 -0.00015 0.00015 2.07676 A31 2.13399 -0.00003 -0.00039 0.00039 -0.00000 2.13399 A32 2.07125 -0.00006 0.00018 -0.00037 -0.00019 2.07105 A33 2.06402 -0.00003 -0.00007 0.00010 0.00003 2.06405 A34 2.08767 0.00004 0.00027 -0.00029 -0.00002 2.08765 A35 2.13024 -0.00001 -0.00024 0.00027 0.00003 2.13027 A36 2.06431 -0.00009 0.00010 -0.00051 -0.00042 2.06389 A37 2.06988 0.00006 -0.00016 0.00046 0.00030 2.07018 A38 2.14758 0.00003 0.00005 0.00006 0.00011 2.14770 A39 2.09394 0.00027 0.00006 0.00072 0.00078 2.09472 A40 2.05158 0.00041 0.00067 -0.00012 0.00055 2.05213 A41 2.09286 -0.00030 -0.00050 0.00033 -0.00016 2.09270 A42 2.13803 -0.00011 -0.00021 -0.00019 -0.00040 2.13762 A43 2.23861 -0.00015 0.00070 -0.00140 -0.00070 2.23790 A44 2.03589 0.00011 -0.00018 0.00063 0.00045 2.03634 A45 2.00869 0.00004 -0.00052 0.00078 0.00026 2.00894 A46 1.96061 0.00010 -0.00019 0.00044 0.00026 1.96087 A47 2.19325 -0.00010 0.00033 -0.00070 -0.00038 2.19287 A48 2.12832 0.00001 -0.00011 0.00022 0.00010 2.12842 A49 1.95147 0.00001 0.00000 0.00002 0.00002 1.95150 A50 2.09893 0.00001 -0.00029 0.00042 0.00013 2.09906 A51 2.23276 -0.00002 0.00028 -0.00043 -0.00015 2.23261 A52 1.99711 0.00007 -0.00022 0.00044 0.00023 1.99734 A53 2.09735 -0.00000 0.00016 -0.00029 -0.00014 2.09721 A54 2.18869 -0.00007 0.00007 -0.00016 -0.00009 2.18859 A55 2.12285 -0.00006 -0.00015 0.00014 -0.00001 2.12284 A56 2.08375 0.00004 0.00007 -0.00003 0.00004 2.08380 A57 2.07658 0.00001 0.00008 -0.00011 -0.00003 2.07655 A58 2.10717 0.00005 -0.00001 0.00008 0.00007 2.10724 A59 2.10691 0.00001 0.00010 -0.00013 -0.00003 2.10688 A60 2.06910 -0.00006 -0.00010 0.00005 -0.00004 2.06906 A61 2.09128 -0.00006 -0.00017 0.00017 -0.00001 2.09127 A62 2.09887 0.00002 -0.00002 0.00005 0.00002 2.09890 A63 2.09303 0.00005 0.00020 -0.00022 -0.00002 2.09302 A64 2.09277 0.00004 0.00024 -0.00031 -0.00007 2.09271 A65 2.09458 -0.00039 -0.00030 -0.00003 -0.00033 2.09426 A66 2.09583 0.00035 0.00005 0.00034 0.00039 2.09622 A67 2.09114 0.00002 -0.00014 0.00024 0.00010 2.09124 A68 2.09252 0.00002 0.00021 -0.00028 -0.00006 2.09246 A69 2.09952 -0.00004 -0.00007 0.00003 -0.00004 2.09949 A70 2.10743 -0.00006 -0.00000 -0.00007 -0.00007 2.10736 A71 2.07908 0.00002 0.00020 -0.00027 -0.00007 2.07901 A72 2.09668 0.00004 -0.00019 0.00034 0.00015 2.09682 A73 3.11984 0.00181 0.01493 0.01009 0.02502 3.14486 A74 3.14066 0.00005 0.00069 -0.00019 0.00050 3.14116 D1 -0.00507 -0.00005 -0.00268 0.00351 0.00083 -0.00425 D2 3.08898 -0.00004 -0.00207 0.00255 0.00048 3.08946 D3 -0.00052 0.00004 0.00260 -0.00345 -0.00085 -0.00137 D4 3.13515 0.00001 0.00098 -0.00137 -0.00038 3.13477 D5 -2.91880 -0.00004 -0.00152 0.00249 0.00098 -2.91782 D6 -0.82183 0.00013 -0.00192 0.00338 0.00146 -0.82037 D7 1.26884 -0.00001 -0.00118 0.00215 0.00096 1.26980 D8 0.00343 -0.00007 -0.00139 0.00127 -0.00011 0.00331 D9 3.13665 0.00001 0.00044 -0.00056 -0.00012 3.13652 D10 -0.00464 0.00004 0.00050 -0.00037 0.00013 -0.00451 D11 3.13600 0.00003 0.00090 -0.00099 -0.00008 3.13592 D12 -0.00218 -0.00005 -0.00122 0.00126 0.00003 -0.00215 D13 -3.12057 -0.00004 -0.00107 0.00125 0.00018 -3.12039 D14 -0.00081 0.00008 0.00164 -0.00159 0.00005 -0.00075 D15 -3.13418 -0.00000 -0.00015 0.00021 0.00006 -3.13412 D16 0.00454 0.00001 0.00047 -0.00057 -0.00010 0.00443 D17 -3.13615 0.00001 0.00008 0.00001 0.00009 -3.13606 D18 3.12038 -0.00001 0.00031 -0.00058 -0.00027 3.12010 D19 -0.02031 -0.00000 -0.00008 0.00000 -0.00008 -0.02039 D20 1.79385 0.00003 0.00034 -0.00012 0.00022 1.79407 D21 -0.32124 -0.00001 -0.00001 -0.00002 -0.00004 -0.32128 D22 -2.39584 -0.00003 0.00057 -0.00089 -0.00032 -2.39616 D23 -1.31941 0.00004 0.00051 -0.00010 0.00041 -1.31901 D24 2.84868 0.00001 0.00015 -0.00000 0.00015 2.84883 D25 0.77408 -0.00001 0.00074 -0.00087 -0.00013 0.77395 D26 0.00951 0.00004 0.00201 -0.00258 -0.00057 0.00894 D27 -3.08657 0.00003 0.00141 -0.00163 -0.00022 -3.08679 D28 -0.01014 -0.00000 -0.00000 -0.00008 -0.00008 -0.01022 D29 3.14059 -0.00001 -0.00071 0.00094 0.00023 3.14081 D30 1.12522 -0.00000 0.00173 -0.00177 -0.00004 1.12517 D31 -0.98376 0.00001 0.00236 -0.00213 0.00022 -0.98354 D32 -3.04448 -0.00011 0.00193 -0.00311 -0.00118 -3.04566 D33 -3.06663 0.00005 0.00185 -0.00146 0.00039 -3.06625 D34 1.10757 0.00007 0.00247 -0.00182 0.00065 1.10822 D35 -0.95315 -0.00006 0.00204 -0.00279 -0.00075 -0.95390 D36 -0.98096 0.00007 0.00173 -0.00131 0.00042 -0.98054 D37 -3.08994 0.00008 0.00235 -0.00166 0.00069 -3.08925 D38 1.13253 -0.00004 0.00193 -0.00264 -0.00071 1.13181 D39 -0.03545 -0.00007 0.00013 -0.00416 -0.00403 -0.03948 D40 -3.12364 -0.00010 -0.00059 -0.00352 -0.00411 -3.12774 D41 2.00162 -0.00017 -0.00047 -0.00389 -0.00436 1.99726 D42 -1.08657 -0.00020 -0.00119 -0.00324 -0.00444 -1.09100 D43 -2.18053 0.00004 -0.00056 -0.00222 -0.00279 -2.18332 D44 1.01447 0.00001 -0.00129 -0.00158 -0.00286 1.01160 D45 0.12555 -0.00005 0.00089 -0.00215 -0.00126 0.12430 D46 -3.01317 -0.00007 0.00056 -0.00200 -0.00144 -3.01462 D47 -1.91258 0.00015 0.00118 -0.00163 -0.00045 -1.91303 D48 1.23188 0.00014 0.00085 -0.00148 -0.00064 1.23124 D49 2.26727 -0.00017 0.00108 -0.00314 -0.00207 2.26520 D50 -0.87146 -0.00018 0.00074 -0.00299 -0.00225 -0.87371 D51 -3.10957 -0.00002 -0.00049 0.00044 -0.00005 -3.10962 D52 -0.02436 -0.00003 0.00132 -0.00227 -0.00095 -0.02531 D53 -0.01945 0.00003 0.00024 -0.00020 0.00004 -0.01941 D54 3.06576 0.00002 0.00205 -0.00291 -0.00086 3.06490 D55 0.05083 -0.00002 0.00178 -0.00172 0.00007 0.05090 D56 -3.13145 -0.00002 0.00068 -0.00107 -0.00039 -3.13184 D57 -3.03848 -0.00004 0.00111 -0.00111 -0.00000 -3.03848 D58 0.06243 -0.00004 0.00001 -0.00047 -0.00046 0.06196 D59 -3.13845 -0.00001 0.00042 -0.00078 -0.00036 -3.13881 D60 -0.05088 -0.00000 -0.00051 0.00086 0.00035 -0.05053 D61 0.05748 0.00000 -0.00130 0.00180 0.00050 0.05798 D62 -3.13813 0.00001 -0.00224 0.00344 0.00120 -3.13692 D63 -3.11700 -0.00001 -0.00044 0.00081 0.00037 -3.11663 D64 0.07989 0.00001 -0.00022 0.00062 0.00040 0.08030 D65 0.07932 -0.00002 0.00052 -0.00086 -0.00034 0.07898 D66 -3.00697 0.00000 0.00073 -0.00105 -0.00031 -3.00728 D67 -0.03631 0.00001 -0.00026 0.00019 -0.00007 -0.03638 D68 3.04736 -0.00001 -0.00050 0.00040 -0.00009 3.04726 D69 3.06580 0.00004 -0.00110 0.00112 0.00002 3.06582 D70 -0.03418 0.00002 0.00001 0.00047 0.00048 -0.03370 D71 0.06699 -0.00002 0.00012 -0.00052 -0.00040 0.06658 D72 -3.12643 -0.00001 0.00078 -0.00157 -0.00078 -3.12721 D73 -3.07744 -0.00001 0.00045 -0.00067 -0.00022 -3.07765 D74 0.01234 0.00000 0.00111 -0.00171 -0.00060 0.01174 D75 0.00613 -0.00003 -0.00211 0.00284 0.00074 0.00686 D76 3.13803 -0.00003 -0.00135 0.00176 0.00040 3.13844 D77 -3.12898 0.00000 -0.00033 0.00056 0.00022 -3.12876 D78 0.00292 0.00001 0.00042 -0.00053 -0.00011 0.00282 D79 -3.08401 -0.00000 0.00092 -0.00153 -0.00061 -3.08462 D80 0.05740 -0.00000 0.00080 -0.00130 -0.00050 0.05690 D81 0.06778 -0.00001 0.00013 -0.00039 -0.00027 0.06752 D82 -3.07400 -0.00001 0.00001 -0.00016 -0.00015 -3.07415 D83 -3.13938 0.00000 -0.00005 0.00010 0.00006 -3.13932 D84 0.00722 -0.00000 -0.00008 0.00012 0.00004 0.00726 D85 0.00240 -0.00000 0.00007 -0.00013 -0.00006 0.00234 D86 -3.13419 -0.00000 0.00004 -0.00012 -0.00008 -3.13426 D87 3.13955 -0.00000 0.00007 -0.00012 -0.00005 3.13950 D88 -0.00096 -0.00000 0.00014 -0.00024 -0.00010 -0.00105 D89 -0.00222 0.00000 -0.00004 0.00011 0.00006 -0.00216 D90 3.14045 0.00000 0.00003 -0.00001 0.00002 3.14047 D91 -0.00087 0.00000 -0.00004 0.00006 0.00003 -0.00085 D92 -3.14073 -0.00000 -0.00004 0.00004 -0.00000 -3.14073 D93 3.13582 0.00000 -0.00001 0.00005 0.00004 3.13587 D94 -0.00403 0.00000 -0.00001 0.00003 0.00002 -0.00402 D95 -0.00087 -0.00000 -0.00002 0.00002 0.00000 -0.00087 D96 3.14141 -0.00000 -0.00000 -0.00005 -0.00005 3.14136 D97 3.13899 0.00000 -0.00002 0.00005 0.00003 3.13902 D98 -0.00191 -0.00000 -0.00000 -0.00002 -0.00003 -0.00193 D99 0.00105 0.00000 0.00005 -0.00005 0.00000 0.00105 D100 -3.14106 -0.00000 0.00001 -0.00003 -0.00002 -3.14108 D101 -3.14123 0.00000 0.00003 0.00003 0.00006 -3.14118 D102 -0.00016 0.00000 -0.00000 0.00004 0.00004 -0.00012 D103 0.00051 -0.00000 -0.00001 -0.00002 -0.00003 0.00048 D104 3.14101 -0.00000 -0.00009 0.00010 0.00001 3.14103 D105 -3.14056 -0.00000 0.00002 -0.00004 -0.00002 -3.14058 D106 -0.00006 0.00000 -0.00005 0.00008 0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.001807 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.038148 0.000006 NO RMS Displacement 0.004347 0.000004 NO Predicted change in Energy=-2.582657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177723 5.330040 7.729490 2 9 0 -0.355042 7.448562 1.382519 3 9 0 2.914701 10.176304 4.807788 4 8 0 2.680198 5.922958 5.014438 5 1 0 1.730552 5.731562 4.982665 6 7 0 5.249611 6.051395 1.653803 7 7 0 4.962934 8.131007 2.519003 8 7 0 4.759947 7.180317 3.475600 9 7 0 1.861124 7.715751 8.756213 10 7 0 -0.062184 9.164502 15.992852 11 6 0 5.251429 7.401392 1.452455 12 6 0 4.933026 5.952471 2.935548 13 6 0 4.386610 7.548062 4.826983 14 6 0 2.871026 7.325537 5.117277 15 6 0 1.982746 8.112807 4.084295 16 6 0 1.171816 7.416787 3.177422 17 6 0 0.426538 8.136325 2.250265 18 6 0 0.414448 9.535316 2.232201 19 6 0 1.245971 10.209144 3.110038 20 6 0 2.020306 9.507680 3.995308 21 6 0 2.516615 7.838788 6.464385 22 6 0 2.178061 7.115113 7.594902 23 6 0 1.751967 5.488036 9.366366 24 6 0 1.629727 6.835064 9.746298 25 6 0 1.268788 7.313514 11.094967 26 6 0 1.086600 6.424599 12.168003 27 6 0 0.744388 6.894979 13.429142 28 6 0 0.578494 8.274266 13.639116 29 6 0 0.760373 9.172236 12.573136 30 6 0 1.102131 8.691716 11.316456 31 6 0 0.225136 8.763604 14.938828 32 1 0 5.478020 7.857808 0.498569 33 1 0 4.818201 5.042783 3.505815 34 1 0 1.144437 6.335292 3.138704 35 1 0 -0.283865 10.042265 1.567949 36 1 0 2.517348 8.915451 6.590632 37 1 0 1.604359 4.609420 9.978072 38 1 0 1.214656 5.356850 12.030422 39 1 0 0.606522 6.202347 14.251647 40 1 0 0.632765 10.236619 12.735546 41 1 0 1.243056 9.379106 10.491115 42 1 0 4.637439 8.597546 4.960633 43 1 0 4.956304 6.940678 5.534132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154515 0.000000 3 F 5.706641 5.464821 0.000000 4 O 2.824100 4.973026 4.264815 0.000000 5 H 2.811802 4.500983 4.603100 0.969263 0.000000 6 N 6.846227 5.782544 5.693356 4.232286 4.854626 7 N 6.538500 5.480712 3.690127 4.039004 4.719667 8 N 5.309142 5.533178 3.762393 2.876513 3.680675 9 N 2.616488 7.704165 4.770158 4.229169 4.265410 10 N 9.381014 14.713669 11.618573 11.770889 11.671469 11 C 7.289674 5.607106 4.941528 4.635161 5.258069 12 C 5.564261 5.710854 5.041794 3.065597 3.807273 13 C 4.268882 5.861527 3.012398 2.363883 3.221576 14 C 3.359514 4.936707 2.867850 1.419232 1.964576 15 C 4.590126 3.634016 2.376973 2.479323 2.557538 16 C 5.107610 2.356690 3.648380 2.807377 2.532009 17 C 6.400296 1.355312 4.110158 4.197455 3.866439 18 C 7.142386 2.380886 3.646338 5.091522 4.875011 19 C 6.783300 3.628826 2.380776 4.904604 4.877530 20 C 5.605495 4.087654 1.380986 3.784748 3.913809 21 C 2.830045 5.850133 2.892537 2.408217 2.693286 22 C 1.790140 6.717255 4.204942 2.886550 2.989693 23 C 1.698703 8.486752 6.641720 4.471023 4.390512 24 C 2.575444 8.617917 6.099502 4.932132 4.890816 25 C 4.010831 9.848184 7.101635 6.395198 6.330564 26 C 4.699894 10.929479 8.461088 7.346067 7.247349 27 C 6.081900 12.109349 9.476555 8.689041 8.583066 28 C 6.793356 12.319800 9.331022 9.183185 9.095424 29 C 6.342890 11.377395 8.120955 8.448518 8.390157 30 C 5.032305 10.116912 6.917527 7.061994 7.019569 31 C 8.220493 13.632295 10.576741 10.610849 10.515928 32 H 8.340732 5.913837 5.524075 5.653718 6.218646 33 H 4.989396 6.087578 5.627742 2.760744 3.491286 34 H 4.811811 2.563590 4.546762 2.459056 2.026872 35 H 8.138124 2.601297 4.554705 6.134545 5.856647 36 H 3.777237 6.125915 2.219498 3.386137 3.652637 37 H 2.429848 9.261939 7.709672 5.245997 5.121447 38 H 4.407520 10.964354 8.847810 7.189738 7.076542 39 H 6.765214 12.965034 10.502690 9.471231 9.348749 40 H 7.177883 11.732019 8.249862 9.078280 9.033706 41 H 4.989499 9.447087 5.977468 6.633576 6.624594 42 H 4.938964 6.248834 2.341723 3.314680 4.082198 43 H 3.890278 6.760491 3.894226 2.546859 3.488775 6 7 8 9 10 6 N 0.000000 7 N 2.270581 0.000000 8 N 2.198448 1.363852 0.000000 9 N 8.043392 6.978284 6.047706 0.000000 10 N 15.604964 14.417507 13.559924 7.626725 0.000000 11 C 1.364931 1.324044 2.093691 8.058404 15.580955 12 C 1.323964 2.218203 1.352486 6.813654 14.344422 13 C 3.613011 2.449233 1.449432 4.673869 12.127707 14 C 4.390530 3.431601 2.506834 3.796581 11.413309 15 C 4.563892 3.366302 2.992138 4.690337 12.128541 16 C 4.562250 3.913592 3.608256 5.629159 12.992786 17 C 5.288169 4.544352 4.603676 6.675499 13.789659 18 C 5.987574 4.768969 5.096609 6.925780 13.773895 19 C 5.952867 4.299278 4.653543 6.202799 12.991129 20 C 5.277969 3.568439 3.632127 5.089457 12.181773 21 C 5.814270 4.651441 3.794596 2.386898 9.959889 22 C 6.772191 5.878121 4.862000 1.345310 8.929963 23 C 8.487315 8.011366 6.827363 2.312340 7.792167 24 C 8.899784 8.063716 7.017060 1.345148 6.878101 25 C 10.323540 9.373482 8.382165 2.445900 5.402492 26 C 11.314519 10.537599 9.466914 3.729246 4.843164 27 C 12.635951 11.762441 10.736812 4.874118 3.517656 28 C 13.054050 11.954110 11.044381 5.079353 2.596740 29 C 12.211663 10.946746 10.135556 4.231064 3.517260 30 C 10.841575 9.623688 8.783108 2.843136 4.842296 31 C 14.460059 13.307853 12.428874 6.480677 1.163717 32 H 2.156355 2.102881 3.136453 9.016142 16.506790 33 H 2.152524 3.245284 2.138540 6.592097 14.026147 34 H 4.374698 4.264919 3.728200 5.828869 13.217014 35 H 6.823032 5.664477 6.104909 7.853966 14.453284 36 H 6.327745 4.813980 4.212288 2.561182 9.752833 37 H 9.201120 8.906139 7.671336 3.347859 7.726817 38 H 11.155155 10.593046 9.438173 4.086904 5.641753 39 H 13.427089 12.663056 11.590106 5.836455 3.500475 40 H 12.713630 11.294322 10.588731 4.868135 3.498918 41 H 10.257885 8.885370 8.149886 2.481661 5.658517 42 H 4.218146 2.507022 2.056421 4.784550 12.004905 43 H 3.991717 3.241593 2.081715 4.534609 11.811665 11 12 13 14 15 11 C 0.000000 12 C 2.097693 0.000000 13 C 3.486669 2.534168 0.000000 14 C 4.370697 3.301075 1.559096 0.000000 15 C 4.256405 3.832861 2.578581 1.573496 0.000000 16 C 4.429333 4.043442 3.615685 2.580442 1.401595 17 C 4.945321 5.054430 4.761060 3.853915 2.405411 18 C 5.343970 5.809391 5.143942 4.386521 2.813067 19 C 5.164760 5.634189 4.460142 3.871047 2.426241 20 C 4.619816 4.716624 3.182951 2.596977 1.398213 21 C 5.726252 4.674390 2.502496 1.484498 2.454574 22 C 6.874388 5.536348 3.567424 2.581299 3.654846 23 C 8.862119 7.189594 5.638356 4.762715 5.902792 24 C 9.067816 7.620831 5.684051 4.817595 5.815112 25 C 10.432986 9.047387 7.004531 6.188707 7.092117 26 C 11.537890 10.012799 8.126673 7.328616 8.306592 27 C 12.806674 11.337924 9.364264 8.590405 9.504883 28 C 13.081015 11.786393 9.627192 8.875671 9.658810 29 C 12.123325 10.984581 8.705769 7.965863 8.641586 30 C 10.778689 9.613472 7.362677 6.589784 7.308541 31 C 14.456884 13.196417 11.002037 10.272859 11.015154 32 H 1.081461 3.141050 4.474627 5.330310 5.013921 33 H 3.157057 1.079778 2.864992 3.405769 4.218944 34 H 4.565894 3.813296 3.851334 2.806501 2.180931 35 H 6.134087 6.768507 6.217369 5.470985 3.897734 36 H 6.014020 5.289082 2.911074 2.196290 2.685472 37 H 9.684130 7.904490 6.550593 5.710435 6.866841 38 H 11.505176 9.843667 8.170205 7.376372 8.445484 39 H 13.668657 12.117556 10.243257 9.477671 10.436421 40 H 12.517137 11.527625 9.157787 8.457082 9.009838 41 H 10.083441 9.079884 6.731793 5.978759 6.572518 42 H 3.757004 3.344362 1.087287 2.182374 2.837311 43 H 4.118185 2.780240 1.092487 2.161079 3.509695 16 17 18 19 20 16 C 0.000000 17 C 1.390250 0.000000 18 C 2.440331 1.399160 0.000000 19 C 2.794154 2.388987 1.384223 0.000000 20 C 2.400147 2.732378 2.384972 1.369434 0.000000 21 C 3.576408 4.713360 5.020827 4.299392 3.021236 22 C 4.540668 5.716280 6.142172 5.527733 4.325083 23 C 6.508431 7.707729 8.310580 7.854078 6.714001 24 C 6.610462 7.702691 8.076504 7.454638 6.353685 25 C 7.918812 8.922733 9.176869 8.493780 7.468890 26 C 9.045565 10.085992 10.433050 9.818092 8.784654 27 C 10.273886 11.252078 11.508767 10.849847 9.871748 28 C 10.513531 11.390701 11.477582 10.726173 9.828692 29 C 9.567148 10.380088 10.353088 9.532115 8.676352 30 C 8.238578 9.108277 9.149222 8.346771 7.423480 31 C 11.876059 12.705656 12.731448 11.960434 11.114717 32 H 5.090594 5.353829 5.608857 5.500800 5.187008 33 H 4.363468 5.516621 6.418565 6.293548 5.291797 34 H 1.082534 2.132703 3.405111 3.875288 3.400730 35 H 3.406251 2.145422 1.088976 2.178596 3.389256 36 H 3.963136 4.880298 4.878764 3.924866 2.708042 37 H 7.370023 8.575857 9.256288 8.868780 7.743348 38 H 9.089597 10.197945 10.681997 10.154753 9.079732 39 H 11.154948 12.157542 12.474480 11.857435 10.868142 40 H 9.979968 10.695555 10.528996 9.645060 8.879662 41 H 7.572705 8.373937 8.301847 7.427602 6.543406 42 H 4.072416 5.028966 5.114431 4.186169 2.934208 43 H 4.483649 5.721200 6.185737 5.506875 4.192560 21 22 23 24 25 21 C 0.000000 22 C 1.384338 0.000000 23 C 3.812114 2.442749 0.000000 24 C 3.544712 2.237767 1.404911 0.000000 25 C 4.824446 3.621684 2.560057 1.475839 0.000000 26 C 6.047821 4.751984 3.028042 2.515577 1.405265 27 C 7.248407 6.011841 4.415977 3.788239 2.428691 28 C 7.444644 6.358834 5.234168 4.281405 2.805752 29 C 6.494560 5.569955 4.983970 3.769504 2.428645 30 C 5.125510 4.182495 3.806403 2.488154 1.405800 31 C 8.827364 7.775904 6.641754 5.714413 4.238778 32 H 6.660424 7.861252 9.906418 10.068558 11.414796 33 H 4.676331 5.290135 6.629185 7.233413 8.680425 34 H 3.899169 4.640496 6.314325 6.644213 8.017138 35 H 6.055830 7.138169 9.257479 8.990737 10.030996 36 H 1.084040 2.089232 4.476347 3.882539 4.941067 37 H 4.858706 3.505301 1.080712 2.237824 2.944857 38 H 6.231844 4.867595 2.720866 2.752204 2.169456 39 H 8.183388 6.900371 5.068358 4.663201 3.411439 40 H 6.973231 6.209506 5.928999 4.636822 3.411828 41 H 4.495452 3.793144 4.082214 2.678883 2.152201 42 H 2.708298 3.896860 6.116002 5.920748 7.115238 43 H 2.761168 3.463500 5.202303 5.368390 6.682789 26 27 28 29 30 26 C 0.000000 27 C 1.388825 0.000000 28 C 2.417357 1.405007 0.000000 29 C 2.796438 2.432879 1.405612 0.000000 30 C 2.421816 2.796370 2.417273 1.388143 0.000000 31 C 3.727001 2.457750 1.433026 2.459666 3.727716 32 H 12.550473 13.803407 14.030424 13.029931 11.699167 33 H 9.532459 10.885724 11.449952 10.758004 9.387758 34 H 9.029926 10.313408 10.692921 9.859222 8.510591 35 H 11.283919 12.314650 12.230395 11.088801 9.938730 36 H 6.273632 7.347851 7.338352 6.240453 4.938250 37 H 2.891150 4.227672 5.280790 5.316573 4.325349 38 H 1.084165 2.131527 3.391742 3.880474 3.412293 39 H 2.149754 1.084094 2.160747 3.414866 3.880455 40 H 3.880666 3.414689 2.161068 1.084239 2.149615 41 H 3.400815 3.879634 3.401798 2.147228 1.083306 42 H 8.323241 9.474715 9.586221 8.562249 7.273497 43 H 7.697350 8.948380 9.307763 8.493130 7.166314 31 32 33 34 35 31 C 0.000000 32 H 15.392672 0.000000 33 H 12.870685 4.171721 0.000000 34 H 12.082414 5.297954 3.911763 0.000000 35 H 13.441520 6.254178 7.401433 4.271880 0.000000 36 H 8.658503 6.855467 5.459631 4.523042 5.860362 37 H 6.615784 10.743290 7.239247 7.068742 10.188786 38 H 4.587368 12.546502 9.260297 8.945665 11.561229 39 H 2.679125 14.683978 11.599816 11.126748 13.282091 40 H 2.681490 13.374560 11.387789 10.372152 11.206837 41 H 4.604037 10.959026 8.965476 7.958170 9.077122 42 H 10.911479 4.600414 3.845192 4.542936 6.149532 43 H 10.684349 5.144921 2.781213 4.542564 7.267036 36 37 38 39 40 36 H 0.000000 37 H 5.554296 0.000000 38 H 6.629628 2.218707 0.000000 39 H 8.348853 4.668676 2.453269 0.000000 40 H 6.561792 6.341374 4.964670 4.309826 0.000000 41 H 4.129475 4.810785 4.306833 4.963725 2.478963 42 H 2.693092 7.090798 8.497028 10.407123 8.897935 43 H 3.311257 6.034808 7.662260 9.770404 9.023113 41 42 43 41 H 0.000000 42 H 6.535970 0.000000 43 H 6.656261 1.782073 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3097792 0.0578054 0.0546254 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4806682375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.002352 -0.002017 0.002044 Rot= 1.000000 0.000076 -0.000006 -0.000101 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2687 623. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2465 2036. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -1754.74633706 A.U. after 10 cycles NFock= 10 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 -0.000126927 -0.000108472 -0.000021721 2 9 0.000062780 0.000020411 0.000086637 3 9 -0.000062693 0.000093585 -0.000115272 4 8 -0.000173790 -0.000272206 0.000031266 5 1 0.000139581 -0.000004925 -0.000086446 6 7 -0.000096156 -0.000259797 0.000038339 7 7 -0.000165938 0.000279976 0.000010218 8 7 0.000070834 0.000018376 -0.000125406 9 7 -0.000041406 0.000014070 -0.000178190 10 7 -0.000003393 -0.000111129 0.000101588 11 6 0.000074225 -0.000083973 0.000430400 12 6 0.000043260 -0.000036004 -0.000297190 13 6 0.000090847 0.000002989 -0.000033497 14 6 0.000109015 0.000356016 -0.000144556 15 6 -0.000087071 -0.000331876 -0.000065452 16 6 0.000057851 0.000090615 0.000020559 17 6 -0.000059792 -0.000252402 -0.000111002 18 6 0.000049085 0.000329376 0.000037670 19 6 0.000063216 -0.000243329 0.000050610 20 6 -0.000102050 0.000396768 0.000015969 21 6 -0.000003818 0.000021897 0.000125981 22 6 0.000093931 0.000134788 0.000086648 23 6 0.000113019 0.000064969 0.000140273 24 6 -0.000053052 -0.000166997 -0.000043314 25 6 -0.000006597 -0.000028480 0.000040573 26 6 -0.000005056 -0.000073471 0.000052226 27 6 0.000012090 -0.000094335 -0.000012071 28 6 -0.000005423 -0.000127585 0.000096114 29 6 0.000013229 0.000089776 -0.000061617 30 6 -0.000022945 0.000119896 0.000084316 31 6 0.000019252 0.000225582 -0.000238034 32 1 -0.000024878 -0.000017539 0.000065718 33 1 0.000021153 0.000037536 -0.000026460 34 1 -0.000005833 -0.000003233 0.000017329 35 1 0.000004843 -0.000013047 0.000029251 36 1 0.000013962 -0.000054344 0.000013042 37 1 0.000009234 0.000029064 -0.000017111 38 1 -0.000011060 0.000047879 0.000020162 39 1 0.000009014 -0.000000471 -0.000035060 40 1 0.000007555 -0.000015543 -0.000018422 41 1 -0.000012047 -0.000009798 0.000042955 42 1 0.000007069 -0.000091018 0.000042667 43 1 -0.000015123 0.000026403 -0.000049692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430400 RMS 0.000118769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374089 RMS 0.000082867 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= -2.25D-05 DEPred=-2.58D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 2.0698D-01 8.2366D-02 Trust test= 8.72D-01 RLast= 2.75D-02 DXMaxT set to 1.23D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00842 0.00985 0.01071 0.01080 Eigenvalues --- 0.01241 0.01446 0.01492 0.01597 0.01631 Eigenvalues --- 0.01656 0.01732 0.01760 0.01931 0.01967 Eigenvalues --- 0.02020 0.02021 0.02066 0.02085 0.02093 Eigenvalues --- 0.02097 0.02129 0.02130 0.02149 0.02162 Eigenvalues --- 0.02166 0.02168 0.02226 0.02238 0.02261 Eigenvalues --- 0.02300 0.02407 0.02420 0.02450 0.02615 Eigenvalues --- 0.03333 0.04369 0.05455 0.06677 0.07260 Eigenvalues --- 0.07745 0.08128 0.09444 0.12541 0.13176 Eigenvalues --- 0.15723 0.15984 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16054 Eigenvalues --- 0.16231 0.17210 0.19253 0.21996 0.22090 Eigenvalues --- 0.22684 0.22963 0.23434 0.23498 0.23623 Eigenvalues --- 0.23685 0.23993 0.24500 0.24905 0.24972 Eigenvalues --- 0.24993 0.24999 0.25084 0.25233 0.25761 Eigenvalues --- 0.25894 0.26391 0.27253 0.31395 0.32041 Eigenvalues --- 0.33244 0.34329 0.34726 0.34998 0.35043 Eigenvalues --- 0.35231 0.35366 0.35389 0.35405 0.35539 Eigenvalues --- 0.35616 0.35851 0.35874 0.35947 0.36703 Eigenvalues --- 0.38614 0.40568 0.41132 0.41304 0.41884 Eigenvalues --- 0.42783 0.42990 0.43718 0.44781 0.44832 Eigenvalues --- 0.45731 0.45815 0.46137 0.46158 0.47508 Eigenvalues --- 0.48095 0.49013 0.50205 0.50488 0.51592 Eigenvalues --- 0.52373 0.52926 0.53447 0.54690 0.54915 Eigenvalues --- 0.58562 0.63189 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.40528255D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81526 0.02055 0.18436 -0.02016 Iteration 1 RMS(Cart)= 0.00292198 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38287 0.00011 -0.00017 0.00069 0.00053 3.38340 R2 3.21008 0.00005 -0.00017 0.00061 0.00045 3.21053 R3 2.56117 -0.00010 0.00016 -0.00053 -0.00037 2.56080 R4 2.60969 -0.00006 -0.00012 -0.00020 -0.00032 2.60936 R5 1.83164 -0.00013 -0.00013 0.00007 -0.00006 1.83158 R6 2.68196 0.00028 -0.00016 0.00088 0.00072 2.68268 R7 2.57934 0.00008 0.00004 0.00005 0.00009 2.57944 R8 2.50193 -0.00031 0.00000 -0.00038 -0.00038 2.50155 R9 2.57731 -0.00016 -0.00013 0.00007 -0.00006 2.57725 R10 2.50208 -0.00006 0.00000 -0.00010 -0.00010 2.50199 R11 2.55583 0.00013 -0.00005 0.00030 0.00025 2.55607 R12 2.73903 -0.00010 0.00013 -0.00043 -0.00030 2.73873 R13 2.54227 -0.00008 0.00002 -0.00025 -0.00024 2.54203 R14 2.54196 0.00010 0.00013 0.00003 0.00016 2.54212 R15 2.19911 0.00005 0.00002 -0.00001 0.00001 2.19912 R16 2.04367 -0.00007 -0.00005 -0.00004 -0.00009 2.04357 R17 2.04049 -0.00005 -0.00005 -0.00000 -0.00005 2.04043 R18 2.94626 -0.00002 0.00004 -0.00018 -0.00015 2.94612 R19 2.05467 -0.00008 -0.00002 -0.00011 -0.00012 2.05455 R20 2.06450 -0.00005 -0.00005 -0.00001 -0.00006 2.06444 R21 2.97348 0.00011 0.00034 -0.00012 0.00022 2.97370 R22 2.80529 0.00015 -0.00018 0.00054 0.00036 2.80565 R23 2.64863 -0.00007 -0.00002 -0.00009 -0.00012 2.64851 R24 2.64224 0.00037 -0.00003 0.00067 0.00064 2.64288 R25 2.62719 -0.00002 -0.00004 0.00004 0.00001 2.62720 R26 2.04569 0.00000 -0.00005 0.00010 0.00005 2.04574 R27 2.64403 0.00018 -0.00002 0.00043 0.00041 2.64444 R28 2.61580 -0.00013 0.00013 -0.00063 -0.00050 2.61530 R29 2.05787 -0.00003 0.00000 -0.00007 -0.00007 2.05779 R30 2.58786 -0.00019 0.00013 -0.00057 -0.00045 2.58741 R31 2.61602 0.00004 0.00014 -0.00009 0.00004 2.61606 R32 2.04854 -0.00005 0.00001 -0.00012 -0.00012 2.04842 R33 2.65490 -0.00010 0.00001 -0.00035 -0.00033 2.65456 R34 2.04225 -0.00003 -0.00001 -0.00005 -0.00006 2.04219 R35 2.78893 0.00008 0.00001 0.00015 0.00016 2.78909 R36 2.65557 0.00004 0.00003 0.00001 0.00005 2.65561 R37 2.65658 0.00011 -0.00005 0.00026 0.00020 2.65678 R38 2.62450 -0.00007 0.00005 -0.00022 -0.00016 2.62434 R39 2.04878 -0.00005 -0.00006 0.00001 -0.00005 2.04873 R40 2.65508 0.00007 -0.00002 0.00015 0.00013 2.65521 R41 2.04864 -0.00003 -0.00004 0.00002 -0.00002 2.04862 R42 2.65622 0.00003 0.00001 0.00004 0.00005 2.65627 R43 2.70803 -0.00009 -0.00000 -0.00016 -0.00016 2.70787 R44 2.62321 -0.00011 0.00004 -0.00023 -0.00019 2.62302 R45 2.04891 -0.00002 -0.00005 0.00005 0.00000 2.04892 R46 2.04715 -0.00004 -0.00001 -0.00006 -0.00007 2.04708 A1 1.55054 0.00000 0.00015 -0.00032 -0.00017 1.55038 A2 1.90632 0.00007 0.00022 -0.00013 0.00008 1.90640 A3 1.78957 -0.00021 -0.00037 0.00007 -0.00030 1.78926 A4 1.78575 -0.00030 -0.00040 -0.00007 -0.00048 1.78527 A5 1.91103 0.00015 0.00024 -0.00005 0.00019 1.91122 A6 2.11230 -0.00015 -0.00007 -0.00032 -0.00039 2.11191 A7 2.25957 0.00000 -0.00017 0.00036 0.00019 2.25976 A8 1.96448 0.00003 0.00011 -0.00013 -0.00001 1.96446 A9 2.01076 0.00031 0.00046 0.00007 0.00053 2.01128 A10 2.15054 -0.00014 -0.00022 0.00001 -0.00021 2.15033 A11 2.12185 -0.00017 -0.00023 -0.00007 -0.00030 2.12155 A12 1.92766 0.00005 0.00008 -0.00001 0.00007 1.92773 A13 2.21388 -0.00003 -0.00002 -0.00002 -0.00004 2.21384 A14 2.14164 -0.00002 -0.00005 0.00003 -0.00002 2.14162 A15 1.96901 -0.00010 0.00006 -0.00038 -0.00032 1.96869 A16 1.87557 0.00005 -0.00014 0.00052 0.00039 1.87596 A17 1.90511 0.00002 0.00000 -0.00003 -0.00003 1.90508 A18 1.91679 0.00003 0.00005 0.00010 0.00015 1.91694 A19 1.88288 0.00004 0.00014 -0.00023 -0.00009 1.88278 A20 1.91428 -0.00003 -0.00013 0.00003 -0.00010 1.91419 A21 1.83202 -0.00009 0.00005 -0.00072 -0.00068 1.83135 A22 1.95087 -0.00006 -0.00004 -0.00054 -0.00058 1.95028 A23 1.95556 0.00006 0.00042 -0.00063 -0.00020 1.95535 A24 1.93385 0.00012 -0.00021 0.00088 0.00066 1.93451 A25 1.93018 -0.00002 -0.00028 0.00073 0.00045 1.93063 A26 1.86290 -0.00001 0.00005 0.00032 0.00037 1.86327 A27 2.09778 -0.00020 -0.00021 -0.00027 -0.00048 2.09730 A28 2.12440 0.00027 0.00020 0.00035 0.00055 2.12495 A29 2.05982 -0.00007 0.00002 -0.00008 -0.00006 2.05976 A30 2.07676 0.00008 0.00005 0.00028 0.00034 2.07709 A31 2.13399 -0.00005 -0.00011 -0.00010 -0.00020 2.13379 A32 2.07105 -0.00003 0.00009 -0.00023 -0.00014 2.07091 A33 2.06405 -0.00003 -0.00002 -0.00000 -0.00002 2.06402 A34 2.08765 0.00007 0.00008 0.00010 0.00018 2.08783 A35 2.13027 -0.00004 -0.00008 -0.00008 -0.00016 2.13011 A36 2.06389 -0.00004 0.00012 -0.00065 -0.00053 2.06336 A37 2.07018 0.00002 -0.00011 0.00042 0.00031 2.07049 A38 2.14770 0.00002 -0.00001 0.00021 0.00020 2.14790 A39 2.09472 0.00014 -0.00015 0.00128 0.00113 2.09585 A40 2.05213 0.00022 0.00005 0.00078 0.00083 2.05296 A41 2.09270 -0.00016 -0.00008 -0.00008 -0.00016 2.09254 A42 2.13762 -0.00006 0.00002 -0.00073 -0.00071 2.13691 A43 2.23790 0.00017 0.00042 -0.00013 0.00029 2.23819 A44 2.03634 -0.00007 -0.00019 0.00018 -0.00001 2.03633 A45 2.00894 -0.00010 -0.00023 -0.00006 -0.00029 2.00866 A46 1.96087 -0.00004 -0.00014 0.00015 0.00001 1.96088 A47 2.19287 0.00013 0.00022 -0.00001 0.00021 2.19308 A48 2.12842 -0.00009 -0.00007 -0.00013 -0.00020 2.12823 A49 1.95150 -0.00000 -0.00001 0.00001 -0.00001 1.95149 A50 2.09906 0.00000 -0.00010 0.00016 0.00006 2.09912 A51 2.23261 -0.00000 0.00011 -0.00017 -0.00006 2.23254 A52 1.99734 0.00001 -0.00012 0.00028 0.00017 1.99750 A53 2.09721 0.00002 0.00008 -0.00016 -0.00008 2.09713 A54 2.18859 -0.00003 0.00005 -0.00012 -0.00008 2.18852 A55 2.12284 -0.00003 -0.00003 -0.00005 -0.00008 2.12275 A56 2.08380 0.00002 0.00001 0.00008 0.00008 2.08388 A57 2.07655 0.00001 0.00002 -0.00002 -0.00000 2.07655 A58 2.10724 -0.00002 -0.00001 0.00001 0.00000 2.10724 A59 2.10688 0.00002 0.00003 0.00001 0.00004 2.10692 A60 2.06906 -0.00001 -0.00002 -0.00002 -0.00004 2.06902 A61 2.09127 -0.00002 -0.00005 0.00002 -0.00003 2.09124 A62 2.09890 -0.00001 -0.00000 -0.00005 -0.00005 2.09884 A63 2.09302 0.00003 0.00005 0.00003 0.00009 2.09310 A64 2.09271 0.00005 0.00008 -0.00001 0.00007 2.09278 A65 2.09426 0.00003 -0.00003 0.00003 -0.00001 2.09425 A66 2.09622 -0.00008 -0.00004 -0.00002 -0.00006 2.09616 A67 2.09124 -0.00004 -0.00005 -0.00000 -0.00005 2.09119 A68 2.09246 0.00004 0.00007 0.00001 0.00007 2.09253 A69 2.09949 0.00000 -0.00001 -0.00001 -0.00002 2.09947 A70 2.10736 0.00001 0.00001 0.00000 0.00001 2.10737 A71 2.07901 0.00002 0.00007 -0.00006 0.00001 2.07901 A72 2.09682 -0.00003 -0.00008 0.00006 -0.00002 2.09680 A73 3.14486 -0.00031 0.00065 -0.00457 -0.00392 3.14093 A74 3.14116 0.00002 0.00016 0.00063 0.00079 3.14195 D1 -0.00425 -0.00008 -0.00128 -0.00191 -0.00319 -0.00744 D2 3.08946 -0.00006 -0.00092 -0.00182 -0.00274 3.08671 D3 -0.00137 0.00008 0.00127 0.00192 0.00319 0.00182 D4 3.13477 0.00002 0.00047 0.00043 0.00090 3.13567 D5 -2.91782 0.00001 -0.00054 0.00322 0.00268 -2.91514 D6 -0.82037 0.00008 -0.00079 0.00353 0.00274 -0.81763 D7 1.26980 0.00006 -0.00047 0.00313 0.00267 1.27247 D8 0.00331 -0.00007 -0.00052 -0.00129 -0.00182 0.00150 D9 3.13652 0.00001 0.00018 0.00012 0.00030 3.13682 D10 -0.00451 0.00003 0.00017 0.00050 0.00066 -0.00385 D11 3.13592 0.00003 0.00032 0.00043 0.00075 3.13667 D12 -0.00215 -0.00005 -0.00049 -0.00109 -0.00158 -0.00373 D13 -3.12039 -0.00004 -0.00044 -0.00051 -0.00095 -3.12134 D14 -0.00075 0.00008 0.00064 0.00150 0.00213 0.00138 D15 -3.13412 -0.00000 -0.00005 0.00011 0.00006 -3.13406 D16 0.00443 0.00002 0.00021 0.00038 0.00059 0.00502 D17 -3.13606 0.00001 0.00006 0.00044 0.00050 -3.13555 D18 3.12010 -0.00000 0.00016 -0.00028 -0.00013 3.11998 D19 -0.02039 -0.00001 0.00001 -0.00022 -0.00021 -0.02060 D20 1.79407 0.00000 -0.00002 -0.00017 -0.00019 1.79388 D21 -0.32128 -0.00001 -0.00003 -0.00042 -0.00044 -0.32173 D22 -2.39616 -0.00001 0.00020 -0.00073 -0.00053 -2.39669 D23 -1.31901 0.00002 0.00004 0.00055 0.00059 -1.31842 D24 2.84883 0.00000 0.00003 0.00030 0.00033 2.84916 D25 0.77395 0.00000 0.00026 -0.00001 0.00024 0.77420 D26 0.00894 0.00006 0.00093 0.00135 0.00228 0.01122 D27 -3.08679 0.00003 0.00058 0.00126 0.00184 -3.08495 D28 -0.01022 -0.00000 0.00005 0.00014 0.00019 -0.01004 D29 3.14081 -0.00002 -0.00033 -0.00038 -0.00071 3.14010 D30 1.12517 -0.00003 0.00065 0.00145 0.00210 1.12727 D31 -0.98354 0.00003 0.00078 0.00206 0.00285 -0.98069 D32 -3.04566 -0.00002 0.00103 0.00066 0.00169 -3.04397 D33 -3.06625 -0.00001 0.00055 0.00193 0.00248 -3.06377 D34 1.10822 0.00005 0.00069 0.00255 0.00323 1.11146 D35 -0.95390 -0.00000 0.00094 0.00114 0.00207 -0.95182 D36 -0.98054 -0.00000 0.00051 0.00189 0.00240 -0.97814 D37 -3.08925 0.00006 0.00065 0.00250 0.00315 -3.08610 D38 1.13181 0.00000 0.00090 0.00109 0.00199 1.13381 D39 -0.03948 0.00002 0.00102 -0.00367 -0.00264 -0.04212 D40 -3.12774 0.00001 0.00084 -0.00372 -0.00288 -3.13062 D41 1.99726 -0.00005 0.00092 -0.00435 -0.00343 1.99383 D42 -1.09100 -0.00006 0.00074 -0.00440 -0.00366 -1.09467 D43 -2.18332 -0.00001 0.00049 -0.00277 -0.00228 -2.18559 D44 1.01160 -0.00002 0.00031 -0.00282 -0.00251 1.00909 D45 0.12430 -0.00000 0.00062 -0.00033 0.00029 0.12458 D46 -3.01462 -0.00001 0.00059 -0.00078 -0.00019 -3.01481 D47 -1.91303 0.00008 0.00047 0.00050 0.00097 -1.91206 D48 1.23124 0.00007 0.00045 0.00005 0.00049 1.23174 D49 2.26520 -0.00005 0.00086 -0.00118 -0.00032 2.26488 D50 -0.87371 -0.00006 0.00083 -0.00163 -0.00079 -0.87450 D51 -3.10962 -0.00001 -0.00011 -0.00012 -0.00023 -3.10985 D52 -0.02531 -0.00000 0.00058 -0.00104 -0.00045 -0.02576 D53 -0.01941 0.00001 0.00007 -0.00006 0.00001 -0.01940 D54 3.06490 0.00002 0.00077 -0.00097 -0.00021 3.06469 D55 0.05090 0.00003 0.00046 0.00061 0.00108 0.05197 D56 -3.13184 -0.00000 0.00029 -0.00034 -0.00005 -3.13189 D57 -3.03848 0.00002 0.00029 0.00057 0.00086 -3.03762 D58 0.06196 -0.00001 0.00011 -0.00038 -0.00027 0.06170 D59 -3.13881 0.00001 0.00024 -0.00018 0.00006 -3.13875 D60 -0.05053 -0.00000 -0.00025 0.00030 0.00006 -0.05047 D61 0.05798 0.00000 -0.00042 0.00070 0.00028 0.05826 D62 -3.13692 -0.00001 -0.00091 0.00118 0.00027 -3.13665 D63 -3.11663 -0.00001 -0.00027 0.00032 0.00005 -3.11657 D64 0.08030 -0.00000 -0.00017 0.00051 0.00034 0.08063 D65 0.07898 0.00000 0.00023 -0.00016 0.00007 0.07905 D66 -3.00728 0.00001 0.00033 0.00002 0.00035 -3.00693 D67 -0.03638 -0.00000 -0.00004 -0.00026 -0.00030 -0.03668 D68 3.04726 -0.00002 -0.00015 -0.00045 -0.00060 3.04667 D69 3.06582 -0.00002 -0.00031 -0.00041 -0.00072 3.06511 D70 -0.03370 0.00001 -0.00013 0.00054 0.00041 -0.03329 D71 0.06658 -0.00000 0.00010 -0.00043 -0.00033 0.06625 D72 -3.12721 0.00002 0.00049 -0.00033 0.00016 -3.12705 D73 -3.07765 0.00000 0.00012 0.00002 0.00014 -3.07752 D74 0.01174 0.00003 0.00051 0.00012 0.00063 0.01237 D75 0.00686 -0.00006 -0.00106 -0.00163 -0.00269 0.00417 D76 3.13844 -0.00004 -0.00066 -0.00108 -0.00174 3.13669 D77 -3.12876 -0.00000 -0.00018 -0.00000 -0.00018 -3.12894 D78 0.00282 0.00002 0.00022 0.00055 0.00077 0.00358 D79 -3.08462 0.00001 0.00047 -0.00034 0.00013 -3.08449 D80 0.05690 0.00000 0.00040 -0.00025 0.00015 0.05705 D81 0.06752 -0.00001 0.00005 -0.00092 -0.00087 0.06664 D82 -3.07415 -0.00001 -0.00002 -0.00083 -0.00085 -3.07500 D83 -3.13932 0.00000 -0.00003 0.00008 0.00005 -3.13927 D84 0.00726 -0.00000 -0.00003 0.00002 -0.00001 0.00725 D85 0.00234 0.00000 0.00004 -0.00001 0.00003 0.00237 D86 -3.13426 -0.00000 0.00004 -0.00007 -0.00003 -3.13429 D87 3.13950 0.00000 0.00003 -0.00004 -0.00001 3.13949 D88 -0.00105 0.00000 0.00007 -0.00007 0.00000 -0.00105 D89 -0.00216 -0.00000 -0.00003 0.00004 0.00001 -0.00215 D90 3.14047 0.00000 0.00000 0.00002 0.00002 3.14049 D91 -0.00085 -0.00000 -0.00002 -0.00000 -0.00002 -0.00087 D92 -3.14073 -0.00000 -0.00001 -0.00003 -0.00004 -3.14077 D93 3.13587 0.00000 -0.00002 0.00005 0.00004 3.13590 D94 -0.00402 0.00000 -0.00001 0.00002 0.00001 -0.00400 D95 -0.00087 -0.00000 -0.00001 -0.00001 -0.00003 -0.00089 D96 3.14136 -0.00000 0.00001 -0.00006 -0.00005 3.14131 D97 3.13902 -0.00000 -0.00002 0.00001 -0.00000 3.13902 D98 -0.00193 -0.00000 0.00000 -0.00003 -0.00003 -0.00197 D99 0.00105 0.00000 0.00002 0.00004 0.00006 0.00111 D100 -3.14108 0.00000 0.00001 -0.00001 -0.00000 -3.14108 D101 -3.14118 0.00000 0.00000 0.00009 0.00009 -3.14109 D102 -0.00012 0.00000 -0.00001 0.00004 0.00003 -0.00009 D103 0.00048 -0.00000 0.00000 -0.00006 -0.00006 0.00042 D104 3.14103 -0.00000 -0.00003 -0.00004 -0.00007 3.14096 D105 -3.14058 0.00000 0.00001 -0.00000 0.00001 -3.14057 D106 -0.00003 -0.00000 -0.00002 0.00002 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000374 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 0.011924 0.000006 NO RMS Displacement 0.002922 0.000004 NO Predicted change in Energy=-3.699372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174170 5.329232 7.729778 2 9 0 -0.348733 7.446840 1.377754 3 9 0 2.910621 10.178358 4.809933 4 8 0 2.678702 5.922442 5.014226 5 1 0 1.729007 5.731981 4.979401 6 7 0 5.245943 6.053918 1.651648 7 7 0 4.963682 8.132480 2.521797 8 7 0 4.759184 7.179831 3.476075 9 7 0 1.859003 7.715475 8.756107 10 7 0 -0.059637 9.162139 15.995102 11 6 0 5.251860 7.404513 1.454101 12 6 0 4.929222 5.952760 2.932978 13 6 0 4.386739 7.545434 4.828114 14 6 0 2.870743 7.325202 5.117586 15 6 0 1.983274 8.112797 4.083975 16 6 0 1.175115 7.416418 3.175001 17 6 0 0.429989 8.135301 2.247209 18 6 0 0.415392 9.534501 2.230444 19 6 0 1.244392 10.208232 3.110320 20 6 0 2.018511 9.508168 3.996523 21 6 0 2.515864 7.838183 6.464883 22 6 0 2.176270 7.114582 7.595163 23 6 0 1.752458 5.488028 9.367868 24 6 0 1.628738 6.835024 9.746781 25 6 0 1.268472 7.313988 11.095539 26 6 0 1.087643 6.425421 12.169124 27 6 0 0.746029 6.896110 13.430214 28 6 0 0.579377 8.275457 13.639655 29 6 0 0.759940 9.173131 12.573166 30 6 0 1.101061 8.692287 11.316550 31 6 0 0.226567 8.765143 14.939291 32 1 0 5.479498 7.862686 0.501363 33 1 0 4.812252 5.042013 3.501063 34 1 0 1.149970 6.334889 3.135063 35 1 0 -0.282837 10.041095 1.565897 36 1 0 2.517568 8.914721 6.591664 37 1 0 1.606055 4.609761 9.980307 38 1 0 1.216260 5.357711 12.031966 39 1 0 0.609189 6.203716 14.253076 40 1 0 0.631752 10.237512 12.735153 41 1 0 1.240910 9.379378 10.490827 42 1 0 4.639781 8.593975 4.964431 43 1 0 4.955004 6.935167 5.533879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155243 0.000000 3 F 5.708054 5.464836 0.000000 4 O 2.825008 4.971225 4.267124 0.000000 5 H 2.815129 4.497733 4.603824 0.969231 0.000000 6 N 6.848695 5.771970 5.695569 4.232604 4.852465 7 N 6.539315 5.477289 3.692728 4.039505 4.718615 8 N 5.310461 5.528567 3.766633 2.876689 3.679433 9 N 2.616647 7.706254 4.769065 4.229485 4.267863 10 N 9.380653 14.720486 11.617364 11.771736 11.675226 11 C 7.291302 5.601273 4.943403 4.635964 5.256956 12 C 5.566722 5.701561 5.045135 3.065510 3.804992 13 C 4.269270 5.859983 3.018534 2.363500 3.221031 14 C 3.360455 4.936210 2.869973 1.419612 1.964945 15 C 4.590921 3.633921 2.377715 2.479243 2.556310 16 C 5.108859 2.356509 3.648739 2.806330 2.529818 17 C 6.401152 1.355116 4.110373 4.196408 3.863712 18 C 7.142846 2.381028 3.646159 5.091069 4.872525 19 C 6.782957 3.628377 2.380314 4.904090 4.874949 20 C 5.605794 4.087893 1.380815 3.785367 3.912729 21 C 2.830468 5.851320 2.893288 2.408523 2.694789 22 C 1.790419 6.718796 4.205176 2.887018 2.992297 23 C 1.698939 8.490810 6.641936 4.472229 4.395305 24 C 2.575502 8.621214 6.098654 4.932779 4.894351 25 C 4.010972 9.852327 7.100008 6.395898 6.334192 26 C 4.699996 10.934356 8.459639 7.346905 7.251505 27 C 6.081913 12.114603 9.474590 8.689770 8.587065 28 C 6.793398 12.324862 9.328437 9.183783 9.098952 29 C 6.343029 11.381849 8.118109 8.449035 8.393204 30 C 5.032557 10.120904 6.915127 7.062596 7.022619 31 C 8.220445 13.637602 10.573799 10.611354 10.519354 32 H 8.342275 5.908406 5.524965 5.654638 6.217628 33 H 4.992395 6.076791 5.631286 2.759865 3.488257 34 H 4.813702 2.563334 4.547234 2.457314 2.024935 35 H 8.138302 2.601903 4.554204 6.133921 5.853886 36 H 3.777428 6.128231 2.219422 3.386445 3.653909 37 H 2.430077 9.266830 7.709990 5.247444 5.126750 38 H 4.407633 10.969316 8.846879 7.190711 7.081078 39 H 6.765154 12.970617 10.500825 9.471977 9.352945 40 H 7.178025 11.736256 8.246566 9.078686 9.036341 41 H 4.989795 9.450384 5.974852 6.634064 6.627032 42 H 4.938110 6.250235 2.350348 3.314422 4.082136 43 H 3.890249 6.757574 3.901524 2.545034 3.487428 6 7 8 9 10 6 N 0.000000 7 N 2.270959 0.000000 8 N 2.198443 1.363820 0.000000 9 N 8.043971 6.977072 6.047867 0.000000 10 N 15.605925 14.416098 13.560111 7.627390 0.000000 11 C 1.364979 1.323994 2.093225 8.057758 15.580179 12 C 1.323764 2.218431 1.352617 6.814854 14.346007 13 C 3.612865 2.448792 1.449272 4.674129 12.127886 14 C 4.389814 3.430774 2.506372 3.796678 11.414106 15 C 4.560725 3.365059 2.990927 4.690642 12.130522 16 C 4.555068 3.910583 3.604464 5.630797 12.997198 17 C 5.280176 4.542002 4.600539 6.677132 13.794880 18 C 5.981946 4.768384 5.095546 6.926553 13.777885 19 C 5.949660 4.299793 4.653896 6.202135 12.992783 20 C 5.276988 3.569505 3.633635 5.088499 12.182132 21 C 5.814135 4.650414 3.794586 2.386677 9.960479 22 C 6.772981 5.877485 4.862365 1.345184 8.930327 23 C 8.489093 8.010853 6.827577 2.312385 7.791214 24 C 8.900869 8.062607 7.017146 1.345233 6.878051 25 C 10.324492 9.371956 8.382082 2.445989 5.402338 26 C 11.315775 10.536064 9.466702 3.729333 4.841899 27 C 12.636975 11.760560 10.736423 4.874151 3.516054 28 C 13.054670 11.951960 11.043982 5.079377 2.596666 29 C 12.212013 10.944606 10.135297 4.231151 3.518732 30 C 10.842110 9.621896 8.783076 2.843326 4.843226 31 C 14.460509 13.305438 12.428320 6.480619 1.163725 32 H 2.156234 2.102619 3.135929 9.015012 16.505349 33 H 2.152295 3.245439 2.138622 6.594283 14.028962 34 H 4.365371 4.260497 3.722451 5.831370 13.222598 35 H 6.817062 5.664143 6.103899 7.854623 14.457674 36 H 6.327083 4.812400 4.212075 2.560607 9.753351 37 H 9.203311 8.905761 7.671540 3.347852 7.725052 38 H 11.156794 10.591781 9.437992 4.086983 5.639861 39 H 13.428251 12.661147 11.589608 5.836448 3.497749 40 H 12.713666 11.292006 10.588467 4.868226 3.501674 41 H 10.258170 8.883649 8.150030 2.481908 5.660006 42 H 4.218277 2.506861 2.056517 4.783439 12.003459 43 H 3.991611 3.241338 2.081529 4.536171 11.812841 11 12 13 14 15 11 C 0.000000 12 C 2.097322 0.000000 13 C 3.486009 2.534254 0.000000 14 C 4.370027 3.300522 1.559019 0.000000 15 C 4.254593 3.830035 2.579204 1.573614 0.000000 16 C 4.425097 4.036605 3.614410 2.580138 1.401534 17 C 4.941003 5.047461 4.760766 3.853908 2.405599 18 C 5.341439 5.804918 5.145471 4.386951 2.813373 19 C 5.163691 5.631914 4.462696 3.871175 2.425860 20 C 4.619938 4.716385 3.186279 2.597773 1.398552 21 C 5.725529 4.674770 2.502976 1.484688 2.455156 22 C 6.874298 5.537558 3.567684 2.581674 3.655424 23 C 8.862642 7.191357 5.637528 4.763471 5.904423 24 C 9.067518 7.622303 5.683708 4.817914 5.815993 25 C 10.432301 9.048836 7.004125 6.188968 7.093030 26 C 11.537376 10.014366 8.125816 7.328931 8.307769 27 C 12.805791 11.339355 9.363360 8.590594 9.505961 28 C 13.079694 11.787664 9.626640 8.875754 9.659628 29 C 12.121838 10.985760 8.705682 7.965927 8.642177 30 C 10.777541 9.614785 7.362794 6.589980 7.309189 31 C 14.455284 13.197576 11.001391 10.272827 11.015873 32 H 1.081411 3.140600 4.473873 5.329541 5.012110 33 H 3.156693 1.079751 2.865178 3.405225 4.215758 34 H 4.560179 3.803894 3.848184 2.805740 2.180776 35 H 6.131634 6.763796 6.218949 5.471347 3.897987 36 H 6.012623 5.289166 2.911848 2.196408 2.686458 37 H 9.684975 7.906449 6.549464 5.711315 6.868791 38 H 11.505073 9.845392 8.169061 7.376787 8.446856 39 H 13.667849 12.119005 10.242070 9.477845 10.437592 40 H 12.515328 11.528659 9.157973 8.457065 9.010211 41 H 10.082174 9.081103 6.732452 5.978939 6.572905 42 H 3.756579 3.344637 1.087221 2.182369 2.839677 43 H 4.117402 2.780373 1.092453 2.160919 3.510016 16 17 18 19 20 16 C 0.000000 17 C 1.390253 0.000000 18 C 2.440418 1.399376 0.000000 19 C 2.793422 2.388567 1.383956 0.000000 20 C 2.400340 2.732813 2.385313 1.369199 0.000000 21 C 3.577543 4.714651 5.021947 4.299635 3.021425 22 C 4.542163 5.717690 6.143037 5.527466 4.324853 23 C 6.511805 7.711080 8.312911 7.854639 6.714436 24 C 6.613024 7.705278 8.078038 7.454453 6.353195 25 C 7.921751 8.925837 9.178689 8.493583 7.468133 26 C 9.048976 10.089628 10.435308 9.818154 8.784147 27 C 10.277365 11.255891 11.511093 10.849826 9.870997 28 C 10.516741 11.394288 11.479642 10.725892 9.827547 29 C 9.569948 10.383224 10.354766 9.531609 8.674967 30 C 8.241246 9.111175 9.150780 8.346306 7.422275 31 C 11.879281 12.709328 12.733513 11.960059 11.113384 32 H 5.086768 5.349751 5.606233 5.499488 5.186732 33 H 4.355786 5.508612 6.413212 6.290637 5.291220 34 H 1.082558 2.132637 3.405210 3.874572 3.400908 35 H 3.406430 2.145776 1.088937 2.178441 3.389418 36 H 3.964931 4.882599 4.880933 3.926054 2.708504 37 H 7.373956 8.579824 9.259110 8.869633 7.744042 38 H 9.093173 10.201701 10.684418 10.155004 9.079551 39 H 11.158614 12.161578 12.476993 11.857514 10.867496 40 H 9.982500 10.698456 10.530429 9.644355 8.877989 41 H 7.574882 8.376309 8.302979 7.426903 6.541959 42 H 4.073402 5.031503 5.119055 4.191923 2.940008 43 H 4.481458 5.719989 6.186864 5.509558 4.196044 21 22 23 24 25 21 C 0.000000 22 C 1.384361 0.000000 23 C 3.812261 2.442903 0.000000 24 C 3.544598 2.237723 1.404735 0.000000 25 C 4.824287 3.621669 2.559926 1.475922 0.000000 26 C 6.047650 4.751964 3.027825 2.515612 1.405288 27 C 7.248148 6.011750 4.415683 3.788216 2.428637 28 C 7.444364 6.358741 5.233933 4.281410 2.805673 29 C 6.494342 5.569930 4.983875 3.769616 2.428661 30 C 5.125410 4.182576 3.806436 2.488381 1.405909 31 C 8.826988 7.775725 6.641429 5.714333 4.238613 32 H 6.659376 7.860851 9.906802 10.067879 11.413605 33 H 4.677199 5.292032 6.631792 7.235928 8.683105 34 H 3.900418 4.642597 6.318862 6.647869 8.021337 35 H 6.056865 7.138889 9.259783 8.992212 10.032833 36 H 1.083979 2.089018 4.476039 3.882000 4.940393 37 H 4.858875 3.505451 1.080680 2.237598 2.944580 38 H 6.231703 4.867590 2.720645 2.752210 2.169480 39 H 8.183083 6.900234 5.067991 4.663124 3.411363 40 H 6.973015 6.209486 5.928928 4.636946 3.411853 41 H 4.495443 3.793292 4.082319 2.679133 2.152272 42 H 2.708062 3.895926 6.113411 5.918712 7.112986 43 H 2.762537 3.464455 5.200959 5.368670 6.683269 26 27 28 29 30 26 C 0.000000 27 C 1.388739 0.000000 28 C 2.417319 1.405075 0.000000 29 C 2.796525 2.433012 1.405639 0.000000 30 C 2.421930 2.796404 2.417173 1.388041 0.000000 31 C 3.726872 2.457730 1.432941 2.459571 3.727506 32 H 12.549532 13.801999 14.028410 13.027659 11.697316 33 H 9.535293 10.888521 11.452662 10.760596 9.390382 34 H 9.034729 10.318346 10.697562 9.863342 8.514484 35 H 11.286263 12.317122 12.232601 11.090568 9.940305 36 H 6.272907 7.347034 7.337536 6.239743 4.937663 37 H 2.890725 4.227161 5.280362 5.316312 4.325226 38 H 1.084140 2.131405 3.391686 3.880536 3.412402 39 H 2.149635 1.084084 2.160853 3.415004 3.880479 40 H 3.880756 3.414841 2.161141 1.084242 2.149513 41 H 3.400888 3.879630 3.401675 2.147093 1.083269 42 H 8.320331 9.471722 9.583728 8.560457 7.271974 43 H 7.696934 8.948134 9.308389 8.494622 7.167958 31 32 33 34 35 31 C 0.000000 32 H 15.390304 0.000000 33 H 12.873355 4.171283 0.000000 34 H 12.087125 5.292953 3.900999 0.000000 35 H 13.443779 6.251656 7.395648 4.272140 0.000000 36 H 8.657594 6.853581 5.460335 4.524815 5.862535 37 H 6.615263 10.744090 7.242041 7.073998 10.191643 38 H 4.587224 12.546111 9.263214 8.950650 11.563735 39 H 2.679217 14.682701 11.602633 11.131930 13.284792 40 H 2.681468 13.371838 11.390268 10.375969 11.208359 41 H 4.603804 10.956978 8.967944 7.961434 9.078217 42 H 10.908876 4.599879 3.845468 4.541898 6.154376 43 H 10.684975 5.144084 2.781502 4.537944 7.268194 36 37 38 39 40 36 H 0.000000 37 H 5.553958 0.000000 38 H 6.628922 2.218259 0.000000 39 H 8.347976 4.668082 2.453078 0.000000 40 H 6.561138 6.341138 4.964734 4.310002 0.000000 41 H 4.129071 4.810739 4.306916 4.963711 2.478804 42 H 2.693427 7.087769 8.493759 10.403746 8.896607 43 H 3.313403 6.032719 7.661051 9.769623 9.025206 41 42 43 41 H 0.000000 42 H 6.535306 0.000000 43 H 6.658828 1.781932 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3100334 0.0577905 0.0546184 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4368319628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000103 0.000198 -0.000205 Rot= 1.000000 -0.000007 0.000008 -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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1958. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2856 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2573 1776. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -1754.74633996 A.U. after 9 cycles NFock= 9 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 0.000099395 0.000001384 0.000080258 2 9 -0.000007165 -0.000026518 0.000004914 3 9 0.000014696 -0.000043062 -0.000045776 4 8 -0.000139305 -0.000140608 0.000087804 5 1 0.000110231 0.000010048 -0.000039995 6 7 0.000098456 -0.000091450 -0.000004360 7 7 0.000124811 0.000072056 0.000039053 8 7 -0.000016791 0.000001238 -0.000088581 9 7 0.000028980 0.000001852 -0.000052871 10 7 -0.000028040 0.000023927 0.000033415 11 6 -0.000171515 -0.000004841 0.000077020 12 6 -0.000010248 0.000002687 -0.000054276 13 6 -0.000050491 0.000003621 0.000012885 14 6 -0.000025691 0.000145757 -0.000025826 15 6 0.000010811 -0.000058533 0.000046509 16 6 0.000027471 0.000054612 -0.000014202 17 6 -0.000009365 -0.000049249 -0.000063344 18 6 0.000003035 0.000053788 0.000011876 19 6 0.000017753 0.000002692 0.000048527 20 6 -0.000011558 0.000071891 -0.000010413 21 6 0.000019769 -0.000071839 -0.000001833 22 6 -0.000056749 0.000031202 -0.000045877 23 6 -0.000105070 0.000003571 -0.000055137 24 6 0.000060045 -0.000035863 0.000057368 25 6 -0.000002449 0.000013031 0.000019247 26 6 0.000007364 -0.000045837 -0.000016025 27 6 -0.000011601 -0.000021875 0.000059966 28 6 -0.000015427 0.000001606 -0.000003013 29 6 -0.000008090 0.000052101 -0.000004612 30 6 0.000009063 0.000000656 -0.000002713 31 6 0.000055806 -0.000047071 -0.000052384 32 1 -0.000006900 -0.000008862 0.000021358 33 1 0.000008044 0.000030146 0.000000240 34 1 -0.000016750 0.000021504 0.000008932 35 1 -0.000005615 -0.000014547 0.000006250 36 1 -0.000001100 -0.000004155 -0.000006852 37 1 0.000000884 0.000006527 -0.000017999 38 1 -0.000009298 0.000032420 0.000013535 39 1 0.000004189 0.000007624 -0.000020014 40 1 0.000006068 -0.000018962 -0.000010053 41 1 -0.000003216 -0.000001196 0.000015252 42 1 0.000024995 0.000000635 0.000003906 43 1 -0.000019433 0.000037894 -0.000012159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171515 RMS 0.000047283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129674 RMS 0.000027092 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= -2.90D-06 DEPred=-3.70D-06 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 2.0698D-01 4.5163D-02 Trust test= 7.84D-01 RLast= 1.51D-02 DXMaxT set to 1.23D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00795 0.00977 0.01071 0.01084 Eigenvalues --- 0.01170 0.01456 0.01491 0.01598 0.01637 Eigenvalues --- 0.01712 0.01733 0.01761 0.01949 0.01997 Eigenvalues --- 0.02020 0.02021 0.02068 0.02085 0.02093 Eigenvalues --- 0.02116 0.02129 0.02130 0.02158 0.02162 Eigenvalues --- 0.02166 0.02191 0.02239 0.02254 0.02263 Eigenvalues --- 0.02305 0.02406 0.02446 0.02450 0.03305 Eigenvalues --- 0.03764 0.04374 0.05464 0.06835 0.07277 Eigenvalues --- 0.07689 0.08128 0.09461 0.12205 0.13069 Eigenvalues --- 0.15798 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16025 0.16051 Eigenvalues --- 0.16151 0.17313 0.19920 0.21851 0.22050 Eigenvalues --- 0.22701 0.22973 0.23383 0.23538 0.23651 Eigenvalues --- 0.23687 0.24009 0.24455 0.24877 0.24981 Eigenvalues --- 0.24998 0.25003 0.25057 0.25243 0.25764 Eigenvalues --- 0.25837 0.26561 0.27313 0.30877 0.32490 Eigenvalues --- 0.33345 0.34354 0.34808 0.34994 0.35010 Eigenvalues --- 0.35250 0.35355 0.35391 0.35407 0.35536 Eigenvalues --- 0.35625 0.35829 0.35875 0.35948 0.36715 Eigenvalues --- 0.38381 0.40093 0.40574 0.41137 0.41886 Eigenvalues --- 0.42752 0.43158 0.43729 0.44798 0.44822 Eigenvalues --- 0.45711 0.45834 0.46099 0.46156 0.47531 Eigenvalues --- 0.48085 0.48958 0.50419 0.50496 0.51328 Eigenvalues --- 0.52376 0.53008 0.53071 0.54530 0.54925 Eigenvalues --- 0.58509 0.62416 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.66172184D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95574 0.15787 -0.03591 -0.08184 0.00414 Iteration 1 RMS(Cart)= 0.00095154 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38340 0.00000 0.00007 0.00011 0.00018 3.38358 R2 3.21053 -0.00004 0.00007 -0.00003 0.00004 3.21057 R3 2.56080 0.00001 -0.00007 -0.00002 -0.00009 2.56070 R4 2.60936 -0.00004 0.00008 -0.00019 -0.00011 2.60925 R5 1.83158 -0.00011 0.00007 -0.00024 -0.00016 1.83142 R6 2.68268 0.00013 0.00005 0.00042 0.00047 2.68315 R7 2.57944 0.00004 -0.00002 0.00010 0.00008 2.57951 R8 2.50155 -0.00005 0.00001 -0.00017 -0.00016 2.50139 R9 2.57725 -0.00005 0.00007 -0.00014 -0.00007 2.57718 R10 2.50199 -0.00002 0.00000 -0.00005 -0.00005 2.50194 R11 2.55607 0.00001 0.00002 0.00006 0.00009 2.55616 R12 2.73873 0.00001 -0.00006 -0.00002 -0.00007 2.73866 R13 2.54203 -0.00001 0.00000 -0.00006 -0.00006 2.54197 R14 2.54212 0.00006 -0.00008 0.00018 0.00010 2.54222 R15 2.19912 0.00005 -0.00001 0.00004 0.00003 2.19915 R16 2.04357 -0.00002 0.00003 -0.00010 -0.00007 2.04350 R17 2.04043 -0.00003 0.00003 -0.00009 -0.00007 2.04037 R18 2.94612 -0.00001 -0.00002 -0.00006 -0.00007 2.94604 R19 2.05455 0.00001 0.00002 -0.00004 -0.00002 2.05453 R20 2.06444 -0.00004 0.00003 -0.00013 -0.00010 2.06434 R21 2.97370 -0.00001 -0.00020 0.00010 -0.00010 2.97360 R22 2.80565 -0.00004 0.00009 -0.00004 0.00004 2.80569 R23 2.64851 -0.00001 0.00002 -0.00007 -0.00005 2.64846 R24 2.64288 0.00002 -0.00002 0.00017 0.00015 2.64303 R25 2.62720 0.00000 0.00002 -0.00001 0.00001 2.62721 R26 2.04574 -0.00002 0.00002 -0.00006 -0.00003 2.04571 R27 2.64444 0.00005 -0.00001 0.00022 0.00021 2.64464 R28 2.61530 0.00003 -0.00004 -0.00004 -0.00008 2.61521 R29 2.05779 -0.00001 0.00000 -0.00004 -0.00004 2.05776 R30 2.58741 -0.00003 -0.00005 -0.00013 -0.00017 2.58724 R31 2.61606 -0.00001 -0.00007 0.00005 -0.00002 2.61604 R32 2.04842 -0.00000 0.00000 -0.00002 -0.00001 2.04841 R33 2.65456 -0.00001 0.00001 -0.00011 -0.00010 2.65446 R34 2.04219 -0.00002 0.00001 -0.00006 -0.00005 2.04214 R35 2.78909 0.00003 -0.00001 0.00012 0.00011 2.78920 R36 2.65561 0.00002 -0.00002 0.00007 0.00005 2.65566 R37 2.65678 0.00001 0.00002 0.00006 0.00007 2.65686 R38 2.62434 0.00001 -0.00002 -0.00001 -0.00003 2.62431 R39 2.04873 -0.00004 0.00004 -0.00012 -0.00008 2.04864 R40 2.65521 0.00000 0.00000 0.00004 0.00004 2.65525 R41 2.04862 -0.00002 0.00002 -0.00007 -0.00005 2.04857 R42 2.65627 0.00002 -0.00001 0.00005 0.00005 2.65632 R43 2.70787 -0.00003 0.00001 -0.00012 -0.00010 2.70776 R44 2.62302 -0.00001 -0.00001 -0.00007 -0.00008 2.62294 R45 2.04892 -0.00002 0.00002 -0.00006 -0.00004 2.04888 R46 2.04708 -0.00001 0.00001 -0.00006 -0.00005 2.04703 A1 1.55038 0.00002 -0.00007 0.00007 0.00000 1.55038 A2 1.90640 0.00003 -0.00013 0.00028 0.00015 1.90655 A3 1.78926 -0.00008 0.00020 -0.00048 -0.00028 1.78898 A4 1.78527 -0.00008 0.00022 -0.00055 -0.00033 1.78495 A5 1.91122 0.00004 -0.00013 0.00027 0.00014 1.91136 A6 2.11191 -0.00003 0.00005 -0.00022 -0.00017 2.11174 A7 2.25976 -0.00001 0.00008 -0.00005 0.00003 2.25979 A8 1.96446 0.00002 -0.00005 0.00012 0.00007 1.96453 A9 2.01128 0.00009 -0.00025 0.00063 0.00038 2.01167 A10 2.15033 -0.00004 0.00012 -0.00030 -0.00018 2.15015 A11 2.12155 -0.00005 0.00013 -0.00034 -0.00021 2.12134 A12 1.92773 0.00003 -0.00004 0.00013 0.00009 1.92781 A13 2.21384 0.00000 0.00001 0.00002 0.00002 2.21387 A14 2.14162 -0.00003 0.00003 -0.00014 -0.00011 2.14151 A15 1.96869 0.00003 -0.00002 0.00004 0.00002 1.96871 A16 1.87596 -0.00002 0.00005 0.00002 0.00006 1.87602 A17 1.90508 -0.00000 0.00001 0.00004 0.00005 1.90513 A18 1.91694 0.00001 -0.00004 0.00014 0.00010 1.91705 A19 1.88278 -0.00001 -0.00007 -0.00001 -0.00008 1.88271 A20 1.91419 -0.00001 0.00007 -0.00024 -0.00017 1.91402 A21 1.83135 0.00003 0.00001 0.00001 0.00002 1.83136 A22 1.95028 0.00003 0.00004 0.00022 0.00026 1.95055 A23 1.95535 -0.00004 -0.00019 0.00007 -0.00012 1.95524 A24 1.93451 -0.00004 0.00007 -0.00002 0.00005 1.93456 A25 1.93063 -0.00001 0.00012 -0.00026 -0.00014 1.93049 A26 1.86327 0.00003 -0.00005 -0.00003 -0.00008 1.86319 A27 2.09730 0.00006 0.00015 0.00012 0.00027 2.09757 A28 2.12495 -0.00004 -0.00015 -0.00004 -0.00018 2.12477 A29 2.05976 -0.00002 -0.00001 -0.00008 -0.00009 2.05968 A30 2.07709 0.00004 -0.00004 0.00021 0.00017 2.07726 A31 2.13379 -0.00001 0.00007 -0.00009 -0.00003 2.13376 A32 2.07091 -0.00002 -0.00004 -0.00008 -0.00013 2.07078 A33 2.06402 -0.00001 0.00001 -0.00007 -0.00006 2.06397 A34 2.08783 0.00005 -0.00005 0.00022 0.00017 2.08800 A35 2.13011 -0.00004 0.00005 -0.00019 -0.00014 2.12998 A36 2.06336 0.00000 -0.00004 -0.00007 -0.00011 2.06325 A37 2.07049 -0.00002 0.00005 -0.00004 0.00001 2.07050 A38 2.14790 0.00001 -0.00000 0.00010 0.00010 2.14800 A39 2.09585 -0.00001 0.00003 0.00020 0.00023 2.09608 A40 2.05296 -0.00004 -0.00007 0.00003 -0.00004 2.05292 A41 2.09254 0.00002 0.00006 0.00006 0.00012 2.09266 A42 2.13691 0.00002 0.00002 -0.00012 -0.00010 2.13681 A43 2.23819 0.00001 -0.00021 0.00043 0.00022 2.23841 A44 2.03633 -0.00001 0.00009 -0.00023 -0.00015 2.03619 A45 2.00866 -0.00000 0.00013 -0.00020 -0.00007 2.00858 A46 1.96088 -0.00002 0.00006 -0.00014 -0.00007 1.96081 A47 2.19308 0.00001 -0.00011 0.00023 0.00012 2.19320 A48 2.12823 0.00001 0.00004 -0.00011 -0.00007 2.12815 A49 1.95149 0.00001 0.00000 0.00003 0.00003 1.95152 A50 2.09912 -0.00002 0.00006 -0.00008 -0.00002 2.09909 A51 2.23254 0.00000 -0.00006 0.00006 0.00000 2.23255 A52 1.99750 -0.00003 0.00005 -0.00007 -0.00002 1.99748 A53 2.09713 0.00002 -0.00004 0.00008 0.00004 2.09717 A54 2.18852 0.00000 -0.00002 -0.00001 -0.00003 2.18849 A55 2.12275 0.00000 0.00002 -0.00004 -0.00002 2.12273 A56 2.08388 -0.00000 -0.00001 0.00002 0.00001 2.08389 A57 2.07655 0.00000 -0.00002 0.00002 0.00001 2.07656 A58 2.10724 -0.00000 0.00001 -0.00001 0.00000 2.10725 A59 2.10692 0.00001 -0.00002 0.00008 0.00006 2.10698 A60 2.06902 -0.00001 0.00001 -0.00007 -0.00006 2.06895 A61 2.09124 -0.00002 0.00003 -0.00008 -0.00006 2.09118 A62 2.09884 0.00000 0.00001 -0.00003 -0.00002 2.09882 A63 2.09310 0.00002 -0.00004 0.00011 0.00008 2.09318 A64 2.09278 0.00002 -0.00005 0.00013 0.00008 2.09286 A65 2.09425 -0.00002 0.00001 -0.00007 -0.00006 2.09419 A66 2.09616 -0.00001 0.00004 -0.00006 -0.00002 2.09613 A67 2.09119 -0.00001 0.00003 -0.00009 -0.00006 2.09113 A68 2.09253 0.00001 -0.00004 0.00012 0.00008 2.09261 A69 2.09947 -0.00000 0.00001 -0.00003 -0.00002 2.09944 A70 2.10737 0.00001 -0.00001 0.00002 0.00002 2.10739 A71 2.07901 0.00001 -0.00004 0.00007 0.00003 2.07905 A72 2.09680 -0.00001 0.00005 -0.00010 -0.00005 2.09675 A73 3.14093 0.00002 0.00060 -0.00010 0.00049 3.14143 A74 3.14195 -0.00003 -0.00009 -0.00119 -0.00128 3.14067 D1 -0.00744 0.00006 0.00070 0.00102 0.00172 -0.00572 D2 3.08671 0.00004 0.00053 0.00064 0.00117 3.08788 D3 0.00182 -0.00006 -0.00069 -0.00116 -0.00185 -0.00003 D4 3.13567 -0.00001 -0.00025 -0.00025 -0.00050 3.13517 D5 -2.91514 0.00002 0.00021 0.00199 0.00220 -2.91294 D6 -0.81763 0.00001 0.00033 0.00208 0.00242 -0.81521 D7 1.27247 0.00004 0.00017 0.00225 0.00242 1.27488 D8 0.00150 0.00007 0.00030 0.00115 0.00145 0.00294 D9 3.13682 -0.00000 -0.00010 0.00005 -0.00005 3.13678 D10 -0.00385 -0.00003 -0.00010 -0.00055 -0.00065 -0.00450 D11 3.13667 -0.00002 -0.00019 -0.00008 -0.00027 3.13641 D12 -0.00373 0.00005 0.00028 0.00080 0.00108 -0.00265 D13 -3.12134 0.00004 0.00024 0.00063 0.00087 -3.12047 D14 0.00138 -0.00007 -0.00036 -0.00122 -0.00159 -0.00021 D15 -3.13406 -0.00000 0.00003 -0.00015 -0.00012 -3.13418 D16 0.00502 -0.00001 -0.00012 -0.00015 -0.00027 0.00475 D17 -3.13555 -0.00002 -0.00003 -0.00060 -0.00063 -3.13618 D18 3.11998 0.00000 -0.00007 0.00004 -0.00003 3.11994 D19 -0.02060 -0.00001 0.00001 -0.00041 -0.00040 -0.02100 D20 1.79388 0.00001 -0.00001 -0.00002 -0.00003 1.79385 D21 -0.32173 -0.00001 0.00002 -0.00023 -0.00021 -0.32194 D22 -2.39669 0.00001 -0.00010 0.00002 -0.00008 -2.39677 D23 -1.31842 -0.00000 -0.00005 -0.00024 -0.00029 -1.31871 D24 2.84916 -0.00002 -0.00002 -0.00045 -0.00047 2.84869 D25 0.77420 -0.00000 -0.00014 -0.00020 -0.00034 0.77386 D26 0.01122 -0.00004 -0.00051 -0.00059 -0.00109 0.01013 D27 -3.08495 -0.00002 -0.00034 -0.00023 -0.00057 -3.08552 D28 -0.01004 -0.00001 -0.00002 -0.00032 -0.00034 -0.01038 D29 3.14010 0.00001 0.00018 0.00004 0.00021 3.14032 D30 1.12727 0.00002 -0.00038 0.00039 0.00001 1.12728 D31 -0.98069 -0.00001 -0.00048 0.00014 -0.00035 -0.98104 D32 -3.04397 -0.00001 -0.00054 0.00035 -0.00019 -3.04416 D33 -3.06377 0.00003 -0.00036 0.00054 0.00017 -3.06359 D34 1.11146 -0.00001 -0.00046 0.00028 -0.00018 1.11128 D35 -0.95182 -0.00001 -0.00052 0.00049 -0.00003 -0.95185 D36 -0.97814 0.00001 -0.00034 0.00032 -0.00001 -0.97815 D37 -3.08610 -0.00002 -0.00043 0.00007 -0.00037 -3.08647 D38 1.13381 -0.00002 -0.00049 0.00028 -0.00021 1.13359 D39 -0.04212 -0.00000 -0.00039 0.00038 -0.00002 -0.04214 D40 -3.13062 0.00001 -0.00028 0.00034 0.00005 -3.13057 D41 1.99383 0.00003 -0.00031 0.00051 0.00021 1.99404 D42 -1.09467 0.00004 -0.00019 0.00047 0.00028 -1.09439 D43 -2.18559 0.00001 -0.00015 0.00017 0.00002 -2.18558 D44 1.00909 0.00002 -0.00004 0.00013 0.00009 1.00918 D45 0.12458 -0.00000 -0.00031 0.00085 0.00054 0.12512 D46 -3.01481 0.00000 -0.00026 0.00074 0.00048 -3.01433 D47 -1.91206 -0.00001 -0.00028 0.00096 0.00068 -1.91138 D48 1.23174 -0.00001 -0.00024 0.00085 0.00062 1.23235 D49 2.26488 0.00003 -0.00041 0.00115 0.00075 2.26563 D50 -0.87450 0.00003 -0.00036 0.00104 0.00068 -0.87382 D51 -3.10985 -0.00000 0.00008 -0.00027 -0.00020 -3.11005 D52 -0.02576 0.00001 -0.00029 0.00035 0.00005 -0.02571 D53 -0.01940 -0.00001 -0.00003 -0.00023 -0.00027 -0.01966 D54 3.06469 0.00000 -0.00040 0.00039 -0.00002 3.06467 D55 0.05197 0.00003 -0.00031 0.00113 0.00082 0.05279 D56 -3.13189 0.00001 -0.00015 0.00054 0.00039 -3.13150 D57 -3.03762 0.00004 -0.00020 0.00108 0.00088 -3.03675 D58 0.06170 0.00002 -0.00005 0.00049 0.00045 0.06214 D59 -3.13875 0.00001 -0.00012 0.00045 0.00034 -3.13841 D60 -0.05047 -0.00000 0.00012 -0.00028 -0.00016 -0.05063 D61 0.05826 -0.00000 0.00024 -0.00015 0.00009 0.05835 D62 -3.13665 -0.00002 0.00047 -0.00088 -0.00040 -3.13705 D63 -3.11657 -0.00000 0.00012 -0.00021 -0.00009 -3.11666 D64 0.08063 -0.00001 0.00007 -0.00009 -0.00002 0.08061 D65 0.07905 0.00001 -0.00012 0.00054 0.00042 0.07947 D66 -3.00693 0.00001 -0.00017 0.00066 0.00049 -3.00644 D67 -0.03668 -0.00001 0.00004 -0.00029 -0.00025 -0.03693 D68 3.04667 -0.00001 0.00009 -0.00042 -0.00033 3.04634 D69 3.06511 -0.00003 0.00020 -0.00083 -0.00063 3.06448 D70 -0.03329 -0.00001 0.00004 -0.00023 -0.00018 -0.03347 D71 0.06625 0.00002 -0.00005 0.00073 0.00068 0.06694 D72 -3.12705 -0.00000 -0.00023 0.00031 0.00008 -3.12697 D73 -3.07752 0.00002 -0.00009 0.00084 0.00075 -3.07677 D74 0.01237 -0.00000 -0.00028 0.00042 0.00014 0.01251 D75 0.00417 0.00006 0.00057 0.00112 0.00169 0.00586 D76 3.13669 0.00004 0.00036 0.00074 0.00110 3.13779 D77 -3.12894 0.00000 0.00009 0.00012 0.00021 -3.12873 D78 0.00358 -0.00001 -0.00012 -0.00026 -0.00038 0.00321 D79 -3.08449 -0.00002 -0.00023 -0.00066 -0.00089 -3.08538 D80 0.05705 -0.00001 -0.00020 -0.00066 -0.00086 0.05619 D81 0.06664 0.00000 -0.00001 -0.00026 -0.00026 0.06638 D82 -3.07500 0.00000 0.00003 -0.00026 -0.00024 -3.07523 D83 -3.13927 -0.00000 0.00001 0.00000 0.00002 -3.13925 D84 0.00725 -0.00000 0.00002 -0.00006 -0.00005 0.00720 D85 0.00237 -0.00000 -0.00002 0.00001 -0.00001 0.00236 D86 -3.13429 -0.00000 -0.00002 -0.00006 -0.00007 -3.13437 D87 3.13949 -0.00000 -0.00002 -0.00001 -0.00003 3.13947 D88 -0.00105 -0.00000 -0.00003 0.00003 -0.00001 -0.00106 D89 -0.00215 -0.00000 0.00001 -0.00001 0.00000 -0.00215 D90 3.14049 0.00000 -0.00000 0.00002 0.00002 3.14051 D91 -0.00087 0.00000 0.00001 -0.00001 0.00000 -0.00087 D92 -3.14077 0.00000 0.00001 -0.00002 -0.00001 -3.14078 D93 3.13590 0.00000 0.00001 0.00006 0.00006 3.13596 D94 -0.00400 0.00000 0.00000 0.00005 0.00005 -0.00395 D95 -0.00089 0.00000 0.00001 0.00002 0.00002 -0.00087 D96 3.14131 0.00000 -0.00000 0.00004 0.00004 3.14135 D97 3.13902 0.00000 0.00001 0.00003 0.00003 3.13905 D98 -0.00197 0.00000 -0.00000 0.00005 0.00005 -0.00192 D99 0.00111 -0.00000 -0.00001 -0.00002 -0.00003 0.00108 D100 -3.14108 0.00000 -0.00000 0.00001 0.00001 -3.14107 D101 -3.14109 -0.00000 -0.00000 -0.00005 -0.00005 -3.14114 D102 -0.00009 -0.00000 0.00000 -0.00001 -0.00001 -0.00010 D103 0.00042 0.00000 0.00000 0.00002 0.00002 0.00044 D104 3.14096 0.00000 0.00002 -0.00002 0.00000 3.14096 D105 -3.14057 -0.00000 -0.00001 -0.00001 -0.00002 -3.14059 D106 -0.00003 -0.00000 0.00001 -0.00005 -0.00004 -0.00007 Item Value Threshold Converged? Maximum Force 0.000130 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.005404 0.000006 NO RMS Displacement 0.000951 0.000004 NO Predicted change in Energy=-8.308367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177029 5.328631 7.730776 2 9 0 -0.349639 7.447663 1.378157 3 9 0 2.911530 10.177723 4.809695 4 8 0 2.678871 5.921769 5.013937 5 1 0 1.729376 5.731151 4.977004 6 7 0 5.246647 6.053865 1.651738 7 7 0 4.963639 8.132619 2.521939 8 7 0 4.759303 7.179802 3.476033 9 7 0 1.859618 7.715032 8.756040 10 7 0 -0.061710 9.163160 15.993994 11 6 0 5.250993 7.404503 1.454155 12 6 0 4.929967 5.952742 2.932990 13 6 0 4.386626 7.545334 4.827986 14 6 0 2.870681 7.324812 5.117295 15 6 0 1.983129 8.112566 4.083958 16 6 0 1.174807 7.416687 3.174787 17 6 0 0.429441 8.135872 2.247413 18 6 0 0.414692 9.535190 2.231469 19 6 0 1.244109 10.208337 3.111328 20 6 0 2.018556 9.508037 3.996916 21 6 0 2.515803 7.837570 6.464701 22 6 0 2.177018 7.114009 7.595237 23 6 0 1.753088 5.487732 9.368282 24 6 0 1.629513 6.834748 9.746973 25 6 0 1.268854 7.313933 11.095610 26 6 0 1.087170 6.425446 12.169149 27 6 0 0.745196 6.896292 13.430064 28 6 0 0.579043 8.275749 13.639338 29 6 0 0.760427 9.173373 12.572914 30 6 0 1.101909 8.692345 11.316511 31 6 0 0.225919 8.765584 14.938771 32 1 0 5.478213 7.862734 0.501389 33 1 0 4.813738 5.042072 3.501283 34 1 0 1.149481 6.335193 3.134467 35 1 0 -0.283968 10.042098 1.567645 36 1 0 2.516865 8.914121 6.591324 37 1 0 1.606608 4.609592 9.980842 38 1 0 1.215321 5.357708 12.032121 39 1 0 0.607697 6.203964 14.252840 40 1 0 0.632632 10.237801 12.734775 41 1 0 1.242386 9.379366 10.490868 42 1 0 4.639584 8.593866 4.964448 43 1 0 4.954840 6.935209 5.533833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.157522 0.000000 3 F 5.708405 5.464788 0.000000 4 O 2.825751 4.971833 4.267199 0.000000 5 H 2.818807 4.496712 4.604072 0.969145 0.000000 6 N 6.848592 5.773728 5.694881 4.232647 4.851055 7 N 6.539076 5.477986 3.691535 4.039563 4.717504 8 N 5.310160 5.529387 3.765694 2.876802 3.678581 9 N 2.616644 7.706197 4.769172 4.229692 4.270112 10 N 9.380636 14.718985 11.617143 11.771959 11.677360 11 C 7.290711 5.601315 4.942013 4.635338 5.254747 12 C 5.566590 5.703204 5.044459 3.065735 3.804061 13 C 4.268756 5.860296 3.017567 2.363676 3.220938 14 C 3.360978 4.936265 2.869736 1.419860 1.965201 15 C 4.592077 3.633904 2.377709 2.479619 2.555985 16 C 5.110916 2.356433 3.648623 2.807038 2.529143 17 C 6.403275 1.355066 4.110378 4.197124 3.863053 18 C 7.144462 2.381200 3.646134 5.091703 4.872070 19 C 6.783890 3.628394 2.380269 4.904398 4.874569 20 C 5.606626 4.087957 1.380758 3.785718 3.912680 21 C 2.830633 5.851129 2.893434 2.408650 2.696054 22 C 1.790515 6.719182 4.205365 2.887282 2.994632 23 C 1.698960 8.491460 6.642192 4.472782 4.398083 24 C 2.575503 8.621473 6.098833 4.933185 4.896989 25 C 4.011024 9.852223 7.100169 6.396328 6.336767 26 C 4.699995 10.934114 8.459872 7.347398 7.254062 27 C 6.081908 12.114089 9.474785 8.690224 8.589551 28 C 6.793392 12.324153 9.328483 9.184119 9.101334 29 C 6.343115 11.381253 8.118099 8.449348 8.395570 30 C 5.032689 10.120628 6.915181 7.062955 7.025079 31 C 8.220382 13.636658 10.573780 10.611625 10.521643 32 H 8.341674 5.908034 5.523453 5.653914 6.215187 33 H 4.992289 6.079062 5.630742 2.760370 3.487961 34 H 4.816126 2.563119 4.547114 2.458122 2.023879 35 H 8.139868 2.602174 4.554172 6.134529 5.853336 36 H 3.777509 6.127353 2.219606 3.386526 3.654786 37 H 2.430061 9.267563 7.710231 5.248018 5.129460 38 H 4.407641 10.969228 8.847209 7.191317 7.083671 39 H 6.765083 12.969995 10.501019 9.472419 9.355365 40 H 7.178100 11.735524 8.246446 9.078907 9.038570 41 H 4.990002 9.450266 5.974876 6.634398 6.629429 42 H 4.937459 6.250409 2.349196 3.314655 4.082230 43 H 3.888943 6.757940 3.900434 2.545070 3.487611 6 7 8 9 10 6 N 0.000000 7 N 2.271247 0.000000 8 N 2.198474 1.363785 0.000000 9 N 8.043789 6.976628 6.047571 0.000000 10 N 15.605981 14.415699 13.560059 7.627355 0.000000 11 C 1.365020 1.323967 2.092902 8.057008 15.579621 12 C 1.323677 2.218549 1.352662 6.814735 14.346199 13 C 3.612847 2.448611 1.449234 4.673775 12.127851 14 C 4.389830 3.430582 2.506324 3.796707 11.414071 15 C 4.561194 3.365077 2.991114 4.690591 12.129883 16 C 4.555967 3.910756 3.604923 5.631018 12.996584 17 C 5.281577 4.542502 4.601226 6.677180 13.793659 18 C 5.983602 4.769119 5.096316 6.926096 13.775792 19 C 5.950659 4.300103 4.654205 6.201467 12.990790 20 C 5.277473 3.569431 3.633688 5.088162 12.180982 21 C 5.814097 4.650196 3.794481 2.386594 9.960330 22 C 6.772865 5.877173 4.862136 1.345153 8.930288 23 C 8.489435 8.010959 6.827813 2.312370 7.791169 24 C 8.900914 8.062381 7.017075 1.345287 6.878008 25 C 10.324598 9.371740 8.382075 2.446113 5.402240 26 C 11.316150 10.536133 9.466989 3.729480 4.841946 27 C 12.637314 11.760568 10.736674 4.874297 3.516180 28 C 13.054725 11.951641 11.043932 5.079456 2.596626 29 C 12.211862 10.944051 10.135018 4.231254 3.518494 30 C 10.841968 9.621369 8.782791 2.843462 4.842986 31 C 14.460511 13.305049 12.428219 6.480648 1.163740 32 H 2.156138 2.102439 3.135560 9.014173 16.504625 33 H 2.152198 3.245469 2.138572 6.594240 14.029297 34 H 4.366280 4.260720 3.723016 5.831838 13.222398 35 H 6.819147 5.665171 6.104855 7.853866 14.454807 36 H 6.327106 4.812207 4.212057 2.560427 9.753013 37 H 9.203791 8.905987 7.671897 3.347821 7.725041 38 H 11.157445 10.592147 9.438563 4.087150 5.639921 39 H 13.428707 12.661279 11.589981 5.836561 3.498079 40 H 12.713306 11.291210 10.587969 4.868284 3.501352 41 H 10.257840 8.882901 8.149521 2.482058 5.659664 42 H 4.218314 2.506712 2.056524 4.782963 12.003214 43 H 3.991564 3.241199 2.081490 4.535542 11.812895 11 12 13 14 15 11 C 0.000000 12 C 2.097050 0.000000 13 C 3.485642 2.534280 0.000000 14 C 4.369306 3.300670 1.558980 0.000000 15 C 4.253958 3.830590 2.579172 1.573560 0.000000 16 C 4.424479 4.037675 3.614608 2.580265 1.401507 17 C 4.940802 5.048842 4.761030 3.854049 2.405699 18 C 5.341709 5.806356 5.145647 4.386985 2.813461 19 C 5.163606 5.632711 4.462500 3.870963 2.425781 20 C 4.619430 4.716817 3.186006 2.597660 1.398632 21 C 5.724892 4.674799 2.502842 1.484709 2.455056 22 C 6.873616 5.537491 3.567364 2.581821 3.655652 23 C 8.862435 7.191785 5.637689 4.763903 5.904808 24 C 9.067005 7.622421 5.683577 4.818151 5.816151 25 C 10.431840 9.049030 7.004082 6.189202 7.093044 26 C 11.537204 10.014847 8.126083 7.329285 8.307793 27 C 12.805581 11.339804 9.363601 8.590894 9.505867 28 C 13.079177 11.787823 9.626584 8.875872 9.659368 29 C 12.121093 10.985702 8.705386 7.965966 8.641915 30 C 10.776804 9.614722 7.362470 6.590067 7.309071 31 C 14.454715 13.197686 11.001294 10.272876 11.015498 32 H 1.081373 3.140275 4.473449 5.328712 5.011270 33 H 3.156423 1.079716 2.865116 3.405564 4.216609 34 H 4.559526 3.805120 3.848579 2.805973 2.180724 35 H 6.132339 6.765509 6.219171 5.471331 3.898031 36 H 6.012063 5.289256 2.911862 2.196326 2.685935 37 H 9.684909 7.907021 6.549733 5.711776 6.869194 38 H 11.505189 9.846159 8.169605 7.377299 8.447015 39 H 13.667767 12.119577 10.242434 9.478164 10.437468 40 H 12.514361 11.528391 9.157465 8.456972 9.009834 41 H 10.081230 9.080832 6.731876 5.978948 6.572821 42 H 3.756402 3.344649 1.087211 2.182401 2.839659 43 H 4.117246 2.780331 1.092401 2.160789 3.509896 16 17 18 19 20 16 C 0.000000 17 C 1.390259 0.000000 18 C 2.440425 1.399486 0.000000 19 C 2.793231 2.388544 1.383912 0.000000 20 C 2.400323 2.732925 2.385355 1.369107 0.000000 21 C 3.577561 4.714595 5.021636 4.299168 3.021205 22 C 4.542732 5.718168 6.143119 5.527262 4.324858 23 C 6.512654 7.711774 8.313081 7.854466 6.714529 24 C 6.613550 7.705615 8.077808 7.453954 6.353030 25 C 7.922048 8.925849 9.178048 8.492758 7.467771 26 C 9.049242 10.089549 10.434568 9.817281 8.783806 27 C 10.277456 11.255574 11.510063 10.848727 9.870509 28 C 10.516642 11.393766 11.478357 10.724561 9.826853 29 C 9.569872 10.382771 10.353547 9.530305 8.674252 30 C 8.241377 9.111005 9.149898 8.345267 7.421730 31 C 11.879025 12.708600 12.731985 11.958539 11.112560 32 H 5.085795 5.349140 5.606204 5.499206 5.186034 33 H 4.357432 5.510522 6.414993 6.291630 5.291837 34 H 1.082542 2.132550 3.405187 3.874369 3.400890 35 H 3.406422 2.145864 1.088919 2.178442 3.389423 36 H 3.964360 4.881861 4.879876 3.924955 2.707767 37 H 7.374864 8.580576 9.259317 8.869473 7.744148 38 H 9.093591 10.201780 10.683873 10.154308 9.079369 39 H 11.158655 12.161181 12.475884 11.856362 10.866987 40 H 9.982285 10.697858 10.529036 9.642899 8.877135 41 H 7.575072 8.376258 8.302230 7.425955 6.541438 42 H 4.073489 5.031633 5.119079 4.191636 2.939662 43 H 4.481692 5.720261 6.186958 5.509212 4.195631 21 22 23 24 25 21 C 0.000000 22 C 1.384351 0.000000 23 C 3.812382 2.442987 0.000000 24 C 3.544640 2.237793 1.404682 0.000000 25 C 4.824354 3.621787 2.559913 1.475979 0.000000 26 C 6.047794 4.752111 3.027806 2.515670 1.405313 27 C 7.248265 6.011882 4.415650 3.788267 2.428646 28 C 7.444357 6.358799 5.233865 4.281410 2.805616 29 C 6.494304 5.570008 4.983874 3.769671 2.428671 30 C 5.125407 4.182689 3.806466 2.488470 1.405947 31 C 8.826927 7.775730 6.641303 5.714277 4.238501 32 H 6.658648 7.860099 9.906512 10.067278 11.413036 33 H 4.677303 5.292038 6.632335 7.236133 8.683395 34 H 3.900568 4.643367 6.320046 6.648701 8.021969 35 H 6.056386 7.138768 9.259686 8.991658 10.031762 36 H 1.083973 2.088957 4.476047 3.881921 4.940317 37 H 4.858983 3.505507 1.080655 2.237529 2.944528 38 H 6.231945 4.867792 2.720687 2.752290 2.169501 39 H 8.183193 6.900336 5.067921 4.663136 3.411343 40 H 6.972895 6.209514 5.928900 4.636971 3.411839 41 H 4.495414 3.793423 4.082381 2.679240 2.152307 42 H 2.707986 3.895543 6.113402 5.918410 7.112749 43 H 2.762186 3.463762 5.200904 5.368281 6.683059 26 27 28 29 30 26 C 0.000000 27 C 1.388723 0.000000 28 C 2.417286 1.405099 0.000000 29 C 2.796586 2.433113 1.405664 0.000000 30 C 2.421991 2.796454 2.417119 1.388001 0.000000 31 C 3.726769 2.457661 1.432885 2.459526 3.727397 32 H 12.549250 13.801670 14.027764 13.026780 11.696459 33 H 9.535876 10.889071 11.452924 10.760644 9.390418 34 H 9.035347 10.318799 10.697826 9.863616 8.514944 35 H 11.285037 12.315529 12.230721 11.088795 9.938957 36 H 6.272931 7.347028 7.337383 6.239528 4.937477 37 H 2.890645 4.227075 5.280264 5.316292 4.325229 38 H 1.084096 2.131315 3.391601 3.880552 3.412443 39 H 2.149586 1.084059 2.160902 3.415094 3.880504 40 H 3.880797 3.414934 2.161193 1.084222 2.149448 41 H 3.400935 3.879656 3.401597 2.147006 1.083244 42 H 8.320421 9.471783 9.583471 8.559933 7.271420 43 H 7.697151 8.948356 9.308268 8.494182 7.167424 31 32 33 34 35 31 C 0.000000 32 H 15.389598 0.000000 33 H 12.873568 4.170975 0.000000 34 H 12.087239 5.291919 3.903011 0.000000 35 H 13.441595 6.252140 7.397690 4.272101 0.000000 36 H 8.657388 6.852904 5.460471 4.524430 5.861257 37 H 6.615106 10.743942 7.242748 7.075274 10.191578 38 H 4.587063 12.546122 9.264093 8.951428 11.562726 39 H 2.679207 14.682502 11.603308 11.132339 13.283091 40 H 2.681498 13.370727 11.390110 10.376098 11.206393 41 H 4.603669 10.955916 8.967774 7.961925 9.077052 42 H 10.908577 4.599646 3.845312 4.542164 6.154429 43 H 10.684840 5.143901 2.781212 4.538473 7.268322 36 37 38 39 40 36 H 0.000000 37 H 5.553951 0.000000 38 H 6.629055 2.218227 0.000000 39 H 8.347977 4.667957 2.452947 0.000000 40 H 6.560828 6.341097 4.964731 4.310102 0.000000 41 H 4.128825 4.810772 4.306962 4.963712 2.478675 42 H 2.693552 7.087848 8.494133 10.403941 8.895851 43 H 3.313321 6.032830 7.661609 9.770029 9.024531 41 42 43 41 H 0.000000 42 H 6.534469 0.000000 43 H 6.657958 1.781777 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099373 0.0577955 0.0546182 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.3977892325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.001611 -0.000771 0.000516 Rot= 1.000000 0.000014 0.000003 -0.000043 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3191 3069. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634042 A.U. after 8 cycles NFock= 8 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 -0.000068878 0.000034902 -0.000007581 2 9 -0.000011482 -0.000019713 -0.000024659 3 9 0.000002759 -0.000009529 -0.000010863 4 8 -0.000017824 0.000001450 0.000064515 5 1 0.000036338 0.000014853 0.000012457 6 7 -0.000053509 0.000024988 -0.000049278 7 7 -0.000063873 -0.000070237 -0.000044648 8 7 0.000037765 -0.000017892 0.000023377 9 7 -0.000005735 0.000000849 0.000001329 10 7 0.000024165 -0.000000861 0.000022412 11 6 0.000102535 0.000060761 -0.000056424 12 6 -0.000007547 0.000017643 0.000079011 13 6 -0.000029978 -0.000026230 0.000030768 14 6 -0.000059091 0.000034953 -0.000019959 15 6 0.000038789 -0.000026354 0.000051250 16 6 0.000017736 0.000033844 -0.000000385 17 6 -0.000008082 0.000031841 -0.000002026 18 6 0.000000659 -0.000051201 0.000001315 19 6 0.000000115 0.000071518 0.000023214 20 6 0.000006930 -0.000029930 -0.000029062 21 6 0.000021603 -0.000062954 -0.000020497 22 6 0.000035399 -0.000028145 -0.000005088 23 6 0.000063900 -0.000004761 -0.000050204 24 6 -0.000042516 0.000021267 0.000038057 25 6 -0.000004816 0.000018423 -0.000002342 26 6 0.000006958 -0.000012075 -0.000038214 27 6 -0.000006849 0.000024073 0.000035939 28 6 0.000026268 -0.000027252 0.000000123 29 6 -0.000004234 0.000020562 0.000026511 30 6 0.000014067 -0.000045640 -0.000025505 31 6 -0.000047775 0.000009456 -0.000022341 32 1 0.000001067 -0.000000201 -0.000012805 33 1 -0.000001001 0.000007522 0.000014753 34 1 -0.000015473 0.000000926 0.000004647 35 1 -0.000009173 -0.000006241 -0.000003361 36 1 -0.000004895 0.000002098 0.000001808 37 1 0.000006652 -0.000008730 -0.000005019 38 1 -0.000002243 0.000004197 0.000000827 39 1 0.000001794 0.000004096 -0.000002931 40 1 0.000002985 -0.000008184 0.000000583 41 1 0.000000026 0.000003568 -0.000003149 42 1 0.000015535 0.000004106 -0.000005390 43 1 0.000000929 0.000008234 0.000008836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102535 RMS 0.000029745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110389 RMS 0.000023132 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= -4.59D-07 DEPred=-8.31D-07 R= 5.53D-01 Trust test= 5.53D-01 RLast= 7.15D-03 DXMaxT set to 1.23D-01 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00748 0.00920 0.01074 0.01084 Eigenvalues --- 0.01204 0.01451 0.01497 0.01598 0.01676 Eigenvalues --- 0.01723 0.01733 0.01763 0.01953 0.02001 Eigenvalues --- 0.02020 0.02021 0.02052 0.02085 0.02093 Eigenvalues --- 0.02111 0.02129 0.02129 0.02156 0.02162 Eigenvalues --- 0.02166 0.02180 0.02238 0.02254 0.02303 Eigenvalues --- 0.02329 0.02414 0.02445 0.02450 0.03281 Eigenvalues --- 0.04356 0.05231 0.05453 0.06861 0.06968 Eigenvalues --- 0.07598 0.08158 0.09461 0.12061 0.13117 Eigenvalues --- 0.15813 0.15919 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16011 0.16071 Eigenvalues --- 0.16175 0.17324 0.20005 0.21499 0.22037 Eigenvalues --- 0.22567 0.22950 0.23247 0.23559 0.23586 Eigenvalues --- 0.23683 0.23982 0.24591 0.24868 0.24937 Eigenvalues --- 0.24995 0.24999 0.25061 0.25510 0.25780 Eigenvalues --- 0.25827 0.26603 0.27336 0.32176 0.33257 Eigenvalues --- 0.34283 0.34468 0.34830 0.34999 0.35152 Eigenvalues --- 0.35320 0.35382 0.35397 0.35502 0.35575 Eigenvalues --- 0.35647 0.35872 0.35914 0.36459 0.36976 Eigenvalues --- 0.39033 0.39845 0.40576 0.41164 0.41885 Eigenvalues --- 0.42802 0.43206 0.43725 0.44780 0.44955 Eigenvalues --- 0.45615 0.45805 0.46079 0.46157 0.47813 Eigenvalues --- 0.48190 0.48850 0.50493 0.50624 0.51356 Eigenvalues --- 0.52373 0.52729 0.53078 0.54627 0.54943 Eigenvalues --- 0.58905 0.64329 1.25538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-6.53884745D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85277 0.20416 0.00223 -0.01058 -0.04132 RFO-DIIS coefs: -0.00726 Iteration 1 RMS(Cart)= 0.00133388 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38358 -0.00005 0.00006 -0.00014 -0.00007 3.38351 R2 3.21057 -0.00004 0.00008 -0.00018 -0.00010 3.21047 R3 2.56070 0.00003 -0.00006 0.00009 0.00003 2.56073 R4 2.60925 -0.00001 0.00006 -0.00002 0.00003 2.60929 R5 1.83142 -0.00004 0.00008 -0.00017 -0.00009 1.83133 R6 2.68315 -0.00002 0.00002 0.00007 0.00008 2.68323 R7 2.57951 0.00001 -0.00002 0.00005 0.00003 2.57954 R8 2.50139 0.00009 -0.00000 0.00004 0.00004 2.50142 R9 2.57718 0.00004 0.00005 -0.00003 0.00002 2.57720 R10 2.50194 0.00000 0.00000 -0.00001 -0.00001 2.50193 R11 2.55616 -0.00005 0.00003 -0.00006 -0.00003 2.55613 R12 2.73866 0.00004 -0.00005 0.00009 0.00004 2.73870 R13 2.54197 0.00001 0.00000 0.00002 0.00002 2.54199 R14 2.54222 0.00001 -0.00006 0.00006 0.00001 2.54223 R15 2.19915 0.00001 -0.00001 0.00003 0.00001 2.19916 R16 2.04350 0.00001 0.00002 -0.00003 -0.00000 2.04350 R17 2.04037 0.00000 0.00003 -0.00004 -0.00002 2.04035 R18 2.94604 0.00001 -0.00001 0.00003 0.00002 2.94606 R19 2.05453 0.00001 0.00001 -0.00001 0.00000 2.05453 R20 2.06434 0.00000 0.00004 -0.00006 -0.00002 2.06431 R21 2.97360 -0.00002 -0.00015 -0.00002 -0.00016 2.97343 R22 2.80569 -0.00007 0.00009 -0.00018 -0.00009 2.80561 R23 2.64846 -0.00000 0.00002 -0.00003 -0.00001 2.64845 R24 2.64303 -0.00000 -0.00002 0.00004 0.00002 2.64305 R25 2.62721 0.00000 0.00001 -0.00001 0.00001 2.62721 R26 2.04571 -0.00000 0.00002 -0.00003 -0.00001 2.04570 R27 2.64464 -0.00002 -0.00002 0.00002 0.00000 2.64465 R28 2.61521 0.00004 -0.00005 0.00012 0.00007 2.61529 R29 2.05776 0.00000 0.00000 -0.00000 0.00000 2.05776 R30 2.58724 0.00003 -0.00003 0.00003 -0.00000 2.58723 R31 2.61604 -0.00003 -0.00003 -0.00004 -0.00007 2.61597 R32 2.04841 0.00000 0.00000 0.00001 0.00001 2.04842 R33 2.65446 0.00003 -0.00000 0.00005 0.00005 2.65451 R34 2.04214 0.00000 0.00001 -0.00002 -0.00001 2.04213 R35 2.78920 -0.00001 -0.00001 0.00002 0.00001 2.78921 R36 2.65566 -0.00001 -0.00002 0.00002 0.00000 2.65566 R37 2.65686 -0.00003 0.00001 -0.00003 -0.00002 2.65684 R38 2.62431 0.00004 -0.00002 0.00006 0.00004 2.62434 R39 2.04864 -0.00000 0.00004 -0.00007 -0.00003 2.04861 R40 2.65525 -0.00002 0.00000 -0.00002 -0.00001 2.65524 R41 2.04857 -0.00001 0.00002 -0.00004 -0.00002 2.04855 R42 2.65632 -0.00000 -0.00001 0.00002 0.00001 2.65633 R43 2.70776 0.00001 0.00001 -0.00003 -0.00001 2.70775 R44 2.62294 0.00003 -0.00000 0.00002 0.00002 2.62296 R45 2.04888 -0.00001 0.00002 -0.00005 -0.00002 2.04886 R46 2.04703 0.00000 0.00001 -0.00001 -0.00000 2.04703 A1 1.55038 -0.00000 -0.00004 0.00004 -0.00001 1.55037 A2 1.90655 -0.00001 -0.00011 0.00011 -0.00001 1.90655 A3 1.78898 0.00003 0.00014 -0.00014 0.00000 1.78899 A4 1.78495 0.00007 0.00015 -0.00009 0.00006 1.78500 A5 1.91136 -0.00003 -0.00009 0.00005 -0.00004 1.91132 A6 2.11174 0.00004 0.00002 0.00004 0.00006 2.11179 A7 2.25979 -0.00001 0.00007 -0.00009 -0.00002 2.25977 A8 1.96453 -0.00002 -0.00002 0.00001 -0.00001 1.96452 A9 2.01167 -0.00007 -0.00017 0.00012 -0.00005 2.01162 A10 2.15015 0.00003 0.00008 -0.00007 0.00001 2.15017 A11 2.12134 0.00004 0.00009 -0.00005 0.00004 2.12138 A12 1.92781 -0.00000 -0.00003 0.00006 0.00002 1.92784 A13 2.21387 0.00002 -0.00001 0.00007 0.00006 2.21393 A14 2.14151 -0.00002 0.00004 -0.00013 -0.00009 2.14142 A15 1.96871 0.00002 -0.00003 0.00009 0.00006 1.96877 A16 1.87602 -0.00002 0.00003 -0.00009 -0.00006 1.87596 A17 1.90513 0.00000 0.00001 0.00004 0.00005 1.90518 A18 1.91705 0.00001 -0.00005 0.00011 0.00006 1.91710 A19 1.88271 -0.00001 -0.00003 0.00001 -0.00002 1.88269 A20 1.91402 -0.00000 0.00007 -0.00016 -0.00009 1.91393 A21 1.83136 0.00002 -0.00002 0.00004 0.00003 1.83139 A22 1.95055 0.00003 -0.00004 0.00031 0.00027 1.95082 A23 1.95524 -0.00007 -0.00006 -0.00038 -0.00044 1.95480 A24 1.93456 -0.00003 0.00005 0.00006 0.00011 1.93466 A25 1.93049 0.00002 0.00011 -0.00012 -0.00001 1.93048 A26 1.86319 0.00003 -0.00003 0.00008 0.00005 1.86324 A27 2.09757 0.00000 0.00007 0.00009 0.00016 2.09772 A28 2.12477 0.00002 -0.00009 0.00005 -0.00004 2.12473 A29 2.05968 -0.00002 0.00001 -0.00013 -0.00011 2.05956 A30 2.07726 0.00002 -0.00004 0.00011 0.00007 2.07733 A31 2.13376 -0.00001 0.00004 -0.00001 0.00003 2.13379 A32 2.07078 -0.00002 -0.00002 -0.00007 -0.00009 2.07069 A33 2.06397 -0.00000 0.00002 -0.00004 -0.00002 2.06394 A34 2.08800 0.00001 -0.00005 0.00012 0.00006 2.08806 A35 2.12998 -0.00001 0.00004 -0.00009 -0.00005 2.12993 A36 2.06325 0.00001 -0.00004 0.00011 0.00006 2.06332 A37 2.07050 -0.00002 0.00005 -0.00014 -0.00009 2.07041 A38 2.14800 0.00000 -0.00000 0.00003 0.00002 2.14803 A39 2.09608 -0.00003 0.00006 -0.00020 -0.00014 2.09594 A40 2.05292 -0.00002 -0.00002 -0.00011 -0.00014 2.05279 A41 2.09266 -0.00001 0.00005 -0.00005 -0.00000 2.09266 A42 2.13681 0.00003 -0.00002 0.00016 0.00015 2.13696 A43 2.23841 -0.00011 -0.00010 -0.00015 -0.00024 2.23817 A44 2.03619 0.00006 0.00004 0.00005 0.00009 2.03628 A45 2.00858 0.00005 0.00006 0.00009 0.00015 2.00874 A46 1.96081 0.00002 0.00003 -0.00001 0.00002 1.96083 A47 2.19320 -0.00008 -0.00004 -0.00010 -0.00014 2.19306 A48 2.12815 0.00006 0.00001 0.00012 0.00014 2.12829 A49 1.95152 0.00002 -0.00001 0.00006 0.00005 1.95157 A50 2.09909 -0.00002 0.00005 -0.00011 -0.00006 2.09904 A51 2.23255 0.00000 -0.00005 0.00005 0.00000 2.23255 A52 1.99748 -0.00002 0.00005 -0.00011 -0.00006 1.99742 A53 2.09717 0.00001 -0.00004 0.00008 0.00004 2.09721 A54 2.18849 0.00002 -0.00001 0.00003 0.00002 2.18851 A55 2.12273 0.00001 0.00002 -0.00001 0.00002 2.12275 A56 2.08389 -0.00001 -0.00001 -0.00001 -0.00002 2.08387 A57 2.07656 0.00000 -0.00002 0.00002 0.00000 2.07656 A58 2.10725 -0.00000 0.00001 -0.00001 -0.00000 2.10724 A59 2.10698 0.00000 -0.00002 0.00005 0.00002 2.10700 A60 2.06895 -0.00000 0.00002 -0.00004 -0.00002 2.06893 A61 2.09118 -0.00000 0.00003 -0.00004 -0.00001 2.09117 A62 2.09882 0.00000 0.00001 -0.00001 0.00000 2.09882 A63 2.09318 -0.00000 -0.00004 0.00005 0.00001 2.09320 A64 2.09286 -0.00000 -0.00005 0.00006 0.00002 2.09288 A65 2.09419 0.00001 0.00002 -0.00003 -0.00001 2.09418 A66 2.09613 -0.00000 0.00003 -0.00004 -0.00001 2.09612 A67 2.09113 -0.00000 0.00003 -0.00005 -0.00002 2.09112 A68 2.09261 -0.00000 -0.00004 0.00006 0.00002 2.09262 A69 2.09944 0.00000 0.00001 -0.00001 0.00000 2.09945 A70 2.10739 0.00000 -0.00001 0.00002 0.00001 2.10740 A71 2.07905 -0.00000 -0.00004 0.00004 0.00001 2.07906 A72 2.09675 -0.00000 0.00004 -0.00006 -0.00002 2.09673 A73 3.14143 -0.00002 -0.00019 -0.00001 -0.00020 3.14122 A74 3.14067 0.00005 0.00020 0.00117 0.00138 3.14205 D1 -0.00572 -0.00003 -0.00023 -0.00029 -0.00052 -0.00624 D2 3.08788 -0.00001 -0.00016 0.00011 -0.00005 3.08782 D3 -0.00003 0.00003 0.00027 0.00024 0.00051 0.00048 D4 3.13517 0.00001 0.00004 0.00019 0.00023 3.13540 D5 -2.91294 -0.00000 0.00012 0.00023 0.00035 -2.91259 D6 -0.81521 -0.00001 0.00015 0.00050 0.00064 -0.81456 D7 1.27488 -0.00000 0.00003 0.00056 0.00059 1.27547 D8 0.00294 -0.00004 -0.00022 -0.00034 -0.00056 0.00238 D9 3.13678 0.00000 -0.00002 0.00007 0.00005 3.13683 D10 -0.00450 0.00002 0.00010 0.00020 0.00031 -0.00419 D11 3.13641 0.00001 -0.00001 0.00026 0.00025 3.13666 D12 -0.00265 -0.00002 -0.00016 -0.00017 -0.00034 -0.00299 D13 -3.12047 -0.00002 -0.00009 -0.00010 -0.00019 -3.12066 D14 -0.00021 0.00004 0.00024 0.00032 0.00056 0.00036 D15 -3.13418 -0.00000 0.00004 -0.00008 -0.00004 -3.13421 D16 0.00475 0.00000 0.00004 -0.00002 0.00001 0.00477 D17 -3.13618 0.00001 0.00015 -0.00008 0.00007 -3.13612 D18 3.11994 -0.00001 -0.00005 -0.00010 -0.00015 3.11979 D19 -0.02100 0.00000 0.00006 -0.00016 -0.00010 -0.02109 D20 1.79385 -0.00001 -0.00008 -0.00023 -0.00030 1.79355 D21 -0.32194 -0.00001 -0.00001 -0.00036 -0.00037 -0.32230 D22 -2.39677 -0.00000 -0.00012 -0.00013 -0.00025 -2.39702 D23 -1.31871 0.00000 0.00002 -0.00014 -0.00012 -1.31883 D24 2.84869 -0.00000 0.00009 -0.00027 -0.00019 2.84850 D25 0.77386 0.00001 -0.00003 -0.00005 -0.00007 0.77378 D26 0.01013 0.00002 0.00013 0.00026 0.00039 0.01052 D27 -3.08552 0.00000 0.00007 -0.00012 -0.00005 -3.08557 D28 -0.01038 0.00000 0.00008 -0.00008 -0.00000 -0.01038 D29 3.14032 -0.00000 -0.00001 -0.00014 -0.00015 3.14017 D30 1.12728 0.00003 -0.00003 0.00013 0.00010 1.12738 D31 -0.98104 0.00001 0.00001 -0.00030 -0.00030 -0.98133 D32 -3.04416 -0.00003 -0.00005 -0.00037 -0.00042 -3.04458 D33 -3.06359 0.00003 -0.00005 0.00014 0.00009 -3.06350 D34 1.11128 0.00000 -0.00001 -0.00029 -0.00030 1.11098 D35 -0.95185 -0.00003 -0.00007 -0.00035 -0.00042 -0.95227 D36 -0.97815 0.00002 -0.00001 0.00002 0.00001 -0.97814 D37 -3.08647 -0.00000 0.00003 -0.00041 -0.00039 -3.08685 D38 1.13359 -0.00004 -0.00003 -0.00048 -0.00051 1.13309 D39 -0.04214 -0.00001 -0.00028 0.00051 0.00023 -0.04191 D40 -3.13057 -0.00001 -0.00021 0.00037 0.00016 -3.13041 D41 1.99404 0.00001 -0.00029 0.00079 0.00050 1.99454 D42 -1.09439 0.00001 -0.00022 0.00066 0.00043 -1.09396 D43 -2.18558 0.00003 -0.00015 0.00073 0.00058 -2.18500 D44 1.00918 0.00004 -0.00008 0.00059 0.00051 1.00969 D45 0.12512 -0.00003 -0.00018 -0.00103 -0.00121 0.12391 D46 -3.01433 -0.00002 -0.00015 -0.00076 -0.00091 -3.01524 D47 -1.91138 -0.00002 -0.00020 -0.00077 -0.00097 -1.91235 D48 1.23235 -0.00001 -0.00016 -0.00050 -0.00066 1.23169 D49 2.26563 -0.00002 -0.00030 -0.00082 -0.00112 2.26451 D50 -0.87382 -0.00001 -0.00026 -0.00055 -0.00082 -0.87464 D51 -3.11005 -0.00000 0.00009 -0.00026 -0.00017 -3.11022 D52 -0.02571 0.00000 -0.00024 0.00028 0.00004 -0.02567 D53 -0.01966 -0.00000 0.00002 -0.00012 -0.00010 -0.01977 D54 3.06467 0.00000 -0.00031 0.00042 0.00011 3.06478 D55 0.05279 0.00001 -0.00030 0.00053 0.00023 0.05302 D56 -3.13150 0.00001 -0.00016 0.00056 0.00040 -3.13110 D57 -3.03675 0.00001 -0.00024 0.00039 0.00015 -3.03660 D58 0.06214 0.00001 -0.00010 0.00042 0.00033 0.06247 D59 -3.13841 -0.00000 -0.00009 0.00012 0.00003 -3.13838 D60 -0.05063 -0.00000 0.00009 -0.00024 -0.00015 -0.05078 D61 0.05835 -0.00001 0.00022 -0.00040 -0.00018 0.05817 D62 -3.13705 -0.00001 0.00041 -0.00077 -0.00036 -3.13741 D63 -3.11666 0.00000 0.00006 -0.00004 0.00002 -3.11665 D64 0.08061 0.00000 0.00006 -0.00001 0.00005 0.08066 D65 0.07947 0.00001 -0.00013 0.00033 0.00020 0.07966 D66 -3.00644 0.00000 -0.00013 0.00037 0.00023 -3.00621 D67 -0.03693 0.00000 0.00006 -0.00005 0.00001 -0.03692 D68 3.04634 0.00000 0.00006 -0.00009 -0.00003 3.04631 D69 3.06448 -0.00001 0.00020 -0.00031 -0.00011 3.06437 D70 -0.03347 -0.00001 0.00006 -0.00034 -0.00028 -0.03375 D71 0.06694 -0.00003 -0.00016 -0.00040 -0.00057 0.06637 D72 -3.12697 -0.00001 -0.00009 0.00003 -0.00006 -3.12702 D73 -3.07677 -0.00004 -0.00020 -0.00067 -0.00086 -3.07763 D74 0.01251 -0.00001 -0.00012 -0.00024 -0.00035 0.01216 D75 0.00586 -0.00002 -0.00026 -0.00015 -0.00041 0.00545 D76 3.13779 -0.00002 -0.00017 -0.00008 -0.00025 3.13755 D77 -3.12873 -0.00000 -0.00001 -0.00010 -0.00011 -3.12884 D78 0.00321 0.00000 0.00008 -0.00003 0.00005 0.00326 D79 -3.08538 0.00000 0.00003 -0.00039 -0.00036 -3.08574 D80 0.05619 -0.00000 0.00004 -0.00045 -0.00040 0.05579 D81 0.06638 -0.00001 -0.00006 -0.00047 -0.00053 0.06585 D82 -3.07523 -0.00001 -0.00005 -0.00053 -0.00058 -3.07581 D83 -3.13925 -0.00000 0.00001 -0.00006 -0.00005 -3.13930 D84 0.00720 -0.00000 0.00002 -0.00009 -0.00008 0.00713 D85 0.00236 -0.00000 -0.00000 -0.00000 -0.00001 0.00235 D86 -3.13437 -0.00000 0.00001 -0.00004 -0.00003 -3.13440 D87 3.13947 0.00000 -0.00001 0.00005 0.00005 3.13951 D88 -0.00106 0.00000 -0.00002 0.00007 0.00005 -0.00101 D89 -0.00215 0.00000 0.00001 -0.00000 0.00000 -0.00214 D90 3.14051 0.00000 -0.00001 0.00001 0.00001 3.14052 D91 -0.00087 0.00000 0.00000 0.00001 0.00002 -0.00085 D92 -3.14078 -0.00000 0.00000 -0.00001 -0.00001 -3.14079 D93 3.13596 0.00000 -0.00001 0.00005 0.00004 3.13601 D94 -0.00395 0.00000 -0.00001 0.00002 0.00002 -0.00394 D95 -0.00087 -0.00000 -0.00000 -0.00002 -0.00003 -0.00090 D96 3.14135 -0.00000 -0.00001 -0.00004 -0.00005 3.14130 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00192 -0.00000 -0.00001 -0.00001 -0.00002 -0.00194 D99 0.00108 0.00000 0.00001 0.00002 0.00003 0.00111 D100 -3.14107 0.00000 -0.00000 0.00002 0.00002 -3.14105 D101 -3.14114 0.00000 0.00001 0.00003 0.00005 -3.14109 D102 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00006 D103 0.00044 -0.00000 -0.00001 -0.00001 -0.00001 0.00043 D104 3.14096 -0.00000 0.00001 -0.00002 -0.00002 3.14094 D105 -3.14059 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D106 -0.00007 0.00000 0.00001 -0.00002 -0.00001 -0.00008 Item Value Threshold Converged? Maximum Force 0.000110 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.005072 0.000006 NO RMS Displacement 0.001334 0.000004 NO Predicted change in Energy=-3.268126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175326 5.329546 7.729586 2 9 0 -0.350957 7.446229 1.379715 3 9 0 2.912088 10.178054 4.808014 4 8 0 2.679896 5.922345 5.015069 5 1 0 1.730518 5.731408 4.978012 6 7 0 5.247521 6.053192 1.652471 7 7 0 4.963532 8.132399 2.521206 8 7 0 4.759888 7.180182 3.476061 9 7 0 1.859732 7.715732 8.755899 10 7 0 -0.059940 9.161967 15.994731 11 6 0 5.251505 7.403714 1.453982 12 6 0 4.931118 5.952845 2.933872 13 6 0 4.387086 7.546449 4.827804 14 6 0 2.871231 7.325575 5.117360 15 6 0 1.983241 8.112588 4.083966 16 6 0 1.174474 7.416288 3.175524 17 6 0 0.428548 8.134960 2.248199 18 6 0 0.413570 9.534270 2.231751 19 6 0 1.243450 10.207966 3.110813 20 6 0 2.018557 9.508022 3.996102 21 6 0 2.516409 7.838555 6.464646 22 6 0 2.177013 7.114950 7.594924 23 6 0 1.751794 5.488258 9.367179 24 6 0 1.628912 6.835200 9.746450 25 6 0 1.268451 7.314027 11.095272 26 6 0 1.085625 6.425164 12.168308 27 6 0 0.743911 6.895714 13.429428 28 6 0 0.579167 8.275230 13.639374 29 6 0 0.761713 9.173234 12.573459 30 6 0 1.102922 8.692488 11.316866 31 6 0 0.226265 8.764754 14.938977 32 1 0 5.478378 7.861373 0.500860 33 1 0 4.815416 5.042573 3.502896 34 1 0 1.149004 6.334779 3.135785 35 1 0 -0.285660 10.040739 1.568190 36 1 0 2.517789 8.915111 6.591268 37 1 0 1.604780 4.609933 9.979339 38 1 0 1.212637 5.357374 12.030760 39 1 0 0.605519 6.203105 14.251802 40 1 0 0.635022 10.237701 12.735845 41 1 0 1.244274 9.379799 10.491616 42 1 0 4.639736 8.595148 4.963546 43 1 0 4.955542 6.937056 5.534069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.154252 0.000000 3 F 5.708453 5.464757 0.000000 4 O 2.823935 4.972333 4.267066 0.000000 5 H 2.816116 4.496765 4.604093 0.969097 0.000000 6 N 6.847874 5.775630 5.694399 4.232834 4.850987 7 N 6.538907 5.478834 3.690883 4.039639 4.717312 8 N 5.310112 5.530478 3.765063 2.876989 3.678571 9 N 2.616639 7.705055 4.770354 4.228796 4.269270 10 N 9.380644 14.718259 11.619295 11.770932 11.676582 11 C 7.290285 5.603115 4.941596 4.635619 5.254783 12 C 5.566127 5.704903 5.043936 3.065993 3.804127 13 C 4.269295 5.860752 3.016846 2.363742 3.220914 14 C 3.360378 4.936299 2.869495 1.419904 1.965201 15 C 4.590509 3.633936 2.377636 2.479808 2.556013 16 C 5.108393 2.356431 3.648518 2.807505 2.529222 17 C 6.400562 1.355080 4.110336 4.197595 3.863168 18 C 7.142107 2.381257 3.646119 5.092062 4.872172 19 C 6.782363 3.628502 2.380281 4.904703 4.874755 20 C 5.605635 4.087918 1.380776 3.785861 3.912790 21 C 2.830466 5.850832 2.893829 2.408291 2.695881 22 C 1.790476 6.717828 4.205926 2.886322 2.993623 23 C 1.698905 8.488510 6.642776 4.471093 4.395949 24 C 2.575520 8.619484 6.099948 4.931920 4.895578 25 C 4.011038 9.850483 7.101677 6.395141 6.335540 26 C 4.700008 10.931610 8.461329 7.345975 7.252416 27 C 6.081942 12.111870 9.476472 8.688896 8.588098 28 C 6.793406 12.322809 9.330390 9.183015 9.100320 29 C 6.343134 11.380708 8.120094 8.448489 8.394973 30 C 5.032693 10.119975 6.917018 7.062095 7.024453 31 C 8.220389 13.635442 10.575797 10.610539 10.520684 32 H 8.341151 5.909812 5.523082 5.654150 6.215151 33 H 4.991728 6.080862 5.630201 2.760637 3.488131 34 H 4.813195 2.563004 4.547040 2.458747 2.023861 35 H 8.137235 2.602166 4.554218 6.134873 5.853391 36 H 3.777477 6.127610 2.220471 3.386345 3.654908 37 H 2.429970 9.264072 7.710748 5.246168 5.127065 38 H 4.407679 10.965989 8.848455 7.189712 7.081621 39 H 6.765109 12.967299 10.502648 9.470961 9.353679 40 H 7.178101 11.735679 8.248581 9.078226 9.038294 41 H 4.990012 9.450408 5.976801 6.633820 6.629255 42 H 4.938467 6.250671 2.348308 3.314741 4.082250 43 H 3.890243 6.758466 3.899607 2.545107 3.487631 6 7 8 9 10 6 N 0.000000 7 N 2.271223 0.000000 8 N 2.198494 1.363795 0.000000 9 N 8.043621 6.977003 6.047677 0.000000 10 N 15.605578 14.416350 13.560063 7.627413 0.000000 11 C 1.365035 1.323963 2.092954 8.057262 15.579996 12 C 1.323695 2.218513 1.352644 6.814483 14.345563 13 C 3.612881 2.448678 1.449256 4.673981 12.127910 14 C 4.389894 3.430554 2.506397 3.796619 11.414083 15 C 4.561667 3.365226 2.991438 4.690384 12.130215 16 C 4.557129 3.911254 3.605726 5.630260 12.996278 17 C 5.283100 4.543195 4.602147 6.676391 13.793496 18 C 5.985027 4.769820 5.097109 6.925530 13.776155 19 C 5.951595 4.300537 4.654698 6.201454 12.991855 20 C 5.277752 3.569388 3.633755 5.088535 12.182241 21 C 5.814080 4.650320 3.794508 2.386660 9.960498 22 C 6.772599 5.877287 4.862153 1.345164 8.930341 23 C 8.488580 8.010873 6.827629 2.312349 7.791211 24 C 8.900470 8.062665 7.017107 1.345291 6.878015 25 C 10.324204 9.372191 8.382149 2.446150 5.402241 26 C 11.315590 10.536574 9.467070 3.729523 4.841893 27 C 12.636813 11.761117 10.736782 4.874357 3.516086 28 C 13.054380 11.952268 11.044025 5.079490 2.596626 29 C 12.211680 10.944698 10.135103 4.231280 3.518571 30 C 10.841776 9.621935 8.782863 2.843478 4.843045 31 C 14.460180 13.305735 12.428316 6.480673 1.163748 32 H 2.156158 2.102456 3.135614 9.014515 16.505289 33 H 2.152240 3.245409 2.138499 6.593625 14.027988 34 H 4.367762 4.261427 3.724107 5.830767 13.221461 35 H 6.820830 5.666041 6.105761 7.853121 14.455043 36 H 6.327221 4.812452 4.212066 2.560698 9.753499 37 H 9.202679 8.905770 7.671605 3.347805 7.725105 38 H 11.156762 10.592525 9.438670 4.087212 5.639809 39 H 13.428098 12.661806 11.590084 5.836613 3.497928 40 H 12.713238 11.291905 10.588037 4.868286 3.501502 41 H 10.257816 8.883486 8.149593 2.482060 5.659744 42 H 4.218313 2.506792 2.056496 4.783694 12.003969 43 H 3.991651 3.241335 2.081535 4.535478 11.812313 11 12 13 14 15 11 C 0.000000 12 C 2.097080 0.000000 13 C 3.485724 2.534270 0.000000 14 C 4.369457 3.300779 1.558988 0.000000 15 C 4.254511 3.831082 2.579201 1.573473 0.000000 16 C 4.425612 4.038865 3.614948 2.580299 1.401501 17 C 4.942309 5.050239 4.761380 3.854075 2.405746 18 C 5.343202 5.807566 5.145849 4.386932 2.813494 19 C 5.164632 5.633494 4.462531 3.870927 2.425887 20 C 4.619788 4.717057 3.185817 2.597565 1.398643 21 C 5.725085 4.674729 2.502800 1.484664 2.454995 22 C 6.873649 5.537237 3.567571 2.581593 3.655086 23 C 8.862034 7.191063 5.637982 4.763385 5.903645 24 C 9.067051 7.621964 5.683878 4.817914 5.815582 25 C 10.432030 9.048558 7.004360 6.189060 7.092745 26 C 11.537283 10.014275 8.126494 7.329051 8.307207 27 C 12.805771 11.339241 9.363979 8.590735 9.505492 28 C 13.079528 11.787312 9.626792 8.875817 9.659384 29 C 12.121560 10.985285 8.705454 7.966010 8.642257 30 C 10.777205 9.614328 7.362544 6.590086 7.309315 31 C 14.455122 13.197159 11.001477 10.272839 11.015604 32 H 1.081372 3.140306 4.473539 5.328825 5.011761 33 H 3.156455 1.079708 2.865003 3.405650 4.217091 34 H 4.560876 3.806708 3.849187 2.806133 2.180734 35 H 6.134096 6.766885 6.219415 5.471260 3.898051 36 H 6.012423 5.289208 2.911582 2.196349 2.686326 37 H 9.684293 7.906108 6.550012 5.711169 6.867842 38 H 11.505138 9.845560 8.170174 7.376981 8.446098 39 H 13.667877 12.118951 10.242878 9.477944 10.436912 40 H 12.514944 11.528014 9.157397 8.457092 9.010483 41 H 10.081748 9.080547 6.731805 5.979084 6.573422 42 H 3.756437 3.344585 1.087211 2.182449 2.839629 43 H 4.117339 2.780341 1.092388 2.160775 3.509879 16 17 18 19 20 16 C 0.000000 17 C 1.390262 0.000000 18 C 2.440396 1.399487 0.000000 19 C 2.793280 2.388624 1.383949 0.000000 20 C 2.400245 2.732873 2.385290 1.369105 0.000000 21 C 3.577349 4.714388 5.021432 4.299154 3.021371 22 C 4.541694 5.717082 6.142188 5.526802 4.324745 23 C 6.510545 7.709468 8.311161 7.853418 6.714025 24 C 6.612204 7.704156 8.076679 7.453577 6.353133 25 C 7.920966 8.924689 9.177271 8.492767 7.468232 26 C 9.047673 10.087801 10.433282 9.816961 8.784038 27 C 10.276134 11.254113 11.509086 10.848703 9.870993 28 C 10.515908 11.393035 11.478087 10.725080 9.827732 29 C 9.569661 10.382679 10.353863 9.531234 8.675413 30 C 8.241071 9.110782 9.150033 8.346001 7.422739 31 C 11.878396 12.708006 12.731882 11.959222 11.113562 32 H 5.086799 5.350592 5.607749 5.500270 5.186380 33 H 4.358687 5.511963 6.416183 6.292373 5.292061 34 H 1.082538 2.132491 3.405126 3.874418 3.400843 35 H 3.406355 2.145809 1.088919 2.178492 3.389389 36 H 3.964628 4.882194 4.880213 3.925427 2.708442 37 H 7.372428 8.577871 9.257062 8.868212 7.743488 38 H 9.091523 10.199426 10.682020 10.153554 9.079268 39 H 11.157036 12.159354 12.474580 11.856117 10.867315 40 H 9.982540 10.698358 10.529950 9.644289 8.878609 41 H 7.575319 8.376692 8.302969 7.427120 6.542756 42 H 4.073669 5.031799 5.119096 4.191487 2.939365 43 H 4.482062 5.720629 6.187111 5.509143 4.195365 21 22 23 24 25 21 C 0.000000 22 C 1.384313 0.000000 23 C 3.812248 2.442914 0.000000 24 C 3.544659 2.237798 1.404706 0.000000 25 C 4.824441 3.621816 2.559953 1.475984 0.000000 26 C 6.047857 4.752133 3.027853 2.515688 1.405314 27 C 7.248371 6.011928 4.415724 3.788299 2.428664 28 C 7.444482 6.358831 5.233920 4.281414 2.805615 29 C 6.494453 5.570047 4.983928 3.769671 2.428677 30 C 5.125542 4.182720 3.806495 2.488451 1.405937 31 C 8.827054 7.775756 6.641355 5.714274 4.238493 32 H 6.658869 7.860147 9.906096 10.067391 11.413354 33 H 4.677063 5.291561 6.631307 7.235281 8.682433 34 H 3.900315 4.642132 6.317454 6.646926 8.020388 35 H 6.056111 7.137683 9.257458 8.990272 10.030728 36 H 1.083978 2.089027 4.476132 3.882178 4.940685 37 H 4.858821 3.505424 1.080651 2.237551 2.944579 38 H 6.231990 4.867826 2.720750 2.752331 2.169503 39 H 8.183276 6.900368 5.067987 4.663162 3.411350 40 H 6.973051 6.209538 5.928937 4.636950 3.411829 41 H 4.495581 3.793464 4.082405 2.679217 2.152301 42 H 2.708183 3.896170 6.114325 5.919345 7.113712 43 H 2.761892 3.463956 5.201514 5.368519 6.683093 26 27 28 29 30 26 C 0.000000 27 C 1.388743 0.000000 28 C 2.417288 1.405092 0.000000 29 C 2.796597 2.433125 1.405670 0.000000 30 C 2.421985 2.796463 2.417120 1.388009 0.000000 31 C 3.726766 2.457643 1.432879 2.459519 3.727390 32 H 12.549435 13.802012 14.028332 13.027493 11.697066 33 H 9.534793 10.887944 11.451815 10.759647 9.389495 34 H 9.033198 10.316871 10.696516 9.862886 8.514164 35 H 11.283408 12.314226 12.230226 11.088981 9.938944 36 H 6.273301 7.347451 7.337813 6.239956 4.937883 37 H 2.890704 4.227174 5.280354 5.316384 4.325285 38 H 1.084079 2.131306 3.391579 3.880546 3.412428 39 H 2.149596 1.084048 2.160894 3.415098 3.880501 40 H 3.880796 3.414936 2.161198 1.084209 2.149445 41 H 3.400931 3.879662 3.401591 2.146999 1.083242 42 H 8.321606 9.472945 9.584392 8.560609 7.272084 43 H 7.697494 8.948532 9.308025 8.493628 7.166935 31 32 33 34 35 31 C 0.000000 32 H 15.390257 0.000000 33 H 12.872408 4.171016 0.000000 34 H 12.086007 5.293089 3.904759 0.000000 35 H 13.441285 6.254036 7.399036 4.271973 0.000000 36 H 8.657825 6.853359 5.460191 4.524604 5.861542 37 H 6.615198 10.743286 7.241525 7.072274 10.188957 38 H 4.587035 12.546121 9.263022 8.948740 11.560457 39 H 2.679196 14.682746 11.602115 11.130074 13.281402 40 H 2.681500 13.371608 11.389135 10.375843 11.207273 41 H 4.603655 10.956663 8.966984 7.961751 9.077724 42 H 10.909478 4.599708 3.845147 4.542597 6.154487 43 H 10.684513 5.144018 2.781073 4.539189 7.268511 36 37 38 39 40 36 H 0.000000 37 H 5.554023 0.000000 38 H 6.629404 2.218281 0.000000 39 H 8.348386 4.668047 2.452933 0.000000 40 H 6.561241 6.341176 4.964713 4.310100 0.000000 41 H 4.129224 4.810822 4.306956 4.963708 2.478658 42 H 2.693421 7.088800 8.495511 10.405214 8.896310 43 H 3.312554 6.033534 7.662358 9.770376 9.023675 41 42 43 41 H 0.000000 42 H 6.534861 0.000000 43 H 6.657160 1.781712 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099127 0.0577957 0.0546232 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4309561898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000385 -0.000070 0.000023 Rot= 1.000000 0.000003 -0.000010 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37828803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2930 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3194 3072. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634070 A.U. after 8 cycles NFock= 8 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 -0.000004853 0.000017006 0.000035624 2 9 -0.000003783 -0.000008059 -0.000018750 3 9 -0.000008028 -0.000003100 -0.000007001 4 8 0.000015650 0.000033007 -0.000019686 5 1 -0.000012947 0.000005368 -0.000017564 6 7 0.000007427 0.000025840 -0.000020128 7 7 -0.000003135 -0.000040627 -0.000017519 8 7 0.000013404 -0.000015494 0.000007078 9 7 0.000005420 0.000003077 0.000005186 10 7 -0.000019635 -0.000003576 -0.000007686 11 6 0.000007785 0.000031768 -0.000049897 12 6 -0.000021727 0.000012683 0.000056257 13 6 -0.000024049 -0.000015887 0.000016971 14 6 -0.000016949 -0.000007636 0.000017029 15 6 0.000017811 -0.000015826 0.000015099 16 6 0.000009213 0.000006952 0.000005633 17 6 -0.000006406 0.000031997 0.000015664 18 6 0.000005339 -0.000044424 -0.000000498 19 6 -0.000009347 0.000045930 -0.000001925 20 6 0.000020399 -0.000019375 0.000006977 21 6 0.000003012 -0.000005985 -0.000024712 22 6 -0.000008414 -0.000020509 0.000006681 23 6 0.000012922 -0.000004127 -0.000031836 24 6 -0.000015816 0.000012910 0.000028471 25 6 0.000002281 0.000012366 -0.000007258 26 6 0.000005371 0.000002462 -0.000021651 27 6 -0.000005799 0.000021239 0.000009709 28 6 -0.000013378 -0.000014643 -0.000015010 29 6 -0.000006551 0.000000795 0.000017861 30 6 0.000012693 -0.000031403 -0.000016295 31 6 0.000039140 0.000010125 0.000026555 32 1 0.000003523 0.000001123 -0.000010935 33 1 -0.000003523 -0.000004044 0.000008547 34 1 -0.000007740 -0.000009042 0.000004243 35 1 -0.000007056 0.000000729 -0.000002209 36 1 0.000003361 0.000004414 0.000006754 37 1 0.000001183 -0.000009459 0.000000492 38 1 -0.000000416 -0.000006165 -0.000002531 39 1 -0.000000456 -0.000000498 0.000002459 40 1 0.000000237 -0.000000720 0.000002387 41 1 0.000001595 0.000003700 -0.000004788 42 1 0.000003986 0.000002873 -0.000001641 43 1 0.000008257 -0.000005767 0.000003842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056257 RMS 0.000016560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056866 RMS 0.000012303 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= -2.82D-07 DEPred=-3.27D-07 R= 8.64D-01 Trust test= 8.64D-01 RLast= 4.05D-03 DXMaxT set to 1.23D-01 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00593 0.00872 0.01074 0.01086 Eigenvalues --- 0.01205 0.01457 0.01496 0.01595 0.01693 Eigenvalues --- 0.01732 0.01761 0.01842 0.01958 0.02004 Eigenvalues --- 0.02018 0.02021 0.02068 0.02083 0.02089 Eigenvalues --- 0.02093 0.02129 0.02130 0.02149 0.02162 Eigenvalues --- 0.02166 0.02201 0.02239 0.02278 0.02303 Eigenvalues --- 0.02394 0.02407 0.02448 0.02456 0.03379 Eigenvalues --- 0.04351 0.05441 0.05508 0.06807 0.07515 Eigenvalues --- 0.07902 0.08156 0.09438 0.12526 0.13166 Eigenvalues --- 0.15786 0.15846 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16068 Eigenvalues --- 0.16350 0.17627 0.20139 0.22028 0.22163 Eigenvalues --- 0.22673 0.22937 0.23286 0.23562 0.23661 Eigenvalues --- 0.23890 0.24047 0.24572 0.24854 0.24923 Eigenvalues --- 0.24999 0.25023 0.25097 0.25368 0.25776 Eigenvalues --- 0.26179 0.27023 0.29839 0.32290 0.33215 Eigenvalues --- 0.34350 0.34410 0.34998 0.35082 0.35251 Eigenvalues --- 0.35369 0.35379 0.35399 0.35544 0.35630 Eigenvalues --- 0.35856 0.35896 0.36132 0.36560 0.37487 Eigenvalues --- 0.38768 0.40290 0.40632 0.41179 0.41882 Eigenvalues --- 0.42781 0.43196 0.43850 0.44755 0.44980 Eigenvalues --- 0.45586 0.45880 0.46073 0.46203 0.47564 Eigenvalues --- 0.48288 0.49234 0.50499 0.50568 0.51676 Eigenvalues --- 0.52373 0.52899 0.53215 0.54654 0.54929 Eigenvalues --- 0.58793 0.64253 1.25559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.84222122D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32642 -0.10122 -0.15875 -0.05877 -0.00156 RFO-DIIS coefs: -0.00386 -0.00225 Iteration 1 RMS(Cart)= 0.00078563 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38351 -0.00001 0.00006 -0.00012 -0.00006 3.38345 R2 3.21047 -0.00002 0.00001 -0.00013 -0.00011 3.21035 R3 2.56073 0.00002 -0.00004 0.00008 0.00004 2.56077 R4 2.60929 -0.00001 -0.00002 0.00005 0.00003 2.60932 R5 1.83133 0.00001 -0.00006 0.00003 -0.00003 1.83130 R6 2.68323 -0.00004 0.00019 -0.00019 -0.00000 2.68323 R7 2.57954 0.00000 0.00003 -0.00001 0.00002 2.57956 R8 2.50142 0.00006 -0.00005 0.00012 0.00007 2.50149 R9 2.57720 0.00003 -0.00001 0.00004 0.00003 2.57723 R10 2.50193 0.00000 -0.00002 0.00002 -0.00000 2.50192 R11 2.55613 -0.00003 0.00003 -0.00008 -0.00005 2.55607 R12 2.73870 0.00002 -0.00003 0.00008 0.00005 2.73875 R13 2.54199 0.00001 -0.00002 0.00005 0.00003 2.54202 R14 2.54223 0.00000 0.00003 -0.00003 -0.00001 2.54223 R15 2.19916 -0.00000 0.00001 -0.00001 0.00001 2.19917 R16 2.04350 0.00001 -0.00002 0.00003 0.00001 2.04351 R17 2.04035 0.00001 -0.00002 0.00003 0.00001 2.04036 R18 2.94606 -0.00000 -0.00002 0.00003 0.00000 2.94606 R19 2.05453 0.00000 -0.00001 0.00001 -0.00000 2.05453 R20 2.06431 0.00001 -0.00003 0.00004 0.00001 2.06432 R21 2.97343 -0.00003 -0.00009 -0.00009 -0.00018 2.97325 R22 2.80561 0.00001 0.00002 -0.00002 0.00000 2.80561 R23 2.64845 -0.00000 -0.00002 0.00001 -0.00001 2.64844 R24 2.64305 0.00000 0.00007 -0.00004 0.00003 2.64309 R25 2.62721 0.00000 0.00001 -0.00001 -0.00000 2.62721 R26 2.04570 0.00001 -0.00000 0.00002 0.00002 2.04572 R27 2.64465 -0.00002 0.00007 -0.00011 -0.00004 2.64461 R28 2.61529 0.00002 -0.00003 0.00011 0.00007 2.61536 R29 2.05776 0.00001 -0.00001 0.00002 0.00001 2.05777 R30 2.58723 0.00003 -0.00007 0.00011 0.00003 2.58727 R31 2.61597 0.00002 -0.00003 0.00002 -0.00001 2.61597 R32 2.04842 0.00001 -0.00001 0.00002 0.00001 2.04843 R33 2.65451 0.00001 -0.00003 0.00008 0.00005 2.65456 R34 2.04213 0.00001 -0.00002 0.00003 0.00001 2.04214 R35 2.78921 -0.00002 0.00004 -0.00007 -0.00003 2.78918 R36 2.65566 -0.00001 0.00001 -0.00002 -0.00001 2.65565 R37 2.65684 -0.00002 0.00002 -0.00006 -0.00004 2.65680 R38 2.62434 0.00002 -0.00001 0.00005 0.00004 2.62439 R39 2.04861 0.00001 -0.00003 0.00002 -0.00001 2.04861 R40 2.65524 -0.00001 0.00001 -0.00004 -0.00002 2.65521 R41 2.04855 0.00000 -0.00002 0.00001 -0.00001 2.04855 R42 2.65633 -0.00001 0.00002 -0.00002 -0.00000 2.65633 R43 2.70775 0.00001 -0.00004 0.00005 0.00002 2.70776 R44 2.62296 0.00002 -0.00003 0.00006 0.00003 2.62299 R45 2.04886 0.00000 -0.00001 0.00000 -0.00001 2.04885 R46 2.04703 0.00001 -0.00001 0.00002 0.00001 2.04704 A1 1.55037 0.00001 -0.00002 0.00004 0.00003 1.55040 A2 1.90655 -0.00001 0.00002 -0.00007 -0.00004 1.90650 A3 1.78899 0.00003 -0.00007 0.00013 0.00006 1.78905 A4 1.78500 0.00004 -0.00007 0.00018 0.00011 1.78511 A5 1.91132 -0.00002 0.00002 -0.00007 -0.00005 1.91128 A6 2.11179 0.00003 -0.00004 0.00013 0.00009 2.11188 A7 2.25977 -0.00001 0.00002 -0.00006 -0.00004 2.25973 A8 1.96452 0.00000 0.00001 0.00001 0.00002 1.96454 A9 2.01162 -0.00005 0.00009 -0.00020 -0.00012 2.01150 A10 2.15017 0.00002 -0.00004 0.00008 0.00004 2.15020 A11 2.12138 0.00003 -0.00005 0.00013 0.00008 2.12146 A12 1.92784 -0.00001 0.00003 -0.00003 -0.00000 1.92783 A13 2.21393 0.00001 0.00002 0.00004 0.00006 2.21399 A14 2.14142 -0.00000 -0.00005 -0.00001 -0.00006 2.14137 A15 1.96877 0.00000 0.00000 0.00001 0.00001 1.96878 A16 1.87596 -0.00000 0.00002 -0.00006 -0.00005 1.87591 A17 1.90518 -0.00000 0.00003 -0.00002 0.00000 1.90518 A18 1.91710 0.00000 0.00004 -0.00000 0.00004 1.91714 A19 1.88269 0.00000 -0.00003 0.00006 0.00003 1.88272 A20 1.91393 -0.00000 -0.00006 0.00002 -0.00004 1.91389 A21 1.83139 -0.00000 -0.00002 -0.00002 -0.00004 1.83135 A22 1.95082 -0.00003 0.00011 -0.00020 -0.00009 1.95073 A23 1.95480 0.00003 -0.00019 0.00016 -0.00002 1.95477 A24 1.93466 0.00001 0.00009 0.00002 0.00011 1.93477 A25 1.93048 -0.00001 0.00000 0.00002 0.00002 1.93050 A26 1.86324 0.00000 0.00001 0.00002 0.00003 1.86327 A27 2.09772 -0.00003 0.00010 -0.00010 0.00000 2.09772 A28 2.12473 0.00003 -0.00004 0.00013 0.00008 2.12481 A29 2.05956 -0.00000 -0.00006 -0.00002 -0.00008 2.05949 A30 2.07733 0.00000 0.00008 -0.00004 0.00004 2.07737 A31 2.13379 -0.00000 0.00000 0.00003 0.00003 2.13382 A32 2.07069 -0.00000 -0.00007 0.00001 -0.00006 2.07063 A33 2.06394 0.00000 -0.00002 0.00001 -0.00001 2.06393 A34 2.08806 -0.00000 0.00006 -0.00003 0.00003 2.08810 A35 2.12993 0.00000 -0.00005 0.00003 -0.00002 2.12990 A36 2.06332 0.00001 -0.00004 0.00013 0.00008 2.06340 A37 2.07041 -0.00001 -0.00000 -0.00008 -0.00009 2.07032 A38 2.14803 -0.00000 0.00004 -0.00004 0.00000 2.14803 A39 2.09594 -0.00002 0.00008 -0.00024 -0.00016 2.09579 A40 2.05279 0.00000 -0.00001 -0.00005 -0.00007 2.05272 A41 2.09266 -0.00000 0.00003 -0.00008 -0.00005 2.09261 A42 2.13696 0.00000 -0.00002 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A61 2.09117 0.00000 -0.00002 0.00002 0.00000 2.09117 A62 2.09882 0.00000 -0.00001 0.00001 0.00000 2.09882 A63 2.09320 -0.00000 0.00002 -0.00003 -0.00000 2.09319 A64 2.09288 -0.00001 0.00002 -0.00002 -0.00000 2.09288 A65 2.09418 0.00000 -0.00001 0.00002 0.00000 2.09419 A66 2.09612 0.00000 -0.00001 0.00001 -0.00000 2.09612 A67 2.09112 0.00000 -0.00002 0.00001 -0.00001 2.09111 A68 2.09262 -0.00000 0.00002 -0.00002 -0.00000 2.09262 A69 2.09945 0.00000 -0.00000 0.00001 0.00001 2.09945 A70 2.10740 0.00000 0.00001 -0.00000 0.00001 2.10741 A71 2.07906 -0.00000 0.00001 -0.00000 0.00000 2.07906 A72 2.09673 -0.00000 -0.00001 0.00000 -0.00001 2.09672 A73 3.14122 -0.00000 -0.00018 0.00014 -0.00004 3.14119 A74 3.14205 -0.00004 0.00021 -0.00162 -0.00141 3.14064 D1 -0.00624 0.00000 0.00001 0.00004 0.00005 -0.00619 D2 3.08782 -0.00000 0.00007 0.00004 0.00011 3.08794 D3 0.00048 -0.00000 -0.00004 0.00005 0.00001 0.00049 D4 3.13540 -0.00000 0.00002 0.00002 0.00003 3.13543 D5 -2.91259 0.00001 0.00084 0.00018 0.00102 -2.91157 D6 -0.81456 0.00001 0.00099 0.00008 0.00107 -0.81349 D7 1.27547 0.00001 0.00095 0.00008 0.00103 1.27651 D8 0.00238 0.00000 0.00003 -0.00013 -0.00010 0.00228 D9 3.13683 -0.00000 0.00002 -0.00000 0.00002 3.13684 D10 -0.00419 -0.00000 -0.00000 -0.00001 -0.00002 -0.00421 D11 3.13666 -0.00000 0.00006 0.00000 0.00006 3.13672 D12 -0.00299 -0.00000 0.00003 -0.00020 -0.00017 -0.00316 D13 -3.12066 0.00000 0.00008 -0.00009 -0.00001 -3.12067 D14 0.00036 0.00000 -0.00004 0.00021 0.00017 0.00053 D15 -3.13421 0.00000 -0.00003 0.00009 0.00005 -3.13416 D16 0.00477 0.00000 -0.00002 0.00014 0.00012 0.00489 D17 -3.13612 0.00000 -0.00008 0.00013 0.00005 -3.13607 D18 3.11979 0.00000 -0.00007 0.00002 -0.00005 3.11974 D19 -0.02109 -0.00000 -0.00013 0.00000 -0.00013 -0.02122 D20 1.79355 -0.00000 -0.00013 -0.00018 -0.00031 1.79323 D21 -0.32230 -0.00000 -0.00020 -0.00014 -0.00034 -0.32264 D22 -2.39702 -0.00000 -0.00015 -0.00011 -0.00027 -2.39729 D23 -1.31883 -0.00000 -0.00008 -0.00004 -0.00012 -1.31895 D24 2.84850 -0.00000 -0.00014 -0.00000 -0.00015 2.84836 D25 0.77378 0.00000 -0.00010 0.00002 -0.00007 0.77371 D26 0.01052 -0.00000 0.00003 -0.00013 -0.00010 0.01042 D27 -3.08557 -0.00000 -0.00003 -0.00013 -0.00016 -3.08573 D28 -0.01038 0.00000 -0.00006 0.00017 0.00011 -0.01027 D29 3.14017 0.00000 -0.00004 0.00009 0.00005 3.14021 D30 1.12738 -0.00002 0.00016 -0.00001 0.00015 1.12753 D31 -0.98133 0.00001 -0.00001 0.00023 0.00022 -0.98111 D32 -3.04458 0.00001 -0.00008 0.00018 0.00011 -3.04447 D33 -3.06350 -0.00002 0.00021 -0.00009 0.00013 -3.06337 D34 1.11098 0.00001 0.00005 0.00015 0.00020 1.11117 D35 -0.95227 0.00001 -0.00002 0.00011 0.00009 -0.95218 D36 -0.97814 -0.00002 0.00014 -0.00003 0.00011 -0.97802 D37 -3.08685 0.00001 -0.00003 0.00021 0.00019 -3.08667 D38 1.13309 0.00001 -0.00009 0.00017 0.00007 1.13316 D39 -0.04191 0.00001 -0.00010 0.00036 0.00026 -0.04165 D40 -3.13041 0.00001 -0.00011 0.00018 0.00007 -3.13033 D41 1.99454 0.00000 -0.00000 0.00023 0.00022 1.99476 D42 -1.09396 -0.00000 -0.00001 0.00004 0.00003 -1.09393 D43 -2.18500 -0.00000 0.00005 0.00027 0.00032 -2.18468 D44 1.00969 -0.00000 0.00004 0.00009 0.00013 1.00982 D45 0.12391 0.00001 -0.00026 -0.00010 -0.00037 0.12354 D46 -3.01524 0.00001 -0.00020 -0.00014 -0.00034 -3.01558 D47 -1.91235 0.00000 -0.00012 -0.00020 -0.00031 -1.91266 D48 1.23169 0.00000 -0.00005 -0.00023 -0.00028 1.23140 D49 2.26451 -0.00001 -0.00023 -0.00024 -0.00047 2.26404 D50 -0.87464 -0.00001 -0.00017 -0.00027 -0.00044 -0.87508 D51 -3.11022 -0.00000 -0.00010 -0.00006 -0.00017 -3.11039 D52 -0.02567 0.00000 -0.00003 0.00003 -0.00001 -0.02568 D53 -0.01977 0.00000 -0.00010 0.00012 0.00002 -0.01975 D54 3.06478 0.00000 -0.00003 0.00020 0.00018 3.06496 D55 0.05302 -0.00000 0.00029 -0.00016 0.00013 0.05315 D56 -3.13110 0.00000 0.00020 0.00014 0.00034 -3.13076 D57 -3.03660 -0.00000 0.00028 -0.00033 -0.00006 -3.03665 D58 0.06247 0.00000 0.00019 -0.00004 0.00015 0.06262 D59 -3.13838 -0.00001 0.00009 -0.00026 -0.00017 -3.13855 D60 -0.05078 -0.00000 -0.00007 -0.00005 -0.00013 -0.05091 D61 0.05817 -0.00001 0.00002 -0.00034 -0.00032 0.05785 D62 -3.13741 -0.00000 -0.00014 -0.00014 -0.00028 -3.13769 D63 -3.11665 0.00000 -0.00001 0.00012 0.00011 -3.11653 D64 0.08066 0.00001 0.00004 0.00016 0.00019 0.08086 D65 0.07966 0.00000 0.00015 -0.00008 0.00007 0.07973 D66 -3.00621 0.00000 0.00020 -0.00005 0.00015 -3.00606 D67 -0.03692 0.00000 -0.00006 0.00016 0.00010 -0.03682 D68 3.04631 0.00000 -0.00012 0.00013 0.00001 3.04633 D69 3.06437 -0.00000 -0.00020 0.00020 -0.00000 3.06437 D70 -0.03375 -0.00000 -0.00011 -0.00011 -0.00022 -0.03397 D71 0.06637 0.00000 -0.00006 -0.00002 -0.00008 0.06629 D72 -3.12702 0.00000 0.00001 -0.00002 -0.00001 -3.12704 D73 -3.07763 0.00001 -0.00012 0.00001 -0.00011 -3.07774 D74 0.01216 0.00000 -0.00006 0.00001 -0.00004 0.01212 D75 0.00545 -0.00000 0.00007 -0.00013 -0.00007 0.00538 D76 3.13755 -0.00000 0.00005 -0.00006 -0.00000 3.13754 D77 -3.12884 -0.00000 0.00000 -0.00010 -0.00010 -3.12893 D78 0.00326 -0.00000 -0.00001 -0.00002 -0.00003 0.00323 D79 -3.08574 -0.00000 -0.00032 -0.00023 -0.00054 -3.08628 D80 0.05579 -0.00000 -0.00032 -0.00021 -0.00054 0.05525 D81 0.06585 -0.00001 -0.00030 -0.00031 -0.00061 0.06524 D82 -3.07581 -0.00000 -0.00031 -0.00029 -0.00060 -3.07641 D83 -3.13930 0.00000 -0.00001 0.00000 -0.00001 -3.13931 D84 0.00713 -0.00000 -0.00003 -0.00002 -0.00006 0.00707 D85 0.00235 -0.00000 -0.00000 -0.00001 -0.00002 0.00234 D86 -3.13440 -0.00000 -0.00003 -0.00004 -0.00007 -3.13447 D87 3.13951 -0.00000 0.00001 -0.00001 0.00000 3.13951 D88 -0.00101 -0.00000 0.00001 -0.00000 0.00001 -0.00100 D89 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00213 D90 3.14052 0.00000 0.00001 0.00001 0.00002 3.14054 D91 -0.00085 -0.00000 0.00001 -0.00002 -0.00001 -0.00086 D92 -3.14079 0.00000 -0.00001 0.00001 -0.00000 -3.14080 D93 3.13601 0.00000 0.00003 0.00001 0.00004 3.13605 D94 -0.00394 0.00000 0.00002 0.00003 0.00005 -0.00389 D95 -0.00090 0.00000 -0.00001 0.00005 0.00004 -0.00086 D96 3.14130 0.00000 -0.00001 0.00007 0.00006 3.14135 D97 3.13905 0.00000 0.00001 0.00003 0.00003 3.13909 D98 -0.00194 0.00000 0.00000 0.00005 0.00005 -0.00189 D99 0.00111 -0.00000 0.00001 -0.00005 -0.00005 0.00106 D100 -3.14105 -0.00000 0.00001 -0.00002 -0.00001 -3.14107 D101 -3.14109 -0.00000 0.00001 -0.00007 -0.00006 -3.14115 D102 -0.00006 -0.00000 0.00001 -0.00004 -0.00003 -0.00009 D103 0.00043 0.00000 -0.00000 0.00002 0.00002 0.00045 D104 3.14094 0.00000 -0.00001 0.00002 0.00001 3.14095 D105 -3.14059 -0.00000 -0.00001 -0.00001 -0.00001 -3.14061 D106 -0.00008 -0.00000 -0.00001 -0.00001 -0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003968 0.000006 NO RMS Displacement 0.000786 0.000004 NO Predicted change in Energy=-9.206339D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175019 5.329537 7.729518 2 9 0 -0.351472 7.445440 1.380643 3 9 0 2.912265 10.178032 4.807650 4 8 0 2.680443 5.922347 5.015102 5 1 0 1.731111 5.731437 4.977193 6 7 0 5.247674 6.053715 1.652080 7 7 0 4.963388 8.132747 2.520937 8 7 0 4.760179 7.180472 3.475853 9 7 0 1.860135 7.715723 8.755962 10 7 0 -0.061016 9.162083 15.994391 11 6 0 5.251427 7.404250 1.453605 12 6 0 4.931492 5.953223 2.933561 13 6 0 4.387484 7.546537 4.827710 14 6 0 2.871662 7.325592 5.117391 15 6 0 1.983466 8.112376 4.084145 16 6 0 1.174445 7.415922 3.176058 17 6 0 0.428115 8.134396 2.248905 18 6 0 0.412881 9.533684 2.232405 19 6 0 1.242938 10.207685 3.111127 20 6 0 2.018545 9.507820 3.996068 21 6 0 2.516911 7.838496 6.464726 22 6 0 2.177292 7.114916 7.594949 23 6 0 1.751377 5.488247 9.367021 24 6 0 1.628856 6.835213 9.746422 25 6 0 1.268399 7.314062 11.095220 26 6 0 1.084468 6.425149 12.168017 27 6 0 0.742777 6.895762 13.429145 28 6 0 0.579192 8.275370 13.639312 29 6 0 0.762814 9.173418 12.573619 30 6 0 1.103995 8.692604 11.317025 31 6 0 0.226389 8.764962 14.938925 32 1 0 5.478058 7.861993 0.500456 33 1 0 4.816070 5.042926 3.502608 34 1 0 1.148926 6.334399 3.136504 35 1 0 -0.286765 10.039917 1.569092 36 1 0 2.518525 8.915048 6.591435 37 1 0 1.604063 4.609889 9.979070 38 1 0 1.210538 5.357273 12.030297 39 1 0 0.603524 6.203119 14.251340 40 1 0 0.637006 10.237957 12.736173 41 1 0 1.246183 9.379957 10.491948 42 1 0 4.640166 8.595216 4.963546 43 1 0 4.956054 6.937088 5.533839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.153210 0.000000 3 F 5.708656 5.464743 0.000000 4 O 2.823992 4.972083 4.267040 0.000000 5 H 2.816712 4.495568 4.603920 0.969080 0.000000 6 N 6.848423 5.775899 5.694009 4.232949 4.850408 7 N 6.539289 5.479087 3.690440 4.039624 4.716683 8 N 5.310619 5.530740 3.764815 2.877059 3.678176 9 N 2.616605 7.704517 4.770651 4.228845 4.270027 10 N 9.380639 14.717094 11.619627 11.770992 11.677315 11 C 7.290803 5.603525 4.941170 4.635759 5.254199 12 C 5.566716 5.705083 5.043658 3.066103 3.803690 13 C 4.269729 5.860904 3.016859 2.363704 3.220754 14 C 3.360469 4.936218 2.869495 1.419903 1.965158 15 C 4.590167 3.633959 2.377617 2.479654 2.555404 16 C 5.107656 2.356440 3.648474 2.807290 2.528133 17 C 6.399690 1.355099 4.110307 4.197379 3.862068 18 C 7.141305 2.381281 3.646093 5.091856 4.871209 19 C 6.781935 3.628597 2.380278 4.904657 4.874148 20 C 5.605460 4.087889 1.380792 3.785783 3.912326 21 C 2.830453 5.850642 2.894069 2.408273 2.696281 22 C 1.790445 6.717254 4.206174 2.886346 2.994285 23 C 1.698846 8.487332 6.643012 4.471108 4.396605 24 C 2.575510 8.618604 6.100250 4.931992 4.896357 25 C 4.011016 9.849581 7.101983 6.395199 6.336329 26 C 4.699994 10.930250 8.461677 7.346029 7.253091 27 C 6.081951 12.110571 9.476822 8.688970 8.588827 28 C 6.793398 12.321927 9.330681 9.183080 9.101143 29 C 6.343112 11.380258 8.120325 8.448547 8.395863 30 C 5.032646 10.119560 6.917247 7.062135 7.025329 31 C 8.220392 13.634591 10.576078 10.610612 10.521528 32 H 8.341627 5.910301 5.522612 5.654282 6.214504 33 H 4.992400 6.080978 5.630001 2.760783 3.487896 34 H 4.812317 2.562938 4.547044 2.458549 2.022533 35 H 8.136271 2.602117 4.554242 6.134631 5.852348 36 H 3.777449 6.127722 2.220821 3.386340 3.655294 37 H 2.429891 9.262689 7.710979 5.246153 5.127649 38 H 4.407686 10.964280 8.848854 7.189777 7.082179 39 H 6.765124 12.965732 10.503023 9.471035 9.354343 40 H 7.178069 11.735557 8.248750 9.078274 9.039223 41 H 4.989956 9.450436 5.976956 6.633853 6.630187 42 H 4.938847 6.251050 2.348457 3.314725 4.082159 43 H 3.890936 6.758498 3.899762 2.545033 3.487651 6 7 8 9 10 6 N 0.000000 7 N 2.271146 0.000000 8 N 2.198495 1.363813 0.000000 9 N 8.043807 6.977078 6.047834 0.000000 10 N 15.605961 14.416592 13.560401 7.627426 0.000000 11 C 1.365046 1.323962 2.093058 8.057438 15.580324 12 C 1.323731 2.218468 1.352616 6.814689 14.345981 13 C 3.612902 2.448776 1.449282 4.674108 12.128228 14 C 4.389930 3.430508 2.506432 3.796654 11.414132 15 C 4.561587 3.365110 2.991421 4.690247 12.129953 16 C 4.557336 3.911407 3.605940 5.629865 12.995580 17 C 5.283331 4.543424 4.602407 6.675909 13.792526 18 C 5.985164 4.770009 5.097330 6.925050 13.775156 19 C 5.951655 4.300632 4.654893 6.201207 12.991231 20 C 5.277536 3.569164 3.633693 5.088546 12.182113 21 C 5.814127 4.650301 3.794549 2.386670 9.960528 22 C 6.772820 5.877406 4.862361 1.345179 8.930371 23 C 8.489061 8.011196 6.828058 2.312330 7.791269 24 C 8.900840 8.062898 7.017436 1.345288 6.878017 25 C 10.324534 9.372380 8.382430 2.446143 5.402259 26 C 11.316147 10.536985 9.467580 3.729525 4.841908 27 C 12.637341 11.761491 10.737252 4.874368 3.516074 28 C 13.054662 11.952396 11.044245 5.079481 2.596637 29 C 12.211738 10.944598 10.135093 4.231253 3.518594 30 C 10.841816 9.621825 8.782836 2.843429 4.843079 31 C 14.460443 13.305836 12.428510 6.480668 1.163751 32 H 2.156196 2.102507 3.135731 9.014662 16.505562 33 H 2.152308 3.245362 2.138444 6.593870 14.028473 34 H 4.368299 4.261819 3.724533 5.830281 13.220628 35 H 6.821049 5.666340 6.106047 7.852526 14.453747 36 H 6.327140 4.812307 4.211961 2.560671 9.753494 37 H 9.203223 8.906141 7.672079 3.347801 7.725221 38 H 11.157549 10.593161 9.439413 4.087240 5.639811 39 H 13.428767 12.662315 11.590690 5.836627 3.497901 40 H 12.713113 11.291613 10.587837 4.868243 3.501532 41 H 10.257635 8.883139 8.149324 2.481987 5.659780 42 H 4.218306 2.506928 2.056486 4.783774 12.004248 43 H 3.991672 3.241486 2.081564 4.535754 11.812905 11 12 13 14 15 11 C 0.000000 12 C 2.097167 0.000000 13 C 3.485861 2.534243 0.000000 14 C 4.369531 3.300819 1.558990 0.000000 15 C 4.254498 3.831010 2.579218 1.573379 0.000000 16 C 4.425920 4.039021 3.615056 2.580209 1.401494 17 C 4.942667 5.050413 4.761556 3.853998 2.405765 18 C 5.343459 5.807681 5.146050 4.386847 2.813502 19 C 5.164747 5.633596 4.462795 3.870956 2.425998 20 C 4.619594 4.716920 3.185927 2.597555 1.398661 21 C 5.725162 4.674781 2.502820 1.484664 2.454942 22 C 6.873874 5.537480 3.567753 2.581633 3.654893 23 C 8.862482 7.191574 5.638348 4.763426 5.903279 24 C 9.067394 7.622360 5.684166 4.817983 5.815348 25 C 10.432325 9.048912 7.004601 6.189105 7.092518 26 C 11.537800 10.014863 8.126964 7.329132 8.306860 27 C 12.806250 11.339796 9.364405 8.590818 9.505182 28 C 13.079759 11.787619 9.626974 8.875845 9.659181 29 C 12.121565 10.985365 8.705406 7.965993 8.642163 30 C 10.777204 9.614385 7.362472 6.590055 7.309220 31 C 14.455325 13.197447 11.001634 10.272866 11.015418 32 H 1.081380 3.140404 4.473699 5.328894 5.011755 33 H 3.156549 1.079712 2.864899 3.405702 4.217031 34 H 4.561497 3.807136 3.849379 2.806100 2.180753 35 H 6.134464 6.767056 6.219657 5.471165 3.898058 36 H 6.012368 5.289126 2.911453 2.196333 2.686461 37 H 9.684797 7.906676 6.550409 5.711197 6.867424 38 H 11.505882 9.846383 8.170871 7.377119 8.445670 39 H 13.668495 12.119648 10.243434 9.478049 10.436539 40 H 12.514756 11.527911 9.157162 8.457032 9.010474 41 H 10.081520 9.080375 6.731478 5.979001 6.573454 42 H 3.756559 3.344523 1.087211 2.182480 2.839813 43 H 4.117499 2.780294 1.092391 2.160799 3.509871 16 17 18 19 20 16 C 0.000000 17 C 1.390261 0.000000 18 C 2.440364 1.399468 0.000000 19 C 2.793358 2.388700 1.383988 0.000000 20 C 2.400199 2.732826 2.385232 1.369123 0.000000 21 C 3.577166 4.714209 5.021269 4.299150 3.021470 22 C 4.541245 5.716568 6.141699 5.526563 4.324712 23 C 6.509747 7.708482 8.310227 7.852886 6.713828 24 C 6.611610 7.703403 8.075939 7.453163 6.353051 25 C 7.920375 8.923918 9.176499 8.492317 7.468150 26 C 9.046826 10.086680 10.432181 9.816310 8.783855 27 C 10.275344 11.253043 11.508017 10.848064 9.870835 28 C 10.515353 11.392281 11.477305 10.724602 9.827656 29 C 9.569346 10.382260 10.353403 9.530949 8.675430 30 C 8.240766 9.110391 9.149611 8.345750 7.422762 31 C 11.877868 12.707278 12.731118 11.958747 11.113496 32 H 5.087132 5.351000 5.608049 5.500374 5.186161 33 H 4.358804 5.512087 6.416260 6.292476 5.291967 34 H 1.082547 2.132461 3.405082 3.874510 3.400836 35 H 3.406292 2.145742 1.088926 2.178533 3.389364 36 H 3.964685 4.882294 4.880326 3.925630 2.708743 37 H 7.371524 8.576739 9.255998 8.867603 7.743245 38 H 9.090483 10.198050 10.680700 10.152790 9.079028 39 H 11.156106 12.158085 12.473324 11.855368 10.867104 40 H 9.982410 10.698196 10.529738 9.644148 8.878693 41 H 7.575277 8.376659 8.302896 7.427090 6.542886 42 H 4.073950 5.032197 5.119550 4.191977 2.939686 43 H 4.482073 5.720714 6.187261 5.509408 4.195517 21 22 23 24 25 21 C 0.000000 22 C 1.384310 0.000000 23 C 3.812222 2.442887 0.000000 24 C 3.544679 2.237822 1.404732 0.000000 25 C 4.824448 3.621829 2.559989 1.475969 0.000000 26 C 6.047890 4.752156 3.027892 2.515678 1.405307 27 C 7.248409 6.011963 4.415793 3.788305 2.428674 28 C 7.444481 6.358844 5.233980 4.281407 2.805623 29 C 6.494417 5.570039 4.983976 3.769653 2.428680 30 C 5.125490 4.182692 3.806511 2.488409 1.405917 31 C 8.827054 7.775773 6.641428 5.714275 4.238509 32 H 6.658938 7.860344 9.906503 10.067696 11.413610 33 H 4.677123 5.291838 6.631892 7.235733 8.682844 34 H 3.900096 4.641603 6.316507 6.646214 8.019674 35 H 6.055913 7.137098 9.256318 8.989352 10.029753 36 H 1.083985 2.089009 4.476088 3.882161 4.940654 37 H 4.858788 3.505394 1.080657 2.237589 2.944659 38 H 6.232067 4.867878 2.720790 2.752341 2.169502 39 H 8.183329 6.900410 5.068055 4.663168 3.411355 40 H 6.972984 6.209512 5.928976 4.636922 3.411824 41 H 4.495484 3.793412 4.082412 2.679174 2.152290 42 H 2.708205 3.896321 6.114651 5.919586 7.113902 43 H 2.761975 3.464292 5.202151 5.369029 6.683552 26 27 28 29 30 26 C 0.000000 27 C 1.388767 0.000000 28 C 2.417298 1.405079 0.000000 29 C 2.796597 2.433113 1.405670 0.000000 30 C 2.421966 2.796456 2.417130 1.388026 0.000000 31 C 3.726789 2.457641 1.432887 2.459524 3.727410 32 H 12.549905 13.802444 14.028517 13.027457 11.697030 33 H 9.535445 10.888565 11.452187 10.759790 9.389609 34 H 9.032199 10.315936 10.695837 9.862467 8.513758 35 H 11.282023 12.312860 12.229216 11.088375 9.938394 36 H 6.273308 7.347454 7.337764 6.239857 4.937771 37 H 2.890785 4.227298 5.280481 5.316501 4.325362 38 H 1.084076 2.131320 3.391580 3.880543 3.412409 39 H 2.149613 1.084044 2.160878 3.415083 3.880491 40 H 3.880790 3.414918 2.161192 1.084203 2.149459 41 H 3.400919 3.879660 3.401601 2.147012 1.083247 42 H 8.322054 9.473338 9.584504 8.560455 7.271911 43 H 7.698284 8.949260 9.308416 8.493700 7.166968 31 32 33 34 35 31 C 0.000000 32 H 15.390411 0.000000 33 H 12.872764 4.171125 0.000000 34 H 12.085357 5.293740 3.905109 0.000000 35 H 13.440285 6.254480 7.399143 4.271868 0.000000 36 H 8.657771 6.853304 5.460118 4.524610 5.861647 37 H 6.615344 10.743749 7.242173 7.071195 10.187648 38 H 4.587048 12.546815 9.263917 8.947520 11.558801 39 H 2.679187 14.683315 11.602880 11.128983 13.279798 40 H 2.681499 13.371378 11.389102 10.375619 11.206974 41 H 4.603672 10.956408 8.966872 7.961623 9.077601 42 H 10.909556 4.599875 3.845003 4.542922 6.155008 43 H 10.684872 5.144209 2.780889 4.539237 7.268694 36 37 38 39 40 36 H 0.000000 37 H 5.553982 0.000000 38 H 6.629466 2.218327 0.000000 39 H 8.348409 4.668163 2.452947 0.000000 40 H 6.561098 6.341291 4.964703 4.310078 0.000000 41 H 4.129043 4.810891 4.306945 4.963702 2.478670 42 H 2.693265 7.089164 8.496210 10.405754 8.895932 43 H 3.312459 6.034218 7.663463 9.771287 9.023498 41 42 43 41 H 0.000000 42 H 6.534383 0.000000 43 H 6.656846 1.781687 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099002 0.0577958 0.0546258 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4329565521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000808 -0.000520 0.000315 Rot= 1.000000 0.000010 -0.000001 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2505 1747. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634076 A.U. after 8 cycles NFock= 8 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 0.000002382 0.000007457 0.000006283 2 9 -0.000001820 0.000001587 -0.000004831 3 9 -0.000008666 -0.000010881 -0.000009275 4 8 0.000025423 0.000022826 -0.000010187 5 1 -0.000023112 -0.000003715 -0.000004639 6 7 0.000012476 0.000002172 -0.000006428 7 7 0.000014917 0.000008105 0.000008447 8 7 -0.000002488 -0.000001999 -0.000019602 9 7 -0.000003430 0.000005447 0.000001752 10 7 0.000031738 -0.000000807 -0.000003227 11 6 -0.000025188 -0.000008432 0.000004434 12 6 -0.000002544 0.000006407 0.000015440 13 6 -0.000013743 0.000007860 0.000000632 14 6 0.000003131 -0.000036893 0.000017343 15 6 -0.000006384 0.000020910 -0.000001245 16 6 -0.000001736 -0.000009742 0.000000499 17 6 0.000001930 0.000018745 0.000012801 18 6 0.000002358 -0.000020513 0.000000011 19 6 -0.000012563 0.000011937 -0.000017068 20 6 0.000023106 -0.000007238 0.000029174 21 6 0.000005418 0.000009065 -0.000020033 22 6 -0.000006750 -0.000015726 0.000012292 23 6 0.000003125 -0.000001454 -0.000005183 24 6 -0.000002429 0.000004042 0.000006636 25 6 0.000004921 0.000003797 -0.000006338 26 6 -0.000004862 0.000006489 -0.000001368 27 6 0.000005557 0.000008314 -0.000007546 28 6 0.000025971 -0.000000206 -0.000002695 29 6 0.000003815 -0.000008128 0.000006339 30 6 0.000001206 -0.000006495 -0.000003075 31 6 -0.000057595 0.000000237 0.000006972 32 1 0.000000774 0.000000366 -0.000002736 33 1 -0.000001906 -0.000007176 -0.000001353 34 1 -0.000002080 -0.000002661 -0.000008296 35 1 -0.000002035 0.000004772 -0.000000529 36 1 0.000003309 0.000004693 0.000004228 37 1 0.000000764 -0.000005387 0.000001727 38 1 -0.000000849 -0.000007649 -0.000002703 39 1 0.000000949 -0.000003074 0.000004101 40 1 0.000001245 0.000003391 0.000002298 41 1 0.000000580 0.000001505 -0.000001954 42 1 0.000000263 0.000006229 0.000000164 43 1 0.000004821 -0.000008178 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057595 RMS 0.000011428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050397 RMS 0.000006535 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= -5.59D-08 DEPred=-9.21D-08 R= 6.07D-01 Trust test= 6.07D-01 RLast= 3.04D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00375 0.00872 0.01077 0.01088 Eigenvalues --- 0.01206 0.01460 0.01501 0.01593 0.01693 Eigenvalues --- 0.01733 0.01759 0.01946 0.01973 0.02000 Eigenvalues --- 0.02019 0.02024 0.02075 0.02084 0.02093 Eigenvalues --- 0.02128 0.02129 0.02146 0.02162 0.02166 Eigenvalues --- 0.02196 0.02240 0.02270 0.02301 0.02351 Eigenvalues --- 0.02401 0.02448 0.02451 0.03298 0.04067 Eigenvalues --- 0.04452 0.05484 0.05540 0.07082 0.07588 Eigenvalues --- 0.07981 0.08153 0.09415 0.12510 0.13192 Eigenvalues --- 0.15696 0.15838 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16073 0.16118 Eigenvalues --- 0.16307 0.17640 0.20116 0.22016 0.22148 Eigenvalues --- 0.22863 0.22954 0.23192 0.23562 0.23709 Eigenvalues --- 0.23882 0.24076 0.24502 0.24839 0.24964 Eigenvalues --- 0.25005 0.25035 0.25147 0.25770 0.25795 Eigenvalues --- 0.26063 0.27071 0.29561 0.32333 0.33272 Eigenvalues --- 0.34385 0.34561 0.34998 0.35060 0.35247 Eigenvalues --- 0.35368 0.35392 0.35428 0.35545 0.35622 Eigenvalues --- 0.35854 0.35895 0.36120 0.36816 0.37756 Eigenvalues --- 0.38721 0.40367 0.40680 0.41161 0.41888 Eigenvalues --- 0.42785 0.43445 0.43887 0.44692 0.44900 Eigenvalues --- 0.45463 0.45928 0.46084 0.46206 0.47638 Eigenvalues --- 0.48288 0.49198 0.50520 0.50628 0.51653 Eigenvalues --- 0.52379 0.53064 0.54161 0.54567 0.55025 Eigenvalues --- 0.58667 0.63750 1.25702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.01513453D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79343 0.56283 -0.19497 -0.12679 -0.03296 RFO-DIIS coefs: -0.00181 0.00066 -0.00039 Iteration 1 RMS(Cart)= 0.00038311 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38345 -0.00001 0.00003 -0.00007 -0.00003 3.38342 R2 3.21035 -0.00000 0.00001 -0.00005 -0.00005 3.21031 R3 2.56077 0.00000 -0.00003 0.00004 0.00002 2.56078 R4 2.60932 -0.00002 -0.00002 0.00002 -0.00000 2.60932 R5 1.83130 0.00002 -0.00005 0.00006 0.00001 1.83130 R6 2.68323 -0.00002 0.00013 -0.00015 -0.00002 2.68321 R7 2.57956 -0.00000 0.00002 -0.00002 0.00001 2.57957 R8 2.50149 0.00000 -0.00004 0.00007 0.00002 2.50151 R9 2.57723 -0.00000 -0.00001 0.00002 0.00001 2.57724 R10 2.50192 0.00000 -0.00001 0.00001 -0.00000 2.50192 R11 2.55607 -0.00000 0.00002 -0.00004 -0.00002 2.55605 R12 2.73875 -0.00000 -0.00002 0.00003 0.00002 2.73876 R13 2.54202 -0.00000 -0.00002 0.00002 0.00001 2.54203 R14 2.54223 -0.00001 0.00003 -0.00003 -0.00001 2.54222 R15 2.19917 -0.00001 0.00001 -0.00001 -0.00000 2.19917 R16 2.04351 0.00000 -0.00002 0.00003 0.00001 2.04352 R17 2.04036 0.00001 -0.00002 0.00003 0.00001 2.04037 R18 2.94606 -0.00001 -0.00001 0.00000 -0.00001 2.94605 R19 2.05453 0.00001 -0.00001 0.00001 0.00001 2.05454 R20 2.06432 0.00001 -0.00003 0.00004 0.00001 2.06433 R21 2.97325 0.00000 -0.00003 -0.00002 -0.00005 2.97321 R22 2.80561 -0.00000 -0.00001 0.00001 -0.00000 2.80561 R23 2.64844 0.00001 -0.00001 0.00002 0.00000 2.64844 R24 2.64309 -0.00001 0.00005 -0.00004 0.00001 2.64309 R25 2.62721 0.00000 0.00000 -0.00001 -0.00000 2.62721 R26 2.04572 0.00000 -0.00001 0.00002 0.00001 2.04573 R27 2.64461 -0.00001 0.00006 -0.00008 -0.00003 2.64459 R28 2.61536 -0.00000 -0.00002 0.00004 0.00002 2.61538 R29 2.05777 0.00000 -0.00001 0.00002 0.00001 2.05778 R30 2.58727 0.00002 -0.00005 0.00008 0.00003 2.58730 R31 2.61597 0.00001 -0.00003 0.00003 0.00001 2.61597 R32 2.04843 0.00001 -0.00001 0.00001 0.00001 2.04844 R33 2.65456 0.00001 -0.00002 0.00005 0.00002 2.65458 R34 2.04214 0.00001 -0.00001 0.00002 0.00001 2.04215 R35 2.78918 -0.00001 0.00003 -0.00005 -0.00002 2.78915 R36 2.65565 -0.00000 0.00001 -0.00002 -0.00001 2.65564 R37 2.65680 -0.00000 0.00002 -0.00003 -0.00001 2.65678 R38 2.62439 -0.00000 -0.00001 0.00002 0.00001 2.62440 R39 2.04861 0.00001 -0.00002 0.00003 0.00001 2.04861 R40 2.65521 -0.00000 0.00001 -0.00002 -0.00001 2.65520 R41 2.04855 0.00000 -0.00001 0.00002 0.00000 2.04855 R42 2.65633 -0.00000 0.00001 -0.00002 -0.00000 2.65633 R43 2.70776 0.00001 -0.00003 0.00004 0.00001 2.70778 R44 2.62299 0.00000 -0.00002 0.00003 0.00001 2.62300 R45 2.04885 0.00000 -0.00001 0.00001 0.00000 2.04885 R46 2.04704 0.00000 -0.00001 0.00002 0.00001 2.04705 A1 1.55040 0.00000 -0.00001 0.00002 0.00001 1.55041 A2 1.90650 -0.00000 0.00003 -0.00004 -0.00001 1.90649 A3 1.78905 -0.00000 -0.00007 0.00008 0.00001 1.78906 A4 1.78511 -0.00001 -0.00007 0.00009 0.00001 1.78512 A5 1.91128 0.00001 0.00003 -0.00002 0.00000 1.91128 A6 2.11188 -0.00000 -0.00004 0.00007 0.00003 2.11191 A7 2.25973 -0.00001 0.00001 -0.00004 -0.00003 2.25970 A8 1.96454 -0.00000 0.00000 -0.00000 0.00000 1.96454 A9 2.01150 0.00001 0.00009 -0.00011 -0.00002 2.01148 A10 2.15020 -0.00000 -0.00004 0.00004 0.00000 2.15021 A11 2.12146 -0.00000 -0.00005 0.00007 0.00002 2.12148 A12 1.92783 -0.00000 0.00003 -0.00003 -0.00001 1.92782 A13 2.21399 -0.00000 0.00001 0.00000 0.00001 2.21400 A14 2.14137 0.00001 -0.00004 0.00003 -0.00000 2.14136 A15 1.96878 -0.00001 0.00001 -0.00002 -0.00001 1.96877 A16 1.87591 0.00000 0.00001 -0.00001 -0.00000 1.87591 A17 1.90518 -0.00000 0.00002 -0.00005 -0.00002 1.90516 A18 1.91714 0.00000 0.00003 -0.00001 0.00002 1.91716 A19 1.88272 0.00000 -0.00003 0.00005 0.00002 1.88274 A20 1.91389 0.00000 -0.00005 0.00005 -0.00000 1.91389 A21 1.83135 -0.00000 -0.00000 -0.00000 -0.00000 1.83135 A22 1.95073 -0.00000 0.00014 -0.00017 -0.00003 1.95070 A23 1.95477 0.00002 -0.00018 0.00024 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0.00002 0.00000 2.06893 A61 2.09117 0.00000 -0.00002 0.00002 0.00000 2.09117 A62 2.09882 -0.00000 -0.00001 0.00000 -0.00000 2.09882 A63 2.09319 -0.00000 0.00002 -0.00002 -0.00000 2.09319 A64 2.09288 -0.00000 0.00002 -0.00002 -0.00000 2.09288 A65 2.09419 0.00000 -0.00001 0.00002 0.00000 2.09419 A66 2.09612 0.00000 -0.00001 0.00001 -0.00000 2.09612 A67 2.09111 0.00000 -0.00002 0.00001 -0.00000 2.09111 A68 2.09262 -0.00000 0.00002 -0.00002 -0.00000 2.09262 A69 2.09945 0.00000 -0.00001 0.00001 0.00000 2.09946 A70 2.10741 -0.00000 0.00001 -0.00001 0.00000 2.10741 A71 2.07906 0.00000 0.00001 -0.00000 0.00000 2.07906 A72 2.09672 0.00000 -0.00001 0.00001 -0.00001 2.09671 A73 3.14119 0.00000 -0.00007 0.00008 0.00001 3.14120 A74 3.14064 0.00005 0.00060 0.00046 0.00106 3.14170 D1 -0.00619 0.00000 -0.00004 0.00010 0.00006 -0.00613 D2 3.08794 -0.00000 0.00005 0.00001 0.00006 3.08799 D3 0.00049 -0.00000 -0.00000 -0.00003 -0.00003 0.00045 D4 3.13543 0.00000 0.00003 -0.00002 0.00001 3.13544 D5 -2.91157 0.00000 0.00037 0.00008 0.00045 -2.91112 D6 -0.81349 0.00000 0.00050 -0.00006 0.00044 -0.81305 D7 1.27651 0.00000 0.00048 -0.00005 0.00043 1.27694 D8 0.00228 0.00001 -0.00001 0.00016 0.00015 0.00243 D9 3.13684 -0.00000 0.00002 -0.00005 -0.00003 3.13681 D10 -0.00421 -0.00000 0.00003 -0.00010 -0.00007 -0.00428 D11 3.13672 -0.00000 0.00006 -0.00012 -0.00006 3.13666 D12 -0.00316 0.00001 0.00003 0.00007 0.00010 -0.00306 D13 -3.12067 0.00001 0.00004 0.00009 0.00014 -3.12054 D14 0.00053 -0.00001 -0.00001 -0.00015 -0.00016 0.00037 D15 -3.13416 0.00000 -0.00004 0.00006 0.00002 -3.13414 D16 0.00489 -0.00000 -0.00004 0.00002 -0.00002 0.00487 D17 -3.13607 -0.00000 -0.00007 0.00004 -0.00003 -3.13610 D18 3.11974 -0.00000 -0.00005 -0.00000 -0.00005 3.11969 D19 -0.02122 -0.00000 -0.00008 0.00001 -0.00006 -0.02128 D20 1.79323 -0.00000 -0.00006 -0.00006 -0.00012 1.79312 D21 -0.32264 0.00000 -0.00011 -0.00002 -0.00013 -0.32278 D22 -2.39729 -0.00000 -0.00007 -0.00005 -0.00012 -2.39740 D23 -1.31895 -0.00000 -0.00005 -0.00003 -0.00008 -1.31903 D24 2.84836 -0.00000 -0.00010 0.00001 -0.00009 2.84826 D25 0.77371 -0.00000 -0.00006 -0.00002 -0.00008 0.77363 D26 0.01042 -0.00000 0.00007 -0.00014 -0.00008 0.01034 D27 -3.08573 -0.00000 -0.00001 -0.00006 -0.00007 -3.08580 D28 -0.01027 0.00000 -0.00007 0.00012 0.00005 -0.01022 D29 3.14021 0.00000 -0.00006 0.00010 0.00004 3.14026 D30 1.12753 -0.00001 0.00008 -0.00007 0.00001 1.12754 D31 -0.98111 -0.00000 -0.00011 0.00015 0.00005 -0.98107 D32 -3.04447 0.00001 -0.00014 0.00022 0.00008 -3.04439 D33 -3.06337 -0.00001 0.00012 -0.00011 0.00002 -3.06335 D34 1.11117 -0.00000 -0.00006 0.00011 0.00005 1.11122 D35 -0.95218 0.00001 -0.00010 0.00018 0.00008 -0.95210 D36 -0.97802 -0.00000 0.00006 -0.00002 0.00004 -0.97798 D37 -3.08667 -0.00000 -0.00012 0.00020 0.00007 -3.08660 D38 1.13316 0.00001 -0.00016 0.00026 0.00010 1.13327 D39 -0.04165 0.00000 -0.00007 0.00010 0.00003 -0.04161 D40 -3.13033 0.00000 -0.00005 0.00007 0.00002 -3.13031 D41 1.99476 0.00000 0.00005 -0.00003 0.00001 1.99478 D42 -1.09393 0.00000 0.00007 -0.00006 0.00001 -1.09392 D43 -2.18468 -0.00001 0.00006 -0.00007 -0.00001 -2.18469 D44 1.00982 -0.00001 0.00008 -0.00010 -0.00002 1.00981 D45 0.12354 0.00000 -0.00026 0.00015 -0.00010 0.12344 D46 -3.01558 0.00000 -0.00018 0.00008 -0.00010 -3.01568 D47 -1.91266 -0.00000 -0.00014 0.00000 -0.00013 -1.91279 D48 1.23140 -0.00000 -0.00006 -0.00007 -0.00013 1.23127 D49 2.26404 0.00000 -0.00019 0.00007 -0.00012 2.26392 D50 -0.87508 0.00000 -0.00012 -0.00000 -0.00012 -0.87520 D51 -3.11039 0.00000 -0.00007 0.00003 -0.00004 -3.11043 D52 -0.02568 -0.00000 0.00001 -0.00003 -0.00002 -0.02570 D53 -0.01975 -0.00000 -0.00008 0.00005 -0.00003 -0.01978 D54 3.06496 -0.00000 -0.00001 -0.00000 -0.00001 3.06495 D55 0.05315 0.00000 0.00022 -0.00014 0.00008 0.05323 D56 -3.13076 -0.00000 0.00013 -0.00006 0.00007 -3.13069 D57 -3.03665 0.00000 0.00024 -0.00017 0.00007 -3.03658 D58 0.06262 -0.00000 0.00015 -0.00008 0.00007 0.06269 D59 -3.13855 -0.00000 0.00010 -0.00019 -0.00009 -3.13864 D60 -0.05091 0.00000 -0.00005 0.00004 -0.00001 -0.05092 D61 0.05785 0.00000 0.00003 -0.00014 -0.00011 0.05774 D62 -3.13769 0.00000 -0.00012 0.00009 -0.00003 -3.13772 D63 -3.11653 0.00000 -0.00003 0.00013 0.00010 -3.11643 D64 0.08086 0.00000 -0.00001 0.00011 0.00010 0.08096 D65 0.07973 -0.00000 0.00013 -0.00010 0.00002 0.07976 D66 -3.00606 -0.00000 0.00014 -0.00012 0.00002 -3.00604 D67 -0.03682 -0.00000 -0.00007 0.00007 0.00001 -0.03681 D68 3.04633 0.00000 -0.00009 0.00009 0.00001 3.04633 D69 3.06437 -0.00000 -0.00016 0.00011 -0.00006 3.06431 D70 -0.03397 0.00000 -0.00007 0.00002 -0.00005 -0.03403 D71 0.06629 0.00000 -0.00009 0.00015 0.00007 0.06636 D72 -3.12704 0.00000 0.00000 0.00006 0.00006 -3.12698 D73 -3.07774 0.00000 -0.00016 0.00022 0.00006 -3.07768 D74 0.01212 0.00000 -0.00007 0.00013 0.00005 0.01217 D75 0.00538 -0.00000 0.00004 -0.00004 -0.00000 0.00538 D76 3.13754 -0.00000 0.00003 -0.00002 0.00001 3.13755 D77 -3.12893 -0.00000 0.00001 -0.00006 -0.00005 -3.12898 D78 0.00323 -0.00000 -0.00001 -0.00003 -0.00004 0.00319 D79 -3.08628 -0.00000 -0.00015 -0.00023 -0.00038 -3.08667 D80 0.05525 -0.00000 -0.00017 -0.00019 -0.00036 0.05489 D81 0.06524 -0.00000 -0.00014 -0.00026 -0.00039 0.06485 D82 -3.07641 -0.00000 -0.00015 -0.00022 -0.00037 -3.07678 D83 -3.13931 -0.00000 -0.00001 0.00001 -0.00000 -3.13931 D84 0.00707 -0.00000 -0.00002 -0.00001 -0.00003 0.00704 D85 0.00234 -0.00000 0.00000 -0.00002 -0.00002 0.00231 D86 -3.13447 -0.00000 -0.00001 -0.00005 -0.00006 -3.13452 D87 3.13951 0.00000 0.00001 -0.00001 0.00000 3.13951 D88 -0.00100 -0.00000 0.00001 -0.00001 -0.00000 -0.00100 D89 -0.00213 0.00000 -0.00000 0.00002 0.00002 -0.00211 D90 3.14054 0.00000 0.00000 0.00002 0.00002 3.14056 D91 -0.00086 0.00000 0.00001 0.00002 0.00002 -0.00083 D92 -3.14080 -0.00000 -0.00001 -0.00000 -0.00001 -3.14080 D93 3.13605 0.00000 0.00002 0.00004 0.00006 3.13610 D94 -0.00389 0.00000 0.00000 0.00002 0.00002 -0.00386 D95 -0.00086 -0.00000 -0.00002 -0.00000 -0.00002 -0.00088 D96 3.14135 -0.00000 -0.00002 -0.00003 -0.00005 3.14130 D97 3.13909 -0.00000 -0.00000 0.00001 0.00001 3.13910 D98 -0.00189 -0.00000 -0.00001 -0.00001 -0.00002 -0.00191 D99 0.00106 0.00000 0.00002 0.00000 0.00002 0.00108 D100 -3.14107 0.00000 0.00001 -0.00001 0.00000 -3.14106 D101 -3.14115 0.00000 0.00002 0.00003 0.00005 -3.14110 D102 -0.00009 0.00000 0.00002 0.00001 0.00003 -0.00006 D103 0.00045 -0.00000 -0.00001 -0.00001 -0.00002 0.00043 D104 3.14095 -0.00000 -0.00001 -0.00001 -0.00002 3.14094 D105 -3.14061 0.00000 -0.00000 0.00000 -0.00000 -3.14061 D106 -0.00010 0.00000 -0.00000 0.00000 -0.00000 -0.00010 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002162 0.000006 NO RMS Displacement 0.000383 0.000004 NO Predicted change in Energy=-4.775477D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175168 5.329381 7.729659 2 9 0 -0.351479 7.445277 1.380831 3 9 0 2.912279 10.177877 4.807774 4 8 0 2.680723 5.922213 5.014999 5 1 0 1.731409 5.731271 4.976711 6 7 0 5.247685 6.054056 1.651850 7 7 0 4.963222 8.132987 2.520855 8 7 0 4.760260 7.180631 3.475747 9 7 0 1.860289 7.715604 8.755989 10 7 0 -0.060508 9.162445 15.994394 11 6 0 5.251115 7.404599 1.453409 12 6 0 4.931685 5.953444 2.933380 13 6 0 4.387627 7.546534 4.827673 14 6 0 2.871840 7.325454 5.117409 15 6 0 1.983538 8.112214 4.084274 16 6 0 1.174508 7.415759 3.176192 17 6 0 0.428038 8.134244 2.249160 18 6 0 0.412662 9.533518 2.232782 19 6 0 1.242728 10.207576 3.111470 20 6 0 2.018493 9.507669 3.996263 21 6 0 2.517116 7.838295 6.464775 22 6 0 2.177463 7.114738 7.595007 23 6 0 1.751396 5.488153 9.367098 24 6 0 1.628888 6.835144 9.746460 25 6 0 1.268347 7.314064 11.095198 26 6 0 1.083845 6.425168 12.167906 27 6 0 0.742083 6.895857 13.428993 28 6 0 0.578976 8.275511 13.639194 29 6 0 0.763169 9.173539 12.573586 30 6 0 1.104419 8.692650 11.317031 31 6 0 0.226038 8.765175 14.938751 32 1 0 5.477551 7.862420 0.500247 33 1 0 4.816484 5.043102 3.502408 34 1 0 1.149045 6.334234 3.136531 35 1 0 -0.287113 10.039716 1.569570 36 1 0 2.518776 8.914848 6.591520 37 1 0 1.604041 4.609803 9.979157 38 1 0 1.209489 5.357244 12.030150 39 1 0 0.602380 6.203225 14.251123 40 1 0 0.637731 10.238118 12.736166 41 1 0 1.247030 9.379992 10.492015 42 1 0 4.640265 8.595216 4.963605 43 1 0 4.956296 6.937035 5.533685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.153222 0.000000 3 F 5.708647 5.464719 0.000000 4 O 2.824254 4.972037 4.266994 0.000000 5 H 2.817297 4.495174 4.603835 0.969082 0.000000 6 N 6.848743 5.775776 5.693846 4.232901 4.850060 7 N 6.539503 5.478928 3.690250 4.039565 4.716363 8 N 5.310894 5.530695 3.764680 2.877045 3.677972 9 N 2.616594 7.704411 4.770521 4.228992 4.270495 10 N 9.380643 14.716981 11.619338 11.771175 11.677896 11 C 7.291043 5.603212 4.940951 4.635657 5.253762 12 C 5.567057 5.705067 5.043529 3.066096 3.803462 13 C 4.269926 5.860895 3.016788 2.363690 3.220696 14 C 3.360581 4.936209 2.869464 1.419895 1.965146 15 C 4.590175 3.633967 2.377599 2.479601 2.555171 16 C 5.107676 2.356444 3.648452 2.807236 2.527748 17 C 6.399655 1.355108 4.110279 4.197325 3.861682 18 C 7.141208 2.381278 3.646076 5.091794 4.870865 19 C 6.781880 3.628623 2.380279 4.904650 4.873935 20 C 5.605433 4.087874 1.380791 3.785745 3.912144 21 C 2.830460 5.850623 2.894037 2.408316 2.696519 22 C 1.790429 6.717201 4.206120 2.886491 2.994732 23 C 1.698822 8.487218 6.642936 4.471333 4.397158 24 C 2.575505 8.618460 6.100128 4.932192 4.896892 25 C 4.011002 9.849364 7.101805 6.395379 6.336840 26 C 4.699975 10.929856 8.461532 7.346227 7.253558 27 C 6.081939 12.110158 9.476646 8.689165 8.589301 28 C 6.793387 12.321627 9.330448 9.183250 9.101640 29 C 6.343100 11.380118 8.120049 8.448690 8.396381 30 C 5.032625 10.119469 6.916985 7.062271 7.025848 31 C 8.220389 13.634253 10.575836 10.610785 10.522022 32 H 8.341847 5.909909 5.522386 5.654170 6.214025 33 H 4.992810 6.081067 5.629911 2.760841 3.487812 34 H 4.812430 2.562903 4.547048 2.458544 2.022121 35 H 8.136140 2.602091 4.554247 6.134563 5.851986 36 H 3.777432 6.127747 2.220774 3.386371 3.655505 37 H 2.429860 9.262569 7.710910 5.246382 5.128195 38 H 4.407667 10.963781 8.848769 7.189997 7.082605 39 H 6.765113 12.965220 10.502872 9.471243 9.354793 40 H 7.178058 11.735507 8.248430 9.078396 9.039743 41 H 4.989940 9.450504 5.976643 6.633959 6.630714 42 H 4.938971 6.251091 2.348412 3.314724 4.082131 43 H 3.891211 6.758475 3.899745 2.545021 3.487690 6 7 8 9 10 6 N 0.000000 7 N 2.271133 0.000000 8 N 2.198489 1.363816 0.000000 9 N 8.043879 6.977056 6.047891 0.000000 10 N 15.606010 14.416445 13.560380 7.627405 0.000000 11 C 1.365049 1.323961 2.093073 8.057426 15.580231 12 C 1.323744 2.218464 1.352604 6.814797 14.346071 13 C 3.612899 2.448805 1.449291 4.674152 12.128179 14 C 4.389897 3.430464 2.506424 3.796672 11.414113 15 C 4.561509 3.365001 2.991377 4.690139 12.129800 16 C 4.557261 3.911296 3.605917 5.629772 12.995478 17 C 5.283272 4.543315 4.602395 6.675734 13.792292 18 C 5.985115 4.769913 5.097318 6.924786 13.774743 19 C 5.951630 4.300560 4.654903 6.200959 12.990783 20 C 5.277443 3.569035 3.633638 5.088370 12.181812 21 C 5.814100 4.650245 3.794536 2.386658 9.960480 22 C 6.772918 5.877440 4.862457 1.345184 8.930359 23 C 8.489366 8.011368 6.828306 2.312326 7.791307 24 C 8.901039 8.062974 7.017598 1.345284 6.878013 25 C 10.324707 9.372412 8.382559 2.446125 5.402267 26 C 11.316479 10.537163 9.467860 3.729512 4.841925 27 C 12.637649 11.761632 10.737502 4.874355 3.516085 28 C 13.054812 11.952380 11.044344 5.079463 2.596644 29 C 12.211731 10.944432 10.135043 4.231228 3.518592 30 C 10.841797 9.621658 8.782774 2.843395 4.843086 31 C 14.460596 13.305815 12.428612 6.480657 1.163750 32 H 2.156203 2.102521 3.135752 9.014622 16.505415 33 H 2.152330 3.245362 2.138435 6.594048 14.028675 34 H 4.368253 4.261751 3.724558 5.830297 13.220681 35 H 6.821015 5.666266 6.106050 7.852226 14.453252 36 H 6.327038 4.812166 4.211864 2.560608 9.753360 37 H 9.203589 8.906357 7.672367 3.347806 7.725305 38 H 11.158032 10.593486 9.439837 4.087240 5.639830 39 H 13.429176 12.662547 11.591031 5.836619 3.497913 40 H 12.712990 11.291326 10.587674 4.868217 3.501522 41 H 10.257466 8.882820 8.149109 2.481946 5.659784 42 H 4.218314 2.506987 2.056494 4.783739 12.004054 43 H 3.991641 3.241527 2.081557 4.535932 11.813010 11 12 13 14 15 11 C 0.000000 12 C 2.097190 0.000000 13 C 3.485888 2.534222 0.000000 14 C 4.369453 3.300811 1.558985 0.000000 15 C 4.254320 3.830981 2.579201 1.573353 0.000000 16 C 4.425702 4.039022 3.615055 2.580197 1.401496 17 C 4.942436 5.050433 4.761562 3.853980 2.405766 18 C 5.343253 5.807697 5.146058 4.386819 2.813500 19 C 5.164592 5.633627 4.462833 3.870972 2.426044 20 C 4.619400 4.716876 3.185920 2.597543 1.398665 21 C 5.725088 4.674778 2.502806 1.484664 2.454897 22 C 6.873907 5.537608 3.567830 2.581676 3.654834 23 C 8.862690 7.191902 5.638531 4.763499 5.903203 24 C 9.067497 7.622592 5.684292 4.818033 5.815241 25 C 10.432389 9.049121 7.004700 6.189126 7.092361 26 C 11.538018 10.015231 8.127204 7.329184 8.306664 27 C 12.806436 11.340141 9.364618 8.590858 9.504972 28 C 13.079783 11.787812 9.627052 8.875846 9.658982 29 C 12.121434 10.985404 8.705344 7.965958 8.641998 30 C 10.777069 9.614407 7.362392 6.590016 7.309072 31 C 14.455346 13.197646 11.001718 10.272868 11.015209 32 H 1.081383 3.140429 4.473738 5.328813 5.011564 33 H 3.156576 1.079716 2.864859 3.405731 4.217060 34 H 4.561312 3.807182 3.849421 2.806139 2.180782 35 H 6.134273 6.767085 6.219676 5.471139 3.898058 36 H 6.012214 5.289048 2.911364 2.196321 2.686444 37 H 9.685062 7.907057 6.550613 5.711276 6.867354 38 H 11.506253 9.846898 8.171244 7.377211 8.445469 39 H 13.668779 12.120089 10.243729 9.478110 10.436313 40 H 12.514502 11.527839 9.156998 8.456968 9.010322 41 H 10.081234 9.080246 6.731247 5.978923 6.573343 42 H 3.756619 3.344502 1.087215 2.182494 2.839844 43 H 4.117547 2.780223 1.092396 2.160813 3.509861 16 17 18 19 20 16 C 0.000000 17 C 1.390261 0.000000 18 C 2.440356 1.399455 0.000000 19 C 2.793400 2.388725 1.384001 0.000000 20 C 2.400190 2.732803 2.385210 1.369138 0.000000 21 C 3.577137 4.714153 5.021183 4.299094 3.021421 22 C 4.541196 5.716464 6.141538 5.526435 4.324621 23 C 6.509668 7.708315 8.309973 7.852680 6.713696 24 C 6.611504 7.703194 8.075629 7.452885 6.352868 25 C 7.920215 8.923632 9.176088 8.491936 7.467898 26 C 9.046568 10.086255 10.431635 9.815848 8.783571 27 C 10.275077 11.252595 11.507429 10.847553 9.870520 28 C 10.515143 11.391910 11.476780 10.724104 9.827336 29 C 9.569221 10.382014 10.353003 9.530522 8.675134 30 C 8.240669 9.110192 9.149272 8.345380 7.422495 31 C 11.877639 12.706872 12.730547 11.958208 11.113156 32 H 5.086882 5.350716 5.607794 5.500178 5.185948 33 H 4.358889 5.512191 6.416342 6.292563 5.291975 34 H 1.082552 2.132443 3.405062 3.874556 3.400848 35 H 3.406276 2.145718 1.088931 2.178543 3.389355 36 H 3.964693 4.882276 4.880274 3.925582 2.708704 37 H 7.371447 8.576568 9.255738 8.867397 7.743118 38 H 9.090174 10.197556 10.680104 10.152323 9.078758 39 H 11.155790 12.157563 12.472664 11.854819 10.866778 40 H 9.982331 10.698017 10.529397 9.643740 8.878399 41 H 7.575271 8.376592 8.302690 7.426799 6.542648 42 H 4.073995 5.032253 5.119614 4.192060 2.939730 43 H 4.482061 5.720711 6.187269 5.509460 4.195535 21 22 23 24 25 21 C 0.000000 22 C 1.384313 0.000000 23 C 3.812214 2.442871 0.000000 24 C 3.544674 2.237824 1.404745 0.000000 25 C 4.824423 3.621817 2.560003 1.475957 0.000000 26 C 6.047883 4.752147 3.027895 2.515661 1.405303 27 C 7.248397 6.011956 4.415805 3.788293 2.428672 28 C 7.444450 6.358832 5.233998 4.281396 2.805624 29 C 6.494365 5.570021 4.983997 3.769642 2.428680 30 C 5.125430 4.182666 3.806524 2.488391 1.405910 31 C 8.827028 7.775768 6.641454 5.714271 4.238518 32 H 6.658855 7.860358 9.906685 10.067767 11.413635 33 H 4.677158 5.292020 6.632301 7.236046 8.683145 34 H 3.900131 4.641642 6.316537 6.646225 8.019643 35 H 6.055822 7.136913 9.256008 8.988986 10.029268 36 H 1.083990 2.088989 4.476041 3.882101 4.940566 37 H 4.858781 3.505379 1.080661 2.237613 2.944701 38 H 6.232086 4.867879 2.720780 2.752331 2.169503 39 H 8.183329 6.900407 5.068063 4.663157 3.411354 40 H 6.972918 6.209492 5.929000 4.636914 3.411825 41 H 4.495399 3.793380 4.082431 2.679164 2.152289 42 H 2.708173 3.896342 6.114749 5.919623 7.113903 43 H 2.762027 3.464468 5.202470 5.369310 6.683827 26 27 28 29 30 26 C 0.000000 27 C 1.388773 0.000000 28 C 2.417302 1.405074 0.000000 29 C 2.796596 2.433105 1.405668 0.000000 30 C 2.421959 2.796450 2.417133 1.388033 0.000000 31 C 3.726802 2.457646 1.432894 2.459528 3.727421 32 H 12.550083 13.802585 14.028492 13.027276 11.696853 33 H 9.535908 10.889009 11.452483 10.759932 9.389726 34 H 9.032067 10.315803 10.695768 9.862482 8.513795 35 H 11.281365 12.312149 12.228587 11.087909 9.938006 36 H 6.273245 7.347380 7.337661 6.239727 4.937634 37 H 2.890809 4.227337 5.280534 5.316561 4.325410 38 H 1.084079 2.131329 3.391585 3.880546 3.412406 39 H 2.149619 1.084045 2.160873 3.415076 3.880486 40 H 3.880789 3.414909 2.161189 1.084203 2.149468 41 H 3.400915 3.879657 3.401604 2.147017 1.083250 42 H 8.322210 9.473459 9.584473 8.560265 7.271707 43 H 7.698751 8.949702 9.308690 8.493790 7.167024 31 32 33 34 35 31 C 0.000000 32 H 15.390378 0.000000 33 H 12.873071 4.171155 0.000000 34 H 12.085272 5.293516 3.905252 0.000000 35 H 13.439598 6.254231 7.399237 4.271828 0.000000 36 H 8.657673 6.853142 5.460081 4.524675 5.861598 37 H 6.615405 10.743991 7.242639 7.071224 10.187324 38 H 4.587062 12.547147 9.264528 8.947324 11.558075 39 H 2.679189 14.683555 11.603423 11.128798 13.278992 40 H 2.681498 13.371070 11.389138 10.375680 11.206586 41 H 4.603682 10.956082 8.966840 7.961745 9.077381 42 H 10.909529 4.599956 3.844953 4.543001 6.155088 43 H 10.685163 5.144272 2.780758 4.539259 7.268712 36 37 38 39 40 36 H 0.000000 37 H 5.553939 0.000000 38 H 6.629440 2.218312 0.000000 39 H 8.348352 4.668191 2.452955 0.000000 40 H 6.560949 6.341355 4.964706 4.310070 0.000000 41 H 4.128868 4.810945 4.306945 4.963700 2.478677 42 H 2.693137 7.089283 8.496513 10.405965 8.895623 43 H 3.312440 6.034554 7.664095 9.771836 9.023463 41 42 43 41 H 0.000000 42 H 6.534006 0.000000 43 H 6.656706 1.781693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099002 0.0577962 0.0546269 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4380331253 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000351 -0.000240 0.000191 Rot= 1.000000 0.000005 -0.000002 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2931 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1968 1851. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634079 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000005281 -0.000012006 2 9 -0.000001919 0.000004343 0.000001730 3 9 -0.000008161 -0.000007764 -0.000007232 4 8 0.000019334 0.000016936 0.000001378 5 1 -0.000018143 -0.000004778 0.000003882 6 7 -0.000004044 -0.000003432 -0.000004964 7 7 -0.000005926 0.000015224 0.000008131 8 7 0.000002498 0.000004460 -0.000015726 9 7 -0.000006443 0.000003787 -0.000000839 10 7 -0.000005907 -0.000003781 -0.000010915 11 6 -0.000001766 -0.000017559 0.000019940 12 6 0.000003701 0.000003587 -0.000000378 13 6 -0.000002355 0.000011932 -0.000004183 14 6 0.000009000 -0.000038203 0.000012336 15 6 -0.000013601 0.000029368 -0.000008594 16 6 -0.000006165 -0.000012558 0.000000685 17 6 0.000006362 0.000008213 0.000006711 18 6 0.000000556 -0.000005141 -0.000000463 19 6 -0.000011003 -0.000002925 -0.000014770 20 6 0.000019374 -0.000002099 0.000024847 21 6 0.000004450 0.000008419 -0.000013043 22 6 -0.000001706 -0.000010961 0.000008854 23 6 0.000002327 -0.000000043 0.000007754 24 6 -0.000000651 -0.000001554 -0.000002613 25 6 0.000003341 -0.000000157 -0.000004297 26 6 -0.000002906 0.000005769 0.000007375 27 6 0.000002418 0.000000417 -0.000011611 28 6 -0.000006570 0.000000935 -0.000005904 29 6 0.000000877 -0.000009020 -0.000000447 30 6 0.000002707 0.000003853 0.000003387 31 6 0.000016460 0.000004612 0.000018676 32 1 -0.000000972 -0.000000001 0.000000087 33 1 -0.000000524 -0.000005307 -0.000004505 34 1 0.000000143 0.000000508 -0.000009035 35 1 0.000000159 0.000004774 0.000000819 36 1 0.000002244 0.000001989 0.000002154 37 1 0.000001391 -0.000002112 0.000001130 38 1 -0.000000476 -0.000004888 -0.000001531 39 1 -0.000000002 -0.000002906 0.000003057 40 1 0.000000350 0.000003196 0.000001383 41 1 0.000000907 0.000000038 -0.000000106 42 1 -0.000000935 0.000003775 0.000000234 43 1 0.000001541 -0.000006228 -0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038203 RMS 0.000008653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018072 RMS 0.000004683 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= -3.12D-08 DEPred=-4.78D-08 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.66D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00351 0.00869 0.01072 0.01086 Eigenvalues --- 0.01284 0.01456 0.01508 0.01594 0.01695 Eigenvalues --- 0.01733 0.01759 0.01942 0.01990 0.02015 Eigenvalues --- 0.02019 0.02042 0.02084 0.02092 0.02127 Eigenvalues --- 0.02129 0.02142 0.02157 0.02165 0.02173 Eigenvalues --- 0.02204 0.02240 0.02263 0.02312 0.02344 Eigenvalues --- 0.02423 0.02447 0.02454 0.03267 0.04366 Eigenvalues --- 0.05479 0.05509 0.06352 0.07075 0.07581 Eigenvalues --- 0.07836 0.08154 0.09429 0.12463 0.13262 Eigenvalues --- 0.15667 0.15841 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16067 0.16122 Eigenvalues --- 0.16428 0.17667 0.20034 0.22012 0.22107 Eigenvalues --- 0.22825 0.23024 0.23389 0.23562 0.23714 Eigenvalues --- 0.23856 0.24047 0.24420 0.24840 0.24969 Eigenvalues --- 0.25006 0.25032 0.25087 0.25727 0.25780 Eigenvalues --- 0.26273 0.27144 0.31114 0.32461 0.34235 Eigenvalues --- 0.34364 0.34583 0.34995 0.35108 0.35208 Eigenvalues --- 0.35365 0.35393 0.35464 0.35544 0.35612 Eigenvalues --- 0.35869 0.35928 0.36264 0.36667 0.38310 Eigenvalues --- 0.38757 0.40218 0.40564 0.41190 0.41893 Eigenvalues --- 0.42792 0.43489 0.43957 0.44788 0.44851 Eigenvalues --- 0.45428 0.45890 0.46095 0.46173 0.47970 Eigenvalues --- 0.48472 0.49549 0.50488 0.50720 0.51189 Eigenvalues --- 0.52400 0.53103 0.53657 0.54595 0.54993 Eigenvalues --- 0.59062 0.65104 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.66627132D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.02721 0.10938 -0.08578 -0.06391 0.01310 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027690 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38342 -0.00001 -0.00001 -0.00001 -0.00003 3.38339 R2 3.21031 0.00001 -0.00002 0.00002 0.00000 3.21031 R3 2.56078 -0.00000 0.00001 -0.00001 0.00000 2.56079 R4 2.60932 -0.00001 0.00001 -0.00003 -0.00003 2.60929 R5 1.83130 0.00002 -0.00001 0.00003 0.00002 1.83132 R6 2.68321 -0.00001 -0.00000 -0.00003 -0.00003 2.68318 R7 2.57957 -0.00001 0.00000 -0.00001 -0.00000 2.57956 R8 2.50151 -0.00001 0.00001 -0.00001 0.00000 2.50151 R9 2.57724 -0.00001 0.00001 -0.00002 -0.00001 2.57723 R10 2.50192 0.00000 -0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00001 -0.00001 0.00001 -0.00000 2.55605 R12 2.73876 -0.00001 0.00001 -0.00001 -0.00000 2.73876 R13 2.54203 -0.00000 0.00001 -0.00001 -0.00000 2.54203 R14 2.54222 -0.00000 -0.00000 -0.00000 -0.00000 2.54222 R15 2.19917 -0.00001 0.00000 -0.00001 -0.00001 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00001 0.00001 2.04037 R18 2.94605 -0.00000 0.00000 -0.00001 -0.00001 2.94604 R19 2.05454 0.00000 0.00000 0.00001 0.00001 2.05455 R20 2.06433 0.00000 0.00000 0.00001 0.00001 2.06434 R21 2.97321 0.00002 -0.00003 0.00007 0.00004 2.97325 R22 2.80561 -0.00001 -0.00000 -0.00002 -0.00002 2.80559 R23 2.64844 0.00001 -0.00000 0.00002 0.00002 2.64846 R24 2.64309 -0.00001 0.00000 -0.00001 -0.00001 2.64309 R25 2.62721 -0.00000 -0.00000 -0.00000 -0.00000 2.62721 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64459 -0.00001 -0.00001 -0.00001 -0.00002 2.64457 R28 2.61538 -0.00001 0.00002 -0.00002 -0.00001 2.61537 R29 2.05778 0.00000 0.00000 0.00000 0.00001 2.05779 R30 2.58730 0.00001 0.00001 0.00002 0.00002 2.58732 R31 2.61597 0.00000 -0.00000 0.00001 0.00001 2.61598 R32 2.04844 0.00000 0.00000 0.00000 0.00001 2.04845 R33 2.65458 0.00000 0.00001 -0.00000 0.00001 2.65459 R34 2.04215 0.00000 0.00000 0.00001 0.00001 2.04216 R35 2.78915 -0.00000 -0.00001 -0.00001 -0.00001 2.78914 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65678 0.00000 -0.00001 0.00001 -0.00000 2.65678 R38 2.62440 -0.00001 0.00001 -0.00001 -0.00000 2.62440 R39 2.04861 0.00000 -0.00000 0.00001 0.00001 2.04862 R40 2.65520 0.00000 -0.00000 0.00000 -0.00000 2.65520 R41 2.04855 0.00000 -0.00000 0.00001 0.00001 2.04856 R42 2.65633 -0.00000 -0.00000 -0.00001 -0.00001 2.65632 R43 2.70778 0.00001 0.00000 0.00001 0.00001 2.70779 R44 2.62300 -0.00000 0.00001 -0.00000 0.00000 2.62301 R45 2.04885 0.00000 -0.00000 0.00001 0.00001 2.04885 R46 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 A1 1.55041 -0.00000 0.00000 -0.00001 -0.00000 1.55041 A2 1.90649 0.00000 -0.00001 0.00001 0.00000 1.90649 A3 1.78906 -0.00001 0.00001 -0.00003 -0.00002 1.78904 A4 1.78512 -0.00002 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-0.00003 -0.00002 -0.00004 3.13751 D77 -3.12898 -0.00000 -0.00002 -0.00003 -0.00005 -3.12904 D78 0.00319 -0.00000 0.00000 -0.00003 -0.00003 0.00316 D79 -3.08667 -0.00000 -0.00009 -0.00025 -0.00034 -3.08701 D80 0.05489 -0.00000 -0.00009 -0.00022 -0.00032 0.05458 D81 0.06485 -0.00000 -0.00012 -0.00025 -0.00037 0.06448 D82 -3.07678 -0.00000 -0.00012 -0.00022 -0.00034 -3.07712 D83 -3.13931 0.00000 -0.00000 0.00001 0.00001 -3.13930 D84 0.00704 -0.00000 -0.00001 -0.00001 -0.00002 0.00701 D85 0.00231 -0.00000 -0.00000 -0.00001 -0.00002 0.00230 D86 -3.13452 -0.00000 -0.00001 -0.00004 -0.00005 -3.13457 D87 3.13951 -0.00000 0.00000 -0.00001 -0.00001 3.13951 D88 -0.00100 -0.00000 0.00000 -0.00001 -0.00001 -0.00101 D89 -0.00211 0.00000 0.00000 0.00002 0.00002 -0.00209 D90 3.14056 0.00000 0.00000 0.00001 0.00001 3.14057 D91 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D92 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D93 3.13610 0.00000 0.00001 0.00002 0.00003 3.13614 D94 -0.00386 0.00000 0.00001 0.00002 0.00003 -0.00384 D95 -0.00088 0.00000 0.00000 0.00001 0.00001 -0.00087 D96 3.14130 0.00000 0.00000 0.00000 0.00001 3.14131 D97 3.13910 0.00000 0.00000 0.00001 0.00002 3.13911 D98 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00190 D99 0.00108 -0.00000 -0.00000 -0.00001 -0.00001 0.00107 D100 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14107 D101 -3.14110 -0.00000 -0.00000 -0.00000 -0.00001 -3.14111 D102 -0.00006 -0.00000 -0.00000 -0.00001 -0.00001 -0.00006 D103 0.00043 0.00000 0.00000 -0.00001 -0.00000 0.00043 D104 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D105 -3.14061 -0.00000 -0.00000 -0.00000 -0.00001 -3.14061 D106 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001535 0.000006 NO RMS Displacement 0.000277 0.000004 NO Predicted change in Energy=-1.322712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175281 5.329353 7.729682 2 9 0 -0.351474 7.445213 1.380943 3 9 0 2.912262 10.177806 4.807873 4 8 0 2.680969 5.922159 5.015054 5 1 0 1.731654 5.731138 4.976866 6 7 0 5.247578 6.054110 1.651747 7 7 0 4.962973 8.133071 2.520688 8 7 0 4.760266 7.180729 3.475641 9 7 0 1.860400 7.715583 8.755999 10 7 0 -0.060905 9.162531 15.994231 11 6 0 5.250800 7.404643 1.453249 12 6 0 4.931789 5.953531 2.933332 13 6 0 4.387721 7.546637 4.827589 14 6 0 2.871985 7.325400 5.117449 15 6 0 1.983546 8.112142 4.084387 16 6 0 1.174551 7.415671 3.176273 17 6 0 0.428002 8.134172 2.249318 18 6 0 0.412527 9.533437 2.233013 19 6 0 1.242589 10.207504 3.111691 20 6 0 2.018428 9.507599 3.996438 21 6 0 2.517322 7.838245 6.464815 22 6 0 2.177626 7.114696 7.595044 23 6 0 1.751516 5.488131 9.367122 24 6 0 1.628961 6.835128 9.746464 25 6 0 1.268367 7.314072 11.095171 26 6 0 1.083426 6.425161 12.167788 27 6 0 0.741613 6.895868 13.428852 28 6 0 0.578891 8.275554 13.639127 29 6 0 0.763508 9.173595 12.573608 30 6 0 1.104806 8.692691 11.317070 31 6 0 0.225909 8.765241 14.938672 32 1 0 5.477045 7.862438 0.500029 33 1 0 4.816776 5.043193 3.502412 34 1 0 1.149196 6.334146 3.136471 35 1 0 -0.287301 10.039633 1.569852 36 1 0 2.519014 8.914799 6.591577 37 1 0 1.604187 4.609775 9.979187 38 1 0 1.208738 5.357200 12.029968 39 1 0 0.601568 6.203219 14.250914 40 1 0 0.638359 10.238203 12.736244 41 1 0 1.247741 9.380049 10.492120 42 1 0 4.640269 8.595351 4.963483 43 1 0 4.956522 6.937184 5.533544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.153170 0.000000 3 F 5.708555 5.464695 0.000000 4 O 2.824242 4.972140 4.266961 0.000000 5 H 2.817132 4.495346 4.603830 0.969095 0.000000 6 N 6.848764 5.775628 5.693830 4.232815 4.849994 7 N 6.539547 5.478641 3.690199 4.039497 4.716303 8 N 5.310988 5.530605 3.764628 2.877024 3.677972 9 N 2.616595 7.704345 4.770394 4.228992 4.270415 10 N 9.380648 14.716718 11.619170 11.771160 11.677760 11 C 7.291039 5.602888 4.940920 4.635542 5.253654 12 C 5.567127 5.705077 5.043500 3.066063 3.803466 13 C 4.270056 5.860855 3.016690 2.363699 3.220716 14 C 3.360560 4.936246 2.869439 1.419880 1.965144 15 C 4.590082 3.633968 2.377585 2.479631 2.555220 16 C 5.107613 2.356446 3.648444 2.807311 2.527875 17 C 6.399561 1.355109 4.110255 4.197400 3.861813 18 C 7.141078 2.381260 3.646066 5.091848 4.870965 19 C 6.781749 3.628606 2.380278 4.904683 4.874005 20 C 5.605306 4.087871 1.380776 3.785753 3.912178 21 C 2.830445 5.850660 2.893956 2.408314 2.696511 22 C 1.790414 6.717190 4.206026 2.886493 2.994659 23 C 1.698823 8.487155 6.642826 4.471326 4.397022 24 C 2.575506 8.618368 6.100003 4.932187 4.896775 25 C 4.011000 9.849229 7.101653 6.395365 6.336717 26 C 4.699971 10.929568 8.461402 7.346206 7.253360 27 C 6.081933 12.109860 9.476503 8.689142 8.589112 28 C 6.793387 12.321450 9.330286 9.183237 9.101521 29 C 6.343100 11.380081 8.119866 8.448682 8.396327 30 C 5.032625 10.119465 6.916799 7.062261 7.025804 31 C 8.220396 13.634070 10.575676 10.610779 10.521912 32 H 8.341825 5.909460 5.522369 5.654041 6.213892 33 H 4.992915 6.081212 5.629889 2.760858 3.487873 34 H 4.812489 2.562881 4.547055 2.458687 2.022358 35 H 8.136003 2.602080 4.554237 6.134627 5.852098 36 H 3.777414 6.127813 2.220682 3.386377 3.655534 37 H 2.429859 9.262512 7.710805 5.246372 5.128052 38 H 4.407658 10.963384 8.848667 7.189969 7.082339 39 H 6.765108 12.964837 10.502746 9.471220 9.354567 40 H 7.178064 11.735562 8.248233 9.078396 9.039739 41 H 4.989943 9.450642 5.976430 6.633958 6.630743 42 H 4.939106 6.250992 2.348273 3.314735 4.082148 43 H 3.891458 6.758477 3.899644 2.545044 3.487723 6 7 8 9 10 6 N 0.000000 7 N 2.271153 0.000000 8 N 2.198485 1.363811 0.000000 9 N 8.043871 6.977060 6.047931 0.000000 10 N 15.606060 14.416501 13.560469 7.627390 0.000000 11 C 1.365047 1.323962 2.093044 8.057397 15.580261 12 C 1.323744 2.218477 1.352603 6.814815 14.346141 13 C 3.612889 2.448798 1.449290 4.674216 12.128284 14 C 4.389841 3.430412 2.506404 3.796656 11.414083 15 C 4.561485 3.364904 2.991367 4.690030 12.129611 16 C 4.557145 3.911086 3.605852 5.629714 12.995304 17 C 5.283187 4.543083 4.602329 6.675618 13.791997 18 C 5.985090 4.769732 5.097273 6.924614 13.774354 19 C 5.951643 4.300443 4.654877 6.200773 12.990416 20 C 5.277459 3.568965 3.633624 5.088194 12.181532 21 C 5.814040 4.650191 3.794507 2.386654 9.960459 22 C 6.772904 5.877443 4.862496 1.345182 8.930341 23 C 8.489393 8.011419 6.828398 2.312330 7.791319 24 C 8.901057 8.063010 7.017672 1.345283 6.878012 25 C 10.324722 9.372440 8.382623 2.446107 5.402273 26 C 11.316578 10.537285 9.468022 3.729501 4.841937 27 C 12.637740 11.761742 10.737649 4.874337 3.516101 28 C 13.054836 11.952413 11.044409 5.079446 2.596648 29 C 12.211679 10.944378 10.135018 4.231206 3.518585 30 C 10.841731 9.621588 8.782734 2.843369 4.843085 31 C 14.460628 13.305854 12.428682 6.480647 1.163747 32 H 2.156191 2.102516 3.135725 9.014585 16.505437 33 H 2.152325 3.245381 2.138451 6.594089 14.028766 34 H 4.368015 4.261480 3.724455 5.830375 13.220670 35 H 6.820995 5.666078 6.106004 7.852040 14.452795 36 H 6.326968 4.812086 4.211801 2.560589 9.753320 37 H 9.203622 8.906417 7.672466 3.347816 7.725339 38 H 11.158198 10.593685 9.440080 4.087237 5.639851 39 H 13.429320 12.662716 11.591238 5.836608 3.497936 40 H 12.712892 11.291212 10.587588 4.868198 3.501503 41 H 10.257327 8.882659 8.148976 2.481917 5.659779 42 H 4.218332 2.507008 2.056508 4.783811 12.004172 43 H 3.991602 3.241526 2.081537 4.536088 11.813243 11 12 13 14 15 11 C 0.000000 12 C 2.097174 0.000000 13 C 3.485863 2.534207 0.000000 14 C 4.369370 3.300785 1.558980 0.000000 15 C 4.254221 3.831014 2.579187 1.573374 0.000000 16 C 4.425465 4.039024 3.615032 2.580232 1.401505 17 C 4.942198 5.050463 4.761518 3.854004 2.405760 18 C 5.343097 5.807745 5.146005 4.386836 2.813497 19 C 5.164515 5.633675 4.462777 3.870985 2.426046 20 C 4.619357 4.716913 3.185865 2.597541 1.398661 21 C 5.725007 4.674738 2.502786 1.484653 2.454867 22 C 6.873872 5.537623 3.567898 2.581668 3.654761 23 C 8.862697 7.191967 5.638651 4.763480 5.903098 24 C 9.067496 7.622641 5.684394 4.818014 5.815119 25 C 10.432384 9.049163 7.004787 6.189094 7.092213 26 C 11.538099 10.015363 8.127397 7.329165 8.306472 27 C 12.806509 11.340260 9.364791 8.590832 9.504774 28 C 13.079788 11.787856 9.627134 8.875814 9.658820 29 C 12.121360 10.985367 8.705327 7.965916 8.641877 30 C 10.776980 9.614356 7.362359 6.589970 7.308961 31 C 14.455358 13.197697 11.001803 10.272842 11.015050 32 H 1.081384 3.140413 4.473716 5.328725 5.011438 33 H 3.156563 1.079720 2.864859 3.405734 4.217148 34 H 4.560960 3.807118 3.849423 2.806219 2.180816 35 H 6.134112 6.767142 6.219623 5.471160 3.898058 36 H 6.012124 5.288984 2.911286 2.196323 2.686445 37 H 9.685076 7.907129 6.550739 5.711255 6.867252 38 H 11.506402 9.847107 8.171526 7.377204 8.445253 39 H 13.668906 12.120265 10.243963 9.478094 10.436097 40 H 12.514378 11.527751 9.156914 8.456923 9.010232 41 H 10.081066 9.080116 6.731105 5.978866 6.573282 42 H 3.756630 3.344504 1.087221 2.182500 2.839802 43 H 4.117514 2.780159 1.092401 2.160819 3.509868 16 17 18 19 20 16 C 0.000000 17 C 1.390261 0.000000 18 C 2.440359 1.399445 0.000000 19 C 2.793409 2.388713 1.383996 0.000000 20 C 2.400200 2.732799 2.385216 1.369150 0.000000 21 C 3.577166 4.714154 5.021154 4.299044 3.021345 22 C 4.541176 5.716406 6.141438 5.526320 4.324499 23 C 6.509602 7.708201 8.309808 7.852511 6.713540 24 C 6.611424 7.703052 8.075427 7.452679 6.352683 25 C 7.920106 8.923446 9.175832 8.491677 7.467674 26 C 9.046367 10.085948 10.431262 9.815516 8.783314 27 C 10.274872 11.252276 11.507036 10.847199 9.870249 28 C 10.515014 11.391686 11.476471 10.723798 9.827088 29 C 9.569177 10.381904 10.352805 9.530287 8.674919 30 C 8.240644 9.110112 9.149109 8.345172 7.422293 31 C 11.877512 12.706644 12.730229 11.957895 11.112907 32 H 5.086584 5.350392 5.607568 5.500066 5.185891 33 H 4.358993 5.512326 6.416469 6.292661 5.292045 34 H 1.082554 2.132429 3.405051 3.874563 3.400869 35 H 3.406285 2.145720 1.088933 2.178534 3.389361 36 H 3.964753 4.882308 4.880275 3.925552 2.708642 37 H 7.371383 8.576460 9.255577 8.867234 7.742968 38 H 9.089906 10.197168 10.679665 10.151959 9.078492 39 H 11.155538 12.157179 12.472210 11.854430 10.866494 40 H 9.982346 10.697982 10.529272 9.643551 8.878208 41 H 7.575339 8.376632 8.302648 7.426672 6.542485 42 H 4.073937 5.032154 5.119499 4.191945 2.939629 43 H 4.482074 5.720701 6.187239 5.509416 4.195489 21 22 23 24 25 21 C 0.000000 22 C 1.384317 0.000000 23 C 3.812202 2.442856 0.000000 24 C 3.544665 2.237811 1.404749 0.000000 25 C 4.824401 3.621794 2.560009 1.475950 0.000000 26 C 6.047872 4.752128 3.027886 2.515649 1.405302 27 C 7.248380 6.011932 4.415798 3.788279 2.428668 28 C 7.444428 6.358812 5.234004 4.281390 2.805626 29 C 6.494333 5.570000 4.984010 3.769639 2.428679 30 C 5.125393 4.182641 3.806538 2.488389 1.405909 31 C 8.827012 7.775756 6.641468 5.714273 4.238527 32 H 6.658771 7.860313 9.906677 10.067755 11.413620 33 H 4.677141 5.292058 6.632392 7.236117 8.683208 34 H 3.900252 4.641745 6.316609 6.646290 8.019686 35 H 6.055798 7.136810 9.255829 8.988765 10.028983 36 H 1.083993 2.088986 4.476021 3.882079 4.940527 37 H 4.858770 3.505367 1.080665 2.237625 2.944727 38 H 6.232087 4.867863 2.720753 2.752317 2.169505 39 H 8.183322 6.900388 5.068052 4.663144 3.411353 40 H 6.972884 6.209475 5.929021 4.636917 3.411828 41 H 4.495350 3.793357 4.082455 2.679171 2.152291 42 H 2.708157 3.896417 6.114880 5.919736 7.114001 43 H 2.762042 3.464615 5.202706 5.369523 6.684028 26 27 28 29 30 26 C 0.000000 27 C 1.388771 0.000000 28 C 2.417302 1.405072 0.000000 29 C 2.796592 2.433097 1.405664 0.000000 30 C 2.421956 2.796445 2.417135 1.388035 0.000000 31 C 3.726810 2.457654 1.432901 2.459531 3.727429 32 H 12.550149 13.802646 14.028488 13.027198 11.696759 33 H 9.536062 10.889149 11.452547 10.759917 9.389699 34 H 9.032015 10.315753 10.695798 9.862595 8.513924 35 H 11.280937 12.311693 12.228233 11.087690 9.937831 36 H 6.273224 7.347350 7.337620 6.239669 4.937570 37 H 2.890811 4.227344 5.280561 5.316598 4.325449 38 H 1.084084 2.131333 3.391591 3.880547 3.412408 39 H 2.149619 1.084049 2.160873 3.415072 3.880485 40 H 3.880788 3.414904 2.161186 1.084206 2.149474 41 H 3.400915 3.879653 3.401606 2.147021 1.083251 42 H 8.322431 9.473660 9.584564 8.560237 7.271660 43 H 7.699106 8.950031 9.308886 8.493845 7.167056 31 32 33 34 35 31 C 0.000000 32 H 15.390384 0.000000 33 H 12.873141 4.171139 0.000000 34 H 12.085307 5.293088 3.905332 0.000000 35 H 13.439227 6.253989 7.399378 4.271820 0.000000 36 H 8.657638 6.853056 5.460036 4.524813 5.861602 37 H 6.615439 10.743988 7.242734 7.071297 10.187149 38 H 4.587075 12.547278 9.264759 8.947193 11.557567 39 H 2.679196 14.683669 11.603618 11.128697 13.278460 40 H 2.681496 13.370943 11.389072 10.375850 11.206453 41 H 4.603689 10.955914 8.966736 7.961960 9.077350 42 H 10.909621 4.599976 3.844959 4.542974 6.154967 43 H 10.685360 5.144251 2.780689 4.539312 7.268681 36 37 38 39 40 36 H 0.000000 37 H 5.553921 0.000000 38 H 6.629437 2.218271 0.000000 39 H 8.348336 4.668186 2.452958 0.000000 40 H 6.560884 6.341403 4.964711 4.310067 0.000000 41 H 4.128780 4.810994 4.306949 4.963700 2.478683 42 H 2.693039 7.089421 8.496838 10.406238 8.895508 43 H 3.312377 6.034793 7.664579 9.772250 9.023422 41 42 43 41 H 0.000000 42 H 6.533822 0.000000 43 H 6.656585 1.781713 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099055 0.0577970 0.0546278 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4504740410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000272 -0.000146 0.000079 Rot= 1.000000 0.000002 0.000000 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2928 230. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634081 A.U. after 7 cycles NFock= 7 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 0.000005601 0.000003137 -0.000007097 2 9 -0.000002258 0.000002597 0.000002460 3 9 -0.000005684 -0.000000730 -0.000001751 4 8 0.000004051 0.000012233 -0.000001896 5 1 -0.000006957 -0.000002175 0.000001220 6 7 -0.000002172 0.000001409 -0.000001310 7 7 -0.000006935 0.000003079 0.000003426 8 7 0.000002759 0.000004001 -0.000002174 9 7 -0.000002965 0.000000414 -0.000002442 10 7 0.000001610 -0.000001617 -0.000002574 11 6 0.000003168 -0.000009901 0.000003673 12 6 -0.000001549 0.000001139 -0.000002134 13 6 0.000003859 0.000005368 -0.000003276 14 6 0.000010553 -0.000023859 0.000009922 15 6 -0.000011265 0.000019850 -0.000011835 16 6 -0.000005593 -0.000008850 0.000003311 17 6 0.000006357 -0.000000370 0.000002101 18 6 -0.000000167 0.000004668 -0.000000876 19 6 -0.000005379 -0.000005178 -0.000004530 20 6 0.000010402 -0.000001053 0.000009396 21 6 -0.000000743 0.000007551 -0.000005585 22 6 -0.000004364 -0.000004200 0.000001388 23 6 -0.000003952 0.000000192 0.000010048 24 6 0.000002567 -0.000004784 -0.000003512 25 6 0.000001835 -0.000001546 -0.000001257 26 6 -0.000003131 0.000001561 0.000006892 27 6 0.000002674 -0.000003635 -0.000005830 28 6 -0.000000120 0.000002001 0.000000302 29 6 0.000001641 -0.000004314 -0.000001958 30 6 0.000002001 0.000005672 0.000004060 31 6 0.000001696 0.000000548 0.000003446 32 1 -0.000001136 0.000000146 0.000000298 33 1 0.000000003 -0.000001288 -0.000003716 34 1 0.000000890 0.000000969 -0.000002176 35 1 0.000000695 0.000002694 0.000001708 36 1 0.000002028 -0.000000812 0.000000721 37 1 0.000001366 0.000000322 -0.000000272 38 1 -0.000001073 -0.000000490 -0.000000103 39 1 0.000000573 -0.000001221 0.000000972 40 1 0.000001109 0.000000921 0.000000547 41 1 0.000000599 -0.000000857 0.000000967 42 1 -0.000001671 -0.000001331 0.000000144 43 1 -0.000000922 -0.000002259 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023859 RMS 0.000004945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012438 RMS 0.000002252 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= -1.70D-08 DEPred=-1.32D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.27D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00270 0.00855 0.00939 0.01085 Eigenvalues --- 0.01213 0.01458 0.01499 0.01594 0.01707 Eigenvalues --- 0.01732 0.01759 0.01947 0.02013 0.02018 Eigenvalues --- 0.02041 0.02076 0.02084 0.02090 0.02127 Eigenvalues --- 0.02129 0.02146 0.02150 0.02160 0.02166 Eigenvalues --- 0.02212 0.02239 0.02288 0.02316 0.02386 Eigenvalues --- 0.02432 0.02452 0.02513 0.03569 0.04348 Eigenvalues --- 0.05476 0.05508 0.06444 0.06732 0.07712 Eigenvalues --- 0.07956 0.08175 0.09450 0.12651 0.13155 Eigenvalues --- 0.15745 0.15864 0.15948 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16056 0.16090 Eigenvalues --- 0.16420 0.17690 0.20278 0.21454 0.22033 Eigenvalues --- 0.22433 0.22970 0.23280 0.23566 0.23781 Eigenvalues --- 0.23882 0.24047 0.24435 0.24872 0.24957 Eigenvalues --- 0.25001 0.25044 0.25189 0.25777 0.25920 Eigenvalues --- 0.26273 0.27353 0.31163 0.32954 0.33598 Eigenvalues --- 0.34382 0.34692 0.34996 0.35097 0.35316 Eigenvalues --- 0.35373 0.35394 0.35497 0.35568 0.35679 Eigenvalues --- 0.35889 0.35947 0.36236 0.37794 0.38751 Eigenvalues --- 0.38904 0.39803 0.40736 0.41216 0.41897 Eigenvalues --- 0.42683 0.43663 0.44053 0.44772 0.45123 Eigenvalues --- 0.45410 0.45907 0.46111 0.46237 0.47781 Eigenvalues --- 0.48471 0.49698 0.50619 0.50676 0.52070 Eigenvalues --- 0.52682 0.53127 0.53868 0.54604 0.54966 Eigenvalues --- 0.58906 0.64555 1.25633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.67355452D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085646 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38339 -0.00000 -0.00006 -0.00000 -0.00006 3.38334 R2 3.21031 0.00001 0.00000 0.00001 0.00002 3.21033 R3 2.56079 -0.00000 0.00001 -0.00000 0.00000 2.56079 R4 2.60929 -0.00001 -0.00005 -0.00001 -0.00006 2.60923 R5 1.83132 0.00001 0.00005 -0.00002 0.00003 1.83136 R6 2.68318 -0.00001 -0.00006 0.00000 -0.00005 2.68313 R7 2.57956 -0.00001 -0.00001 -0.00000 -0.00001 2.57955 R8 2.50151 -0.00000 0.00000 0.00001 0.00001 2.50153 R9 2.57723 -0.00000 -0.00002 0.00001 -0.00001 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00001 2.50193 R11 2.55605 0.00000 -0.00000 -0.00000 -0.00001 2.55604 R12 2.73876 -0.00000 -0.00000 0.00001 0.00001 2.73877 R13 2.54203 -0.00000 -0.00001 -0.00000 -0.00001 2.54202 R14 2.54222 0.00000 -0.00000 0.00002 0.00001 2.54223 R15 2.19916 -0.00000 -0.00001 0.00000 -0.00001 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00002 -0.00001 0.00001 2.04038 R18 2.94604 0.00000 -0.00002 0.00001 -0.00001 2.94604 R19 2.05455 -0.00000 0.00002 -0.00001 0.00001 2.05456 R20 2.06434 0.00000 0.00002 -0.00001 0.00001 2.06435 R21 2.97325 0.00001 0.00008 0.00000 0.00008 2.97333 R22 2.80559 -0.00000 -0.00004 0.00000 -0.00004 2.80555 R23 2.64846 0.00000 0.00003 -0.00001 0.00002 2.64848 R24 2.64309 -0.00000 -0.00002 0.00000 -0.00001 2.64307 R25 2.62721 -0.00000 -0.00000 -0.00000 -0.00000 2.62721 R26 2.04573 -0.00000 0.00001 -0.00000 0.00001 2.04574 R27 2.64457 0.00000 -0.00004 0.00002 -0.00001 2.64455 R28 2.61537 -0.00001 -0.00002 -0.00000 -0.00002 2.61536 R29 2.05779 -0.00000 0.00001 -0.00001 0.00001 2.05779 R30 2.58732 0.00000 0.00005 -0.00001 0.00003 2.58735 R31 2.61598 0.00000 0.00001 0.00001 0.00002 2.61600 R32 2.04845 -0.00000 0.00001 -0.00000 0.00001 2.04846 R33 2.65459 -0.00000 0.00002 -0.00001 0.00000 2.65460 R34 2.04216 -0.00000 0.00001 -0.00001 0.00001 2.04217 R35 2.78914 0.00000 -0.00003 0.00002 -0.00001 2.78913 R36 2.65564 0.00000 -0.00001 0.00001 0.00000 2.65564 R37 2.65678 0.00000 -0.00000 0.00001 0.00000 2.65678 R38 2.62440 -0.00001 -0.00001 -0.00000 -0.00001 2.62438 R39 2.04862 -0.00000 0.00002 -0.00001 0.00001 2.04863 R40 2.65520 0.00000 -0.00001 0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00002 -0.00001 0.00001 2.04857 R42 2.65632 -0.00000 -0.00001 0.00000 -0.00001 2.65631 R43 2.70779 -0.00000 0.00003 -0.00001 0.00002 2.70781 R44 2.62301 -0.00000 0.00001 -0.00001 0.00000 2.62301 R45 2.04885 0.00000 0.00001 -0.00001 0.00001 2.04886 R46 2.04705 -0.00000 0.00001 -0.00001 0.00000 2.04705 A1 1.55041 0.00000 -0.00001 0.00002 0.00001 1.55041 A2 1.90649 0.00000 0.00001 0.00001 0.00001 1.90651 A3 1.78904 -0.00000 -0.00003 0.00002 -0.00002 1.78903 A4 1.78509 -0.00000 -0.00006 0.00004 -0.00002 1.78507 A5 1.91130 0.00000 0.00005 -0.00003 0.00001 1.91132 A6 2.11190 -0.00000 -0.00000 0.00002 0.00001 2.11192 A7 2.25967 0.00000 -0.00004 0.00001 -0.00003 2.25964 A8 1.96453 0.00000 -0.00003 0.00002 -0.00000 1.96453 A9 2.01151 0.00000 0.00006 -0.00004 0.00002 2.01153 A10 2.15019 -0.00000 -0.00004 0.00002 -0.00002 2.15017 A11 2.12147 -0.00000 -0.00002 0.00002 -0.00000 2.12146 A12 1.92782 0.00000 -0.00001 0.00001 0.00000 1.92782 A13 2.21398 -0.00000 -0.00004 0.00000 -0.00003 2.21395 A14 2.14139 0.00000 0.00005 -0.00001 0.00003 2.14142 A15 1.96875 0.00000 -0.00003 0.00002 -0.00001 1.96874 A16 1.87593 0.00000 0.00003 -0.00001 0.00002 1.87595 A17 1.90513 -0.00000 -0.00007 0.00002 -0.00004 1.90508 A18 1.91717 -0.00000 0.00002 -0.00001 0.00001 1.91718 A19 1.88275 -0.00000 0.00002 -0.00001 0.00001 1.88276 A20 1.91391 0.00000 0.00004 -0.00002 0.00002 1.91392 A21 1.83137 -0.00000 0.00005 0.00001 0.00006 1.83143 A22 1.95073 0.00000 0.00006 -0.00005 0.00001 1.95074 A23 1.95486 0.00000 0.00005 -0.00000 0.00005 1.95491 A24 1.93475 0.00000 -0.00006 0.00004 -0.00002 1.93473 A25 1.93048 0.00000 -0.00002 0.00004 0.00002 1.93050 A26 1.86320 -0.00000 -0.00008 -0.00003 -0.00011 1.86309 A27 2.09775 -0.00000 0.00002 -0.00004 -0.00001 2.09773 A28 2.12480 -0.00000 -0.00005 0.00003 -0.00002 2.12478 A29 2.05947 0.00001 0.00002 0.00001 0.00003 2.05950 A30 2.07735 -0.00000 -0.00004 0.00000 -0.00003 2.07731 A31 2.13390 0.00000 0.00008 -0.00002 0.00007 2.13397 A32 2.07057 0.00000 -0.00005 0.00001 -0.00004 2.07053 A33 2.06393 0.00000 0.00000 -0.00001 -0.00000 2.06393 A34 2.08808 -0.00000 -0.00003 0.00001 -0.00002 2.08806 A35 2.12993 0.00000 0.00003 -0.00001 0.00002 2.12995 A36 2.06344 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 A37 2.07031 0.00000 0.00003 -0.00000 0.00002 2.07033 A38 2.14801 -0.00000 -0.00002 0.00000 -0.00002 2.14798 A39 2.09572 0.00000 -0.00000 0.00001 0.00001 2.09573 A40 2.05270 0.00000 0.00001 0.00002 0.00003 2.05272 A41 2.09260 -0.00000 0.00001 0.00000 0.00001 2.09261 A42 2.13711 -0.00000 -0.00002 -0.00001 -0.00003 2.13708 A43 2.23830 -0.00000 -0.00000 0.00002 0.00002 2.23831 A44 2.03623 0.00000 0.00003 -0.00001 0.00001 2.03625 A45 2.00865 0.00000 -0.00003 -0.00000 -0.00003 2.00862 A46 1.96083 -0.00000 0.00004 -0.00002 0.00001 1.96085 A47 2.19311 0.00000 -0.00001 0.00002 0.00000 2.19311 A48 2.12825 -0.00000 -0.00002 0.00000 -0.00002 2.12823 A49 1.95160 -0.00000 -0.00001 -0.00001 -0.00001 1.95159 A50 2.09897 0.00000 -0.00002 -0.00000 -0.00002 2.09895 A51 2.23259 0.00000 0.00002 0.00001 0.00003 2.23262 A52 1.99736 0.00000 0.00000 -0.00001 -0.00001 1.99735 A53 2.09721 -0.00000 -0.00003 0.00000 -0.00003 2.09718 A54 2.18859 0.00000 0.00003 0.00000 0.00003 2.18862 A55 2.12275 0.00000 -0.00001 0.00001 -0.00000 2.12275 A56 2.08386 0.00000 0.00001 -0.00000 0.00001 2.08387 A57 2.07657 -0.00000 -0.00000 -0.00001 -0.00001 2.07656 A58 2.10723 0.00000 -0.00000 0.00001 0.00001 2.10724 A59 2.10701 -0.00000 -0.00000 0.00001 0.00000 2.10702 A60 2.06893 -0.00000 0.00001 -0.00001 -0.00001 2.06892 A61 2.09118 0.00000 0.00001 -0.00001 0.00001 2.09118 A62 2.09882 -0.00000 -0.00000 0.00000 -0.00000 2.09882 A63 2.09319 -0.00000 -0.00001 0.00000 -0.00000 2.09319 A64 2.09287 -0.00000 -0.00001 0.00000 -0.00001 2.09286 A65 2.09419 0.00000 0.00001 -0.00000 0.00001 2.09420 A66 2.09612 0.00000 0.00000 -0.00000 -0.00000 2.09612 A67 2.09111 0.00000 0.00001 -0.00000 0.00001 2.09112 A68 2.09262 -0.00000 -0.00001 0.00001 -0.00000 2.09261 A69 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A70 2.10741 -0.00000 -0.00000 0.00000 -0.00000 2.10741 A71 2.07907 0.00000 0.00000 0.00000 0.00001 2.07907 A72 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A73 3.14122 0.00000 0.00004 -0.00003 0.00002 3.14124 A74 3.14145 -0.00000 -0.00052 0.00048 -0.00004 3.14140 D1 -0.00619 0.00000 -0.00012 0.00021 0.00008 -0.00610 D2 3.08797 0.00000 -0.00004 0.00012 0.00008 3.08805 D3 0.00052 -0.00000 0.00014 -0.00020 -0.00006 0.00046 D4 3.13550 0.00000 0.00011 -0.00002 0.00010 3.13560 D5 -2.91114 -0.00000 -0.00004 0.00022 0.00018 -2.91096 D6 -0.81308 0.00000 -0.00005 0.00025 0.00020 -0.81288 D7 1.27689 -0.00000 -0.00008 0.00018 0.00009 1.27699 D8 0.00242 -0.00000 -0.00002 -0.00008 -0.00010 0.00233 D9 3.13680 0.00000 -0.00003 0.00005 0.00002 3.13682 D10 -0.00425 0.00000 0.00005 -0.00004 0.00001 -0.00424 D11 3.13663 0.00000 -0.00005 0.00007 0.00002 3.13666 D12 -0.00303 -0.00000 0.00005 -0.00017 -0.00012 -0.00315 D13 -3.12049 -0.00000 0.00010 -0.00011 -0.00001 -3.12050 D14 0.00036 0.00000 -0.00002 0.00016 0.00014 0.00050 D15 -3.13415 0.00000 -0.00000 0.00003 0.00003 -3.13412 D16 0.00484 0.00000 -0.00007 0.00014 0.00007 0.00491 D17 -3.13609 0.00000 0.00003 0.00003 0.00006 -3.13603 D18 3.11963 0.00000 -0.00012 0.00007 -0.00005 3.11958 D19 -0.02130 0.00000 -0.00002 -0.00004 -0.00006 -0.02136 D20 1.79306 -0.00000 -0.00011 -0.00011 -0.00022 1.79284 D21 -0.32284 -0.00000 -0.00014 -0.00011 -0.00024 -0.32309 D22 -2.39748 -0.00000 -0.00016 -0.00009 -0.00025 -2.39774 D23 -1.31906 -0.00000 -0.00006 -0.00003 -0.00009 -1.31915 D24 2.84822 0.00000 -0.00008 -0.00003 -0.00011 2.84811 D25 0.77358 -0.00000 -0.00010 -0.00002 -0.00012 0.77346 D26 0.01038 -0.00000 0.00007 -0.00016 -0.00009 0.01029 D27 -3.08580 -0.00000 -0.00001 -0.00007 -0.00008 -3.08588 D28 -0.01020 -0.00000 0.00004 0.00000 0.00004 -0.01016 D29 3.14025 0.00000 -0.00001 0.00003 0.00002 3.14027 D30 1.12751 -0.00000 -0.00007 0.00003 -0.00004 1.12747 D31 -0.98114 -0.00000 -0.00014 0.00007 -0.00007 -0.98121 D32 -3.04439 0.00000 0.00001 0.00005 0.00006 -3.04432 D33 -3.06338 -0.00000 -0.00005 0.00004 -0.00001 -3.06339 D34 1.11117 -0.00000 -0.00012 0.00007 -0.00004 1.11112 D35 -0.95208 0.00000 0.00003 0.00006 0.00009 -0.95199 D36 -0.97798 -0.00000 0.00002 -0.00000 0.00002 -0.97796 D37 -3.08662 -0.00000 -0.00005 0.00004 -0.00001 -3.08663 D38 1.13332 0.00000 0.00010 0.00002 0.00012 1.13344 D39 -0.04170 -0.00000 -0.00017 0.00018 0.00001 -0.04169 D40 -3.13032 -0.00000 -0.00002 0.00002 -0.00000 -3.13032 D41 1.99472 -0.00000 -0.00011 0.00018 0.00008 1.99480 D42 -1.09390 -0.00000 0.00004 0.00002 0.00006 -1.09384 D43 -2.18479 0.00000 -0.00021 0.00024 0.00002 -2.18477 D44 1.00977 -0.00000 -0.00006 0.00007 0.00001 1.00978 D45 0.12328 0.00000 -0.00032 0.00003 -0.00030 0.12298 D46 -3.01579 0.00000 -0.00022 0.00004 -0.00017 -3.01596 D47 -1.91300 -0.00000 -0.00041 -0.00000 -0.00041 -1.91341 D48 1.23112 -0.00000 -0.00030 0.00002 -0.00029 1.23084 D49 2.26379 -0.00000 -0.00028 -0.00006 -0.00033 2.26345 D50 -0.87528 -0.00000 -0.00017 -0.00004 -0.00021 -0.87549 D51 -3.11041 0.00000 0.00004 -0.00006 -0.00002 -3.11043 D52 -0.02574 -0.00000 -0.00007 -0.00005 -0.00012 -0.02586 D53 -0.01983 0.00000 -0.00010 0.00010 -0.00001 -0.01984 D54 3.06484 -0.00000 -0.00022 0.00011 -0.00011 3.06473 D55 0.05327 -0.00000 0.00008 -0.00005 0.00002 0.05329 D56 -3.13073 -0.00000 -0.00008 0.00015 0.00007 -3.13065 D57 -3.03647 -0.00000 0.00022 -0.00021 0.00001 -3.03646 D58 0.06272 -0.00000 0.00007 -0.00001 0.00006 0.06278 D59 -3.13865 0.00000 -0.00002 0.00003 0.00001 -3.13864 D60 -0.05089 -0.00000 0.00006 -0.00010 -0.00004 -0.05092 D61 0.05778 0.00000 0.00009 0.00001 0.00010 0.05788 D62 -3.13764 0.00000 0.00017 -0.00011 0.00006 -3.13758 D63 -3.11638 -0.00000 0.00011 -0.00012 -0.00001 -3.11639 D64 0.08099 -0.00000 0.00007 -0.00002 0.00005 0.08104 D65 0.07977 -0.00000 0.00002 0.00001 0.00003 0.07980 D66 -3.00605 0.00000 -0.00002 0.00011 0.00009 -3.00596 D67 -0.03684 0.00000 -0.00006 0.00008 0.00002 -0.03681 D68 3.04633 -0.00000 -0.00002 -0.00002 -0.00004 3.04629 D69 3.06424 0.00000 -0.00014 0.00013 -0.00002 3.06422 D70 -0.03402 -0.00000 0.00002 -0.00008 -0.00007 -0.03408 D71 0.06642 0.00000 0.00012 0.00014 0.00026 0.06668 D72 -3.12687 0.00000 0.00021 0.00004 0.00025 -3.12662 D73 -3.07767 0.00000 0.00002 0.00012 0.00014 -3.07753 D74 0.01222 0.00000 0.00010 0.00003 0.00013 0.01236 D75 0.00531 0.00000 -0.00013 0.00016 0.00003 0.00534 D76 3.13751 0.00000 -0.00008 0.00013 0.00004 3.13755 D77 -3.12904 -0.00000 -0.00010 -0.00004 -0.00014 -3.12918 D78 0.00316 -0.00000 -0.00005 -0.00007 -0.00013 0.00304 D79 -3.08701 -0.00000 -0.00068 -0.00040 -0.00109 -3.08809 D80 0.05458 -0.00000 -0.00063 -0.00041 -0.00104 0.05354 D81 0.06448 -0.00000 -0.00073 -0.00037 -0.00110 0.06338 D82 -3.07712 -0.00000 -0.00068 -0.00038 -0.00106 -3.07818 D83 -3.13930 -0.00000 0.00001 -0.00001 -0.00000 -3.13930 D84 0.00701 -0.00000 -0.00005 -0.00004 -0.00009 0.00692 D85 0.00230 -0.00000 -0.00003 -0.00001 -0.00004 0.00225 D86 -3.13457 -0.00000 -0.00010 -0.00003 -0.00013 -3.13470 D87 3.13951 -0.00000 -0.00001 0.00001 -0.00000 3.13951 D88 -0.00101 -0.00000 -0.00002 0.00001 -0.00001 -0.00102 D89 -0.00209 0.00000 0.00004 0.00000 0.00004 -0.00205 D90 3.14057 0.00000 0.00003 0.00000 0.00003 3.14061 D91 -0.00083 0.00000 0.00001 0.00001 0.00002 -0.00081 D92 -3.14080 -0.00000 -0.00000 -0.00001 -0.00001 -3.14082 D93 3.13614 0.00000 0.00007 0.00004 0.00010 3.13624 D94 -0.00384 0.00000 0.00006 0.00002 0.00008 -0.00376 D95 -0.00087 0.00000 0.00002 -0.00001 0.00001 -0.00086 D96 3.14131 0.00000 0.00002 -0.00002 -0.00000 3.14131 D97 3.13911 0.00000 0.00003 0.00001 0.00004 3.13915 D98 -0.00190 0.00000 0.00003 -0.00000 0.00003 -0.00187 D99 0.00107 -0.00000 -0.00002 0.00001 -0.00001 0.00105 D100 -3.14107 -0.00000 -0.00002 0.00001 -0.00001 -3.14108 D101 -3.14111 -0.00000 -0.00002 0.00001 -0.00000 -3.14111 D102 -0.00006 -0.00000 -0.00001 0.00002 0.00000 -0.00006 D103 0.00043 -0.00000 -0.00001 -0.00000 -0.00001 0.00042 D104 3.14094 0.00000 -0.00000 -0.00000 -0.00000 3.14093 D105 -3.14061 -0.00000 -0.00001 -0.00000 -0.00002 -3.14063 D106 -0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00012 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005110 0.000006 NO RMS Displacement 0.000856 0.000004 NO Predicted change in Energy=-1.336781D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175883 5.329264 7.729813 2 9 0 -0.351942 7.444816 1.381749 3 9 0 2.912237 10.177714 4.807973 4 8 0 2.681615 5.922043 5.015115 5 1 0 1.732308 5.730883 4.976955 6 7 0 5.247552 6.054422 1.651345 7 7 0 4.962470 8.133351 2.520241 8 7 0 4.760410 7.180999 3.475312 9 7 0 1.860758 7.715496 8.756007 10 7 0 -0.061597 9.162835 15.993862 11 6 0 5.250323 7.404941 1.452793 12 6 0 4.932149 5.953824 2.933029 13 6 0 4.388077 7.546831 4.827344 14 6 0 2.872449 7.325280 5.117507 15 6 0 1.983641 8.111957 4.084646 16 6 0 1.174527 7.415384 3.176700 17 6 0 0.427659 8.133836 2.249967 18 6 0 0.411943 9.533092 2.233746 19 6 0 1.242107 10.207242 3.112248 20 6 0 2.018322 9.507417 3.996757 21 6 0 2.517906 7.838111 6.464889 22 6 0 2.178134 7.114572 7.595115 23 6 0 1.751805 5.488059 9.367181 24 6 0 1.629168 6.835066 9.746467 25 6 0 1.268371 7.314086 11.095089 26 6 0 1.082002 6.425133 12.167426 27 6 0 0.740023 6.895907 13.428413 28 6 0 0.578547 8.275703 13.638906 29 6 0 0.764564 9.173782 12.573669 30 6 0 1.106021 8.692815 11.317197 31 6 0 0.225393 8.765467 14.938385 32 1 0 5.476153 7.862746 0.499477 33 1 0 4.817587 5.043463 3.502168 34 1 0 1.149350 6.333857 3.136756 35 1 0 -0.288171 10.039232 1.570839 36 1 0 2.519639 8.914664 6.591682 37 1 0 1.604515 4.609697 9.979252 38 1 0 1.206238 5.357065 12.029426 39 1 0 0.598864 6.203213 14.250256 40 1 0 0.640368 10.238481 12.736469 41 1 0 1.250026 9.380213 10.492466 42 1 0 4.640451 8.595594 4.963213 43 1 0 4.957154 6.937447 5.533147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152858 0.000000 3 F 5.708489 5.464669 0.000000 4 O 2.824312 4.972188 4.266947 0.000000 5 H 2.817141 4.495239 4.603813 0.969113 0.000000 6 N 6.848999 5.775829 5.693816 4.232790 4.849876 7 N 6.539695 5.478432 3.690067 4.039379 4.716062 8 N 5.311260 5.530709 3.764576 2.877039 3.677929 9 N 2.616578 7.703830 4.770230 4.229013 4.270412 10 N 9.380676 14.715630 11.618855 11.771187 11.677698 11 C 7.291200 5.602856 4.940865 4.635449 5.253438 12 C 5.567425 5.705361 5.043481 3.066104 3.803461 13 C 4.270332 5.860913 3.016625 2.363727 3.220738 14 C 3.360570 4.936281 2.869455 1.419851 1.965140 15 C 4.589944 3.633962 2.377571 2.479650 2.555171 16 C 5.107392 2.356443 3.648445 2.807339 2.527762 17 C 6.399268 1.355112 4.110227 4.197427 3.861704 18 C 7.140757 2.381242 3.646046 5.091866 4.870868 19 C 6.781483 3.628583 2.380270 4.904693 4.873932 20 C 5.605132 4.087878 1.380743 3.785753 3.912135 21 C 2.830429 5.850557 2.893892 2.408311 2.696575 22 C 1.790384 6.716864 4.205937 2.886524 2.994681 23 C 1.698832 8.486564 6.642729 4.471394 4.396979 24 C 2.575506 8.617720 6.099859 4.932235 4.896743 25 C 4.011007 9.848426 7.101443 6.395399 6.336665 26 C 4.699991 10.928257 8.461276 7.346252 7.253120 27 C 6.081949 12.108502 9.476327 8.689176 8.588891 28 C 6.793406 12.320475 9.330013 9.183267 9.101465 29 C 6.343112 11.379586 8.119508 8.448706 8.396436 30 C 5.032633 10.119105 6.916454 7.062288 7.025947 31 C 8.220426 13.633041 10.575387 10.610814 10.521861 32 H 8.341947 5.909294 5.522308 5.653915 6.213616 33 H 4.993322 6.081669 5.629922 2.761030 3.488049 34 H 4.812396 2.562842 4.547084 2.458792 2.022313 35 H 8.135621 2.602079 4.554210 6.134648 5.851994 36 H 3.777381 6.127792 2.220596 3.386382 3.655638 37 H 2.429858 9.261895 7.710712 5.246432 5.127998 38 H 4.407681 10.961737 8.848643 7.190028 7.081937 39 H 6.765127 12.963182 10.502622 9.471258 9.354245 40 H 7.178080 11.735371 8.247796 9.078416 9.039957 41 H 4.989955 9.450780 5.975987 6.633986 6.631068 42 H 4.939341 6.251013 2.348176 3.314757 4.082162 43 H 3.891924 6.758552 3.899602 2.545090 3.487804 6 7 8 9 10 6 N 0.000000 7 N 2.271167 0.000000 8 N 2.198486 1.363805 0.000000 9 N 8.043989 6.977105 6.048090 0.000000 10 N 15.606316 14.416642 13.560735 7.627371 0.000000 11 C 1.365040 1.323966 2.093024 8.057451 15.580417 12 C 1.323750 2.218479 1.352598 6.814983 14.346449 13 C 3.612887 2.448807 1.449295 4.674417 12.128570 14 C 4.389815 3.430300 2.506395 3.796639 11.414041 15 C 4.561526 3.364705 2.991390 4.689765 12.129171 16 C 4.557242 3.910873 3.605920 5.629355 12.994662 17 C 5.283340 4.542858 4.602401 6.675128 13.791044 18 C 5.985270 4.769555 5.097352 6.924060 13.773240 19 C 5.951785 4.300302 4.654934 6.200285 12.989473 20 C 5.277506 3.568777 3.633617 5.087854 12.180941 21 C 5.814011 4.650087 3.794494 2.386650 9.960425 22 C 6.773010 5.877481 4.862647 1.345178 8.930326 23 C 8.489708 8.011649 6.828752 2.312333 7.791362 24 C 8.901298 8.063174 7.017957 1.345289 6.878019 25 C 10.324967 9.372597 8.382902 2.446091 5.402284 26 C 11.317120 10.537752 9.468625 3.729515 4.841946 27 C 12.638246 11.762166 10.738203 4.874337 3.516118 28 C 13.055088 11.952563 11.044682 5.079430 2.596653 29 C 12.211665 10.944237 10.134992 4.231168 3.518578 30 C 10.841683 9.621415 8.782670 2.843321 4.843083 31 C 14.460888 13.306005 12.428956 6.480637 1.163743 32 H 2.156176 2.102519 3.135708 9.014602 16.505541 33 H 2.152314 3.245394 2.138469 6.594347 14.029187 34 H 4.368042 4.261238 3.724516 5.830181 13.220238 35 H 6.821248 5.665949 6.106118 7.851387 14.451401 36 H 6.326882 4.811913 4.211699 2.560552 9.753223 37 H 9.203966 8.906674 7.672841 3.347832 7.725447 38 H 11.158992 10.594416 9.440961 4.087282 5.639862 39 H 13.430004 12.663322 11.591977 5.836622 3.497961 40 H 12.712690 11.290857 10.587350 4.868150 3.501483 41 H 10.257024 8.882189 8.148607 2.481848 5.659768 42 H 4.218365 2.507085 2.056531 4.783988 12.004426 43 H 3.991547 3.241576 2.081516 4.536502 11.813839 11 12 13 14 15 11 C 0.000000 12 C 2.097159 0.000000 13 C 3.485857 2.534189 0.000000 14 C 4.369297 3.300788 1.558976 0.000000 15 C 4.254142 3.831117 2.579201 1.573417 0.000000 16 C 4.425390 4.039215 3.615080 2.580269 1.401515 17 C 4.942151 5.050689 4.761550 3.854030 2.405745 18 C 5.343111 5.807962 5.146030 4.386867 2.813484 19 C 5.164540 5.633835 4.462786 3.871018 2.426035 20 C 4.619306 4.716983 3.185830 2.597563 1.398655 21 C 5.724931 4.674734 2.502785 1.484632 2.454789 22 C 6.873921 5.537778 3.568088 2.581669 3.654586 23 C 8.862934 7.192345 5.639023 4.763502 5.902861 24 C 9.067665 7.622939 5.684712 4.818021 5.814836 25 C 10.432548 9.049464 7.005095 6.189077 7.091863 26 C 11.538557 10.015980 8.128047 7.329211 8.306002 27 C 12.806928 11.340835 9.365383 8.590854 9.504281 28 C 13.079949 11.788162 9.627429 8.875784 9.658416 29 C 12.121250 10.985391 8.705306 7.965832 8.641593 30 C 10.776842 9.614343 7.362293 6.589884 7.308721 31 C 14.455523 13.198009 11.002098 10.272813 11.014634 32 H 1.081386 3.140398 4.473717 5.328634 5.011305 33 H 3.156546 1.079723 2.864859 3.405814 4.217367 34 H 4.560803 3.807296 3.849512 2.806308 2.180866 35 H 6.134194 6.767412 6.219661 5.471189 3.898043 36 H 6.011995 5.288905 2.911171 2.196317 2.686422 37 H 9.685340 7.907533 6.551116 5.711271 6.867019 38 H 11.507110 9.847993 8.172464 7.377314 8.444722 39 H 13.669502 12.121022 10.244740 9.478150 10.435542 40 H 12.514072 11.527580 9.156668 8.456803 9.010024 41 H 10.080663 9.079827 6.730696 5.978728 6.573190 42 H 3.756680 3.344500 1.087225 2.182507 2.839793 43 H 4.117497 2.780063 1.092408 2.160825 3.509901 16 17 18 19 20 16 C 0.000000 17 C 1.390259 0.000000 18 C 2.440365 1.399438 0.000000 19 C 2.793419 2.388696 1.383986 0.000000 20 C 2.400226 2.732803 2.385230 1.369167 0.000000 21 C 3.577087 4.714038 5.021017 4.298912 3.021232 22 C 4.540937 5.716089 6.141087 5.526015 4.324283 23 C 6.509215 7.707674 8.309237 7.852048 6.713250 24 C 6.610998 7.702463 8.074773 7.452130 6.352327 25 C 7.919593 8.922723 9.175013 8.490983 7.467225 26 C 9.045569 10.084832 10.430072 9.814593 8.782767 27 C 10.274058 11.251121 11.505780 10.846211 9.869659 28 C 10.514423 11.390823 11.475472 10.722951 9.826551 29 C 9.568858 10.381417 10.352171 9.529667 8.674481 30 C 8.240401 9.109736 9.148600 8.344650 7.421907 31 C 11.876902 12.705740 12.729175 11.957003 11.112349 32 H 5.086417 5.350234 5.607493 5.500035 5.185799 33 H 4.359338 5.512702 6.416803 6.292909 5.292201 34 H 1.082557 2.132406 3.405040 3.874573 3.400912 35 H 3.406296 2.145731 1.088936 2.178514 3.389368 36 H 3.964753 4.882270 4.880209 3.925468 2.708562 37 H 7.370989 8.575920 9.254994 8.866769 7.742683 38 H 9.088919 10.195807 10.678271 10.150939 9.077923 39 H 11.154568 12.155803 12.470747 11.853321 10.865857 40 H 9.982203 10.697734 10.528863 9.643064 8.877825 41 H 7.575400 8.376667 8.302543 7.426416 6.542224 42 H 4.073960 5.032151 5.119490 4.191923 2.939561 43 H 4.482135 5.720747 6.187274 5.509435 4.195471 21 22 23 24 25 21 C 0.000000 22 C 1.384328 0.000000 23 C 3.812211 2.442850 0.000000 24 C 3.544673 2.237811 1.404752 0.000000 25 C 4.824385 3.621780 2.560029 1.475946 0.000000 26 C 6.047914 4.752143 3.027890 2.515647 1.405304 27 C 7.248399 6.011933 4.415807 3.788273 2.428668 28 C 7.444402 6.358798 5.234036 4.281393 2.805632 29 C 6.494260 5.569965 4.984051 3.769642 2.428680 30 C 5.125313 4.182603 3.806581 2.488394 1.405910 31 C 8.826989 7.775748 6.641510 5.714284 4.238541 32 H 6.658676 7.860330 9.906870 10.067881 11.413740 33 H 4.677211 5.292298 6.632876 7.236513 8.683611 34 H 3.900281 4.641646 6.316369 6.646030 8.019357 35 H 6.055636 7.136399 9.255140 8.987978 10.027990 36 H 1.083996 2.088979 4.476001 3.882053 4.940465 37 H 4.858774 3.505360 1.080669 2.237647 2.944792 38 H 6.232186 4.867908 2.720727 2.752320 2.169511 39 H 8.183370 6.900403 5.068051 4.663141 3.411357 40 H 6.972779 6.209432 5.929073 4.636925 3.411833 41 H 4.495218 3.793304 4.082514 2.679186 2.152295 42 H 2.708137 3.896581 6.115225 5.920034 7.114288 43 H 2.762113 3.464974 5.203346 5.370106 6.684623 26 27 28 29 30 26 C 0.000000 27 C 1.388764 0.000000 28 C 2.417298 1.405070 0.000000 29 C 2.796582 2.433086 1.405659 0.000000 30 C 2.421952 2.796439 2.417136 1.388036 0.000000 31 C 3.726816 2.457664 1.432910 2.459534 3.727437 32 H 12.550551 13.803011 14.028602 13.027049 11.696586 33 H 9.536787 10.889831 11.452960 10.760049 9.389790 34 H 9.031383 10.315118 10.695407 9.862482 8.513881 35 H 11.279483 12.310148 12.226998 11.086907 9.937207 36 H 6.273236 7.347334 7.337539 6.239519 4.937410 37 H 2.890836 4.227389 5.280651 5.316708 4.325557 38 H 1.084088 2.131327 3.391588 3.880542 3.412410 39 H 2.149616 1.084055 2.160874 3.415066 3.880484 40 H 3.880783 3.414897 2.161183 1.084211 2.149477 41 H 3.400915 3.879648 3.401604 2.147019 1.083252 42 H 8.323109 9.474275 9.584834 8.560131 7.271503 43 H 7.700191 8.951042 9.309483 8.493995 7.167132 31 32 33 34 35 31 C 0.000000 32 H 15.390498 0.000000 33 H 12.873562 4.171118 0.000000 34 H 12.084902 5.292822 3.905714 0.000000 35 H 13.437912 6.253987 7.399764 4.271810 0.000000 36 H 8.657556 6.852917 5.460024 4.524905 5.861511 37 H 6.615542 10.744210 7.243245 7.071044 10.186438 38 H 4.587080 12.547922 9.265760 8.946337 11.555864 39 H 2.679206 14.684206 11.604483 11.127892 13.276651 40 H 2.681493 13.370599 11.389016 10.375917 11.205944 41 H 4.603692 10.955487 8.966558 7.962217 9.077212 42 H 10.909887 4.600044 3.844953 4.543037 6.154966 43 H 10.685959 5.144256 2.780563 4.539425 7.268727 36 37 38 39 40 36 H 0.000000 37 H 5.553902 0.000000 38 H 6.629525 2.218197 0.000000 39 H 8.348359 4.668201 2.452948 0.000000 40 H 6.560683 6.341533 4.964710 4.310065 0.000000 41 H 4.128531 4.811120 4.306958 4.963700 2.478680 42 H 2.692872 7.089776 8.497838 10.407068 8.895125 43 H 3.312305 6.035434 7.666070 9.773525 9.023266 41 42 43 41 H 0.000000 42 H 6.533242 0.000000 43 H 6.656182 1.781733 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098941 0.0577989 0.0546302 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4629143815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.001072 -0.000604 0.000365 Rot= 1.000000 0.000010 -0.000003 -0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. 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 3015 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2926 230. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634082 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002331 -0.000003887 -0.000006197 2 9 -0.000000785 0.000001243 0.000002176 3 9 0.000005525 0.000008028 0.000005412 4 8 -0.000010950 0.000000476 -0.000003714 5 1 0.000010344 0.000001811 0.000003100 6 7 0.000003765 0.000003681 0.000008735 7 7 0.000013762 -0.000002691 0.000002736 8 7 -0.000011534 0.000001662 0.000006617 9 7 -0.000002384 -0.000003005 -0.000002305 10 7 0.000000869 0.000000872 0.000006183 11 6 -0.000011316 -0.000000831 -0.000012305 12 6 0.000002618 -0.000005629 -0.000006901 13 6 0.000005910 -0.000003835 -0.000004675 14 6 0.000008298 -0.000001910 0.000000429 15 6 -0.000005309 0.000005158 -0.000007639 16 6 -0.000001812 -0.000000030 0.000000174 17 6 -0.000000340 -0.000009687 -0.000002347 18 6 -0.000002361 0.000012909 0.000000167 19 6 0.000006652 -0.000004953 0.000004914 20 6 -0.000013373 -0.000002718 -0.000008321 21 6 -0.000005427 0.000005392 0.000008614 22 6 0.000001931 0.000004971 -0.000002508 23 6 0.000002422 0.000002354 0.000011838 24 6 -0.000000104 -0.000005267 -0.000008863 25 6 -0.000000425 -0.000003733 0.000003079 26 6 -0.000001302 -0.000002661 0.000002171 27 6 0.000001195 -0.000007106 0.000002113 28 6 -0.000000234 0.000003241 0.000006890 29 6 0.000001487 0.000001778 -0.000003343 30 6 0.000002056 0.000005402 0.000003875 31 6 0.000002480 -0.000003864 -0.000011318 32 1 -0.000001352 0.000000907 0.000001339 33 1 -0.000000192 0.000002584 -0.000001599 34 1 0.000002039 0.000002649 0.000004425 35 1 0.000001662 -0.000000797 0.000001468 36 1 0.000000585 -0.000003526 -0.000001859 37 1 0.000001566 0.000002509 -0.000001672 38 1 -0.000001305 0.000003810 0.000001250 39 1 0.000000957 0.000001084 -0.000001792 40 1 0.000001659 -0.000002078 -0.000000277 41 1 0.000000433 -0.000001713 0.000001359 42 1 -0.000001947 -0.000005062 -0.000000148 43 1 -0.000003432 0.000002460 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013762 RMS 0.000004974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011330 RMS 0.000002824 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= -1.58D-08 DEPred=-1.34D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.44D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00237 0.00821 0.00917 0.01086 Eigenvalues --- 0.01224 0.01463 0.01499 0.01626 0.01730 Eigenvalues --- 0.01749 0.01764 0.01944 0.02014 0.02018 Eigenvalues --- 0.02055 0.02083 0.02088 0.02109 0.02127 Eigenvalues --- 0.02129 0.02148 0.02159 0.02165 0.02205 Eigenvalues --- 0.02238 0.02250 0.02309 0.02345 0.02406 Eigenvalues --- 0.02448 0.02454 0.02999 0.03604 0.04374 Eigenvalues --- 0.05509 0.05670 0.06427 0.06989 0.07654 Eigenvalues --- 0.07934 0.08164 0.09474 0.12538 0.13067 Eigenvalues --- 0.15781 0.15841 0.15976 0.15998 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16085 0.16290 Eigenvalues --- 0.16505 0.17710 0.20287 0.21525 0.22033 Eigenvalues --- 0.22533 0.22975 0.23271 0.23608 0.23783 Eigenvalues --- 0.23903 0.24048 0.24463 0.24881 0.24950 Eigenvalues --- 0.25008 0.25045 0.25242 0.25776 0.26238 Eigenvalues --- 0.26425 0.27445 0.31169 0.33026 0.33653 Eigenvalues --- 0.34406 0.34706 0.35002 0.35104 0.35297 Eigenvalues --- 0.35372 0.35394 0.35519 0.35572 0.35750 Eigenvalues --- 0.35900 0.35986 0.36301 0.37860 0.38777 Eigenvalues --- 0.39245 0.39759 0.40983 0.41201 0.41904 Eigenvalues --- 0.42680 0.43955 0.44217 0.44783 0.45300 Eigenvalues --- 0.45849 0.45920 0.46105 0.46730 0.47934 Eigenvalues --- 0.48452 0.49640 0.50590 0.50696 0.52366 Eigenvalues --- 0.52416 0.53198 0.54570 0.54900 0.58703 Eigenvalues --- 0.62328 0.64637 1.26243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.47144956D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.42115 -1.42115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00120537 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38334 0.00000 -0.00008 0.00002 -0.00006 3.38328 R2 3.21033 0.00001 0.00002 -0.00001 0.00002 3.21034 R3 2.56079 -0.00000 0.00001 -0.00000 0.00001 2.56080 R4 2.60923 0.00001 -0.00009 0.00004 -0.00005 2.60918 R5 1.83136 -0.00001 0.00005 -0.00004 0.00001 1.83137 R6 2.68313 -0.00000 -0.00008 0.00002 -0.00005 2.68308 R7 2.57955 -0.00000 -0.00002 0.00001 -0.00001 2.57954 R8 2.50153 -0.00000 0.00002 -0.00000 0.00001 2.50154 R9 2.57722 0.00000 -0.00002 0.00001 -0.00000 2.57721 R10 2.50193 0.00000 0.00001 -0.00000 0.00001 2.50194 R11 2.55604 0.00000 -0.00001 0.00000 -0.00001 2.55603 R12 2.73877 -0.00000 0.00001 -0.00000 0.00001 2.73878 R13 2.54202 -0.00000 -0.00001 0.00000 -0.00001 2.54201 R14 2.54223 0.00000 0.00002 0.00000 0.00002 2.54224 R15 2.19916 0.00001 -0.00001 0.00001 -0.00000 2.19915 R16 2.04352 -0.00000 0.00000 -0.00000 0.00000 2.04353 R17 2.04038 -0.00000 0.00001 -0.00001 0.00000 2.04038 R18 2.94604 0.00000 -0.00001 -0.00000 -0.00001 2.94603 R19 2.05456 -0.00001 0.00001 -0.00001 -0.00000 2.05456 R20 2.06435 -0.00000 0.00002 -0.00001 0.00000 2.06436 R21 2.97333 0.00001 0.00012 -0.00004 0.00008 2.97341 R22 2.80555 0.00001 -0.00005 0.00003 -0.00003 2.80552 R23 2.64848 -0.00000 0.00003 -0.00002 0.00001 2.64849 R24 2.64307 0.00000 -0.00002 0.00001 -0.00001 2.64307 R25 2.62721 -0.00000 -0.00000 -0.00000 -0.00001 2.62720 R26 2.04574 -0.00000 0.00001 -0.00001 0.00000 2.04574 R27 2.64455 0.00001 -0.00002 0.00002 -0.00000 2.64455 R28 2.61536 0.00000 -0.00003 0.00002 -0.00001 2.61534 R29 2.05779 -0.00000 0.00001 -0.00001 0.00000 2.05779 R30 2.58735 -0.00001 0.00005 -0.00002 0.00003 2.58738 R31 2.61600 0.00000 0.00003 -0.00001 0.00002 2.61603 R32 2.04846 -0.00000 0.00001 -0.00001 0.00000 2.04846 R33 2.65460 -0.00001 0.00001 -0.00001 -0.00000 2.65460 R34 2.04217 -0.00000 0.00001 -0.00001 0.00000 2.04217 R35 2.78913 0.00001 -0.00001 0.00001 0.00000 2.78914 R36 2.65564 0.00000 0.00001 0.00000 0.00001 2.65564 R37 2.65678 0.00000 0.00000 -0.00000 0.00000 2.65679 R38 2.62438 -0.00000 -0.00002 0.00001 -0.00001 2.62438 R39 2.04863 -0.00000 0.00001 -0.00001 -0.00000 2.04863 R40 2.65520 0.00000 -0.00001 0.00000 -0.00000 2.65519 R41 2.04857 -0.00000 0.00001 -0.00001 0.00000 2.04857 R42 2.65631 0.00000 -0.00001 0.00001 -0.00001 2.65630 R43 2.70781 -0.00001 0.00002 -0.00002 0.00001 2.70781 R44 2.62301 -0.00000 0.00000 -0.00000 0.00000 2.62301 R45 2.04886 -0.00000 0.00001 -0.00001 0.00000 2.04886 R46 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04705 A1 1.55041 0.00000 0.00001 0.00000 0.00001 1.55042 A2 1.90651 0.00000 0.00002 -0.00001 0.00001 1.90652 A3 1.78903 0.00000 -0.00002 0.00002 -0.00000 1.78903 A4 1.78507 0.00000 -0.00003 0.00003 -0.00000 1.78507 A5 1.91132 -0.00000 0.00002 -0.00002 0.00000 1.91132 A6 2.11192 -0.00000 0.00002 0.00000 0.00002 2.11194 A7 2.25964 0.00000 -0.00004 0.00002 -0.00003 2.25961 A8 1.96453 0.00000 -0.00000 0.00001 0.00001 1.96453 A9 2.01153 -0.00000 0.00003 -0.00003 -0.00000 2.01153 A10 2.15017 0.00000 -0.00003 0.00002 -0.00000 2.15017 A11 2.12146 0.00000 -0.00001 0.00001 0.00000 2.12146 A12 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92781 A13 2.21395 0.00000 -0.00005 0.00003 -0.00002 2.21393 A14 2.14142 -0.00000 0.00005 -0.00002 0.00002 2.14144 A15 1.96874 0.00000 -0.00002 0.00002 0.00001 1.96875 A16 1.87595 -0.00000 0.00003 -0.00001 0.00002 1.87597 A17 1.90508 0.00000 -0.00006 0.00002 -0.00004 1.90505 A18 1.91718 -0.00000 0.00001 -0.00000 0.00001 1.91719 A19 1.88276 -0.00000 0.00001 -0.00001 -0.00000 1.88275 A20 1.91392 0.00000 0.00003 -0.00002 0.00000 1.91393 A21 1.83143 -0.00000 0.00008 -0.00005 0.00003 1.83146 A22 1.95074 -0.00000 0.00001 -0.00001 -0.00000 1.95074 A23 1.95491 -0.00000 0.00007 -0.00004 0.00002 1.95493 A24 1.93473 0.00000 -0.00003 0.00005 0.00002 1.93474 A25 1.93050 0.00000 0.00003 0.00003 0.00006 1.93056 A26 1.86309 -0.00000 -0.00015 0.00003 -0.00012 1.86297 A27 2.09773 -0.00001 -0.00002 -0.00001 -0.00003 2.09770 A28 2.12478 0.00001 -0.00002 0.00003 0.00001 2.12479 A29 2.05950 0.00000 0.00004 -0.00002 0.00002 2.05953 A30 2.07731 0.00000 -0.00005 0.00003 -0.00002 2.07730 A31 2.13397 -0.00001 0.00009 -0.00004 0.00005 2.13402 A32 2.07053 0.00000 -0.00005 0.00002 -0.00004 2.07049 A33 2.06393 0.00000 -0.00001 0.00000 -0.00000 2.06392 A34 2.08806 0.00000 -0.00003 0.00002 -0.00000 2.08806 A35 2.12995 -0.00000 0.00003 -0.00002 0.00001 2.12995 A36 2.06343 -0.00000 -0.00000 0.00001 0.00000 2.06344 A37 2.07033 0.00000 0.00003 -0.00003 0.00001 2.07034 A38 2.14798 0.00000 -0.00003 0.00002 -0.00002 2.14797 A39 2.09573 0.00000 0.00002 -0.00001 0.00000 2.09573 A40 2.05272 0.00000 0.00004 -0.00001 0.00002 2.05275 A41 2.09261 -0.00000 0.00001 -0.00001 -0.00000 2.09261 A42 2.13708 -0.00000 -0.00004 0.00002 -0.00002 2.13706 A43 2.23831 -0.00001 0.00002 -0.00001 0.00001 2.23833 A44 2.03625 0.00000 0.00002 -0.00001 0.00001 2.03626 A45 2.00862 0.00000 -0.00004 0.00002 -0.00002 2.00860 A46 1.96085 -0.00000 0.00002 -0.00002 0.00000 1.96085 A47 2.19311 -0.00000 0.00000 0.00001 0.00001 2.19312 A48 2.12823 0.00000 -0.00002 0.00001 -0.00001 2.12823 A49 1.95159 -0.00000 -0.00002 0.00001 -0.00001 1.95158 A50 2.09895 0.00000 -0.00003 -0.00000 -0.00003 2.09892 A51 2.23262 0.00000 0.00004 -0.00000 0.00004 2.23266 A52 1.99735 0.00000 -0.00001 -0.00000 -0.00001 1.99734 A53 2.09718 0.00000 -0.00004 0.00001 -0.00003 2.09715 A54 2.18862 -0.00000 0.00005 -0.00001 0.00004 2.18866 A55 2.12275 0.00000 -0.00000 0.00002 0.00002 2.12277 A56 2.08387 -0.00000 0.00001 -0.00001 -0.00000 2.08387 A57 2.07656 -0.00000 -0.00001 -0.00000 -0.00002 2.07655 A58 2.10724 0.00000 0.00001 0.00000 0.00001 2.10725 A59 2.10702 0.00000 0.00000 0.00001 0.00001 2.10702 A60 2.06892 -0.00000 -0.00001 -0.00001 -0.00002 2.06891 A61 2.09118 -0.00000 0.00001 -0.00001 0.00000 2.09119 A62 2.09882 0.00000 -0.00000 0.00000 -0.00000 2.09881 A63 2.09319 0.00000 -0.00000 0.00000 -0.00000 2.09318 A64 2.09286 0.00000 -0.00001 0.00000 -0.00001 2.09286 A65 2.09420 -0.00000 0.00001 -0.00000 0.00001 2.09421 A66 2.09612 0.00000 -0.00000 0.00000 0.00000 2.09612 A67 2.09112 0.00000 0.00001 -0.00000 0.00001 2.09112 A68 2.09261 0.00000 -0.00001 0.00000 -0.00000 2.09261 A69 2.09946 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A70 2.10741 0.00000 -0.00000 0.00001 0.00000 2.10741 A71 2.07907 -0.00000 0.00001 -0.00001 0.00000 2.07907 A72 2.09671 -0.00000 -0.00001 0.00000 -0.00001 2.09670 A73 3.14124 -0.00000 0.00003 -0.00003 -0.00000 3.14124 A74 3.14140 0.00000 -0.00006 0.00003 -0.00003 3.14137 D1 -0.00610 -0.00000 0.00012 -0.00026 -0.00014 -0.00625 D2 3.08805 -0.00000 0.00011 -0.00019 -0.00008 3.08798 D3 0.00046 0.00000 -0.00008 0.00027 0.00019 0.00065 D4 3.13560 0.00000 0.00014 0.00008 0.00022 3.13582 D5 -2.91096 -0.00000 0.00026 0.00005 0.00031 -2.91065 D6 -0.81288 -0.00000 0.00028 0.00007 0.00035 -0.81253 D7 1.27699 -0.00000 0.00013 0.00007 0.00021 1.27719 D8 0.00233 0.00001 -0.00014 0.00034 0.00020 0.00252 D9 3.13682 -0.00000 0.00003 -0.00006 -0.00004 3.13678 D10 -0.00424 -0.00000 0.00001 -0.00007 -0.00006 -0.00430 D11 3.13666 -0.00000 0.00003 -0.00010 -0.00006 3.13659 D12 -0.00315 0.00001 -0.00017 0.00037 0.00019 -0.00296 D13 -3.12050 0.00000 -0.00002 0.00023 0.00021 -3.12029 D14 0.00050 -0.00001 0.00019 -0.00044 -0.00025 0.00025 D15 -3.13412 -0.00000 0.00004 -0.00005 -0.00001 -3.13413 D16 0.00491 -0.00000 0.00010 -0.00019 -0.00009 0.00482 D17 -3.13603 -0.00000 0.00008 -0.00017 -0.00008 -3.13611 D18 3.11958 -0.00000 -0.00007 -0.00004 -0.00010 3.11948 D19 -0.02136 -0.00000 -0.00009 -0.00001 -0.00010 -0.02146 D20 1.79284 0.00000 -0.00032 0.00009 -0.00023 1.79261 D21 -0.32309 0.00000 -0.00035 0.00009 -0.00026 -0.32334 D22 -2.39774 0.00000 -0.00036 0.00011 -0.00025 -2.39799 D23 -1.31915 -0.00000 -0.00013 -0.00008 -0.00021 -1.31936 D24 2.84811 -0.00000 -0.00016 -0.00008 -0.00024 2.84787 D25 0.77346 -0.00000 -0.00017 -0.00006 -0.00023 0.77323 D26 0.01029 0.00000 -0.00012 0.00017 0.00005 0.01034 D27 -3.08588 0.00000 -0.00012 0.00010 -0.00001 -3.08590 D28 -0.01016 0.00000 0.00006 0.00004 0.00010 -0.01006 D29 3.14027 -0.00000 0.00003 -0.00005 -0.00002 3.14025 D30 1.12747 0.00000 -0.00005 0.00004 -0.00002 1.12745 D31 -0.98121 0.00000 -0.00010 0.00006 -0.00004 -0.98125 D32 -3.04432 -0.00000 0.00009 -0.00003 0.00006 -3.04426 D33 -3.06339 0.00000 -0.00002 0.00004 0.00002 -3.06337 D34 1.11112 0.00000 -0.00006 0.00006 -0.00001 1.11111 D35 -0.95199 -0.00000 0.00013 -0.00003 0.00010 -0.95190 D36 -0.97796 -0.00000 0.00003 0.00000 0.00003 -0.97793 D37 -3.08663 0.00000 -0.00002 0.00002 0.00000 -3.08663 D38 1.13344 -0.00000 0.00017 -0.00006 0.00011 1.13354 D39 -0.04169 0.00000 0.00002 0.00003 0.00005 -0.04164 D40 -3.13032 -0.00000 -0.00000 -0.00000 -0.00000 -3.13033 D41 1.99480 -0.00000 0.00011 -0.00001 0.00009 1.99489 D42 -1.09384 -0.00000 0.00009 -0.00004 0.00004 -1.09379 D43 -2.18477 0.00000 0.00003 0.00007 0.00010 -2.18467 D44 1.00978 0.00000 0.00001 0.00004 0.00005 1.00983 D45 0.12298 -0.00000 -0.00042 -0.00005 -0.00047 0.12251 D46 -3.01596 0.00000 -0.00024 -0.00006 -0.00030 -3.01626 D47 -1.91341 0.00000 -0.00058 0.00003 -0.00056 -1.91397 D48 1.23084 0.00000 -0.00041 0.00002 -0.00039 1.23045 D49 2.26345 -0.00000 -0.00047 -0.00007 -0.00054 2.26291 D50 -0.87549 -0.00000 -0.00029 -0.00008 -0.00037 -0.87586 D51 -3.11043 0.00000 -0.00003 -0.00001 -0.00004 -3.11047 D52 -0.02586 0.00000 -0.00017 0.00006 -0.00012 -0.02598 D53 -0.01984 0.00000 -0.00001 0.00002 0.00001 -0.01983 D54 3.06473 0.00000 -0.00016 0.00009 -0.00007 3.06466 D55 0.05329 -0.00000 0.00003 0.00006 0.00009 0.05338 D56 -3.13065 -0.00000 0.00010 -0.00001 0.00009 -3.13057 D57 -3.03646 -0.00000 0.00001 0.00003 0.00004 -3.03642 D58 0.06278 -0.00000 0.00008 -0.00004 0.00004 0.06282 D59 -3.13864 0.00000 0.00001 -0.00002 -0.00001 -3.13865 D60 -0.05092 -0.00000 -0.00005 0.00000 -0.00005 -0.05097 D61 0.05788 0.00000 0.00014 -0.00008 0.00006 0.05795 D62 -3.13758 -0.00000 0.00008 -0.00006 0.00002 -3.13755 D63 -3.11639 -0.00000 -0.00002 0.00002 -0.00000 -3.11639 D64 0.08104 -0.00000 0.00007 -0.00000 0.00007 0.08110 D65 0.07980 -0.00000 0.00004 -0.00000 0.00004 0.07983 D66 -3.00596 -0.00000 0.00013 -0.00002 0.00010 -3.00585 D67 -0.03681 -0.00000 0.00003 -0.00002 0.00001 -0.03680 D68 3.04629 -0.00000 -0.00006 0.00000 -0.00006 3.04623 D69 3.06422 0.00000 -0.00002 -0.00003 -0.00005 3.06417 D70 -0.03408 0.00000 -0.00009 0.00004 -0.00005 -0.03414 D71 0.06668 -0.00000 0.00037 -0.00013 0.00023 0.06691 D72 -3.12662 0.00000 0.00036 -0.00006 0.00031 -3.12631 D73 -3.07753 -0.00000 0.00019 -0.00013 0.00007 -3.07747 D74 0.01236 -0.00000 0.00019 -0.00005 0.00014 0.01249 D75 0.00534 -0.00000 0.00004 -0.00025 -0.00021 0.00513 D76 3.13755 -0.00000 0.00006 -0.00015 -0.00008 3.13747 D77 -3.12918 -0.00000 -0.00021 -0.00004 -0.00024 -3.12942 D78 0.00304 -0.00000 -0.00018 0.00006 -0.00012 0.00292 D79 -3.08809 -0.00000 -0.00154 -0.00003 -0.00157 -3.08966 D80 0.05354 -0.00000 -0.00148 -0.00005 -0.00153 0.05200 D81 0.06338 -0.00000 -0.00157 -0.00013 -0.00170 0.06167 D82 -3.07818 -0.00000 -0.00151 -0.00015 -0.00166 -3.07985 D83 -3.13930 -0.00000 -0.00000 -0.00001 -0.00001 -3.13932 D84 0.00692 -0.00000 -0.00013 -0.00002 -0.00014 0.00678 D85 0.00225 -0.00000 -0.00006 0.00001 -0.00005 0.00220 D86 -3.13470 -0.00000 -0.00018 0.00000 -0.00018 -3.13488 D87 3.13951 0.00000 -0.00000 0.00001 0.00001 3.13952 D88 -0.00102 0.00000 -0.00001 0.00002 0.00000 -0.00101 D89 -0.00205 0.00000 0.00006 -0.00001 0.00005 -0.00200 D90 3.14061 0.00000 0.00005 -0.00000 0.00004 3.14065 D91 -0.00081 0.00000 0.00003 -0.00000 0.00002 -0.00079 D92 -3.14082 -0.00000 -0.00001 -0.00001 -0.00002 -3.14083 D93 3.13624 0.00000 0.00015 -0.00000 0.00015 3.13639 D94 -0.00376 0.00000 0.00011 -0.00000 0.00011 -0.00365 D95 -0.00086 -0.00000 0.00001 0.00000 0.00002 -0.00084 D96 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D97 3.13915 0.00000 0.00005 0.00000 0.00006 3.13921 D98 -0.00187 0.00000 0.00004 0.00000 0.00004 -0.00183 D99 0.00105 -0.00000 -0.00002 -0.00000 -0.00002 0.00104 D100 -3.14108 0.00000 -0.00001 0.00000 -0.00001 -3.14109 D101 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D102 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D103 0.00042 -0.00000 -0.00002 0.00000 -0.00001 0.00040 D104 3.14093 0.00000 -0.00001 0.00000 -0.00001 3.14092 D105 -3.14063 -0.00000 -0.00002 -0.00000 -0.00002 -3.14065 D106 -0.00012 -0.00000 -0.00001 -0.00000 -0.00002 -0.00013 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.007220 0.000006 NO RMS Displacement 0.001205 0.000004 NO Predicted change in Energy=-1.235725D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176310 5.329202 7.729862 2 9 0 -0.352547 7.444057 1.382829 3 9 0 2.912163 10.177703 4.807923 4 8 0 2.682499 5.921973 5.015232 5 1 0 1.733228 5.730627 4.977025 6 7 0 5.247635 6.054867 1.650875 7 7 0 4.962017 8.133745 2.519715 8 7 0 4.760664 7.181385 3.474924 9 7 0 1.861086 7.715421 8.755994 10 7 0 -0.062266 9.163149 15.993490 11 6 0 5.249618 7.405361 1.452177 12 6 0 4.932771 5.954243 2.932698 13 6 0 4.388562 7.547133 4.827049 14 6 0 2.873064 7.325222 5.117581 15 6 0 1.983770 8.111740 4.084955 16 6 0 1.174510 7.414967 3.177285 17 6 0 0.427183 8.133253 2.250796 18 6 0 0.411112 9.532504 2.234605 19 6 0 1.241402 10.206850 3.112830 20 6 0 2.018118 9.507206 3.997064 21 6 0 2.518627 7.838021 6.464986 22 6 0 2.178666 7.114482 7.595171 23 6 0 1.752142 5.487998 9.367214 24 6 0 1.629315 6.835005 9.746437 25 6 0 1.268307 7.314091 11.094982 26 6 0 1.079912 6.425060 12.166904 27 6 0 0.737787 6.895910 13.427820 28 6 0 0.578176 8.275868 13.638669 29 6 0 0.766181 9.174021 12.573847 30 6 0 1.107772 8.692977 11.317440 31 6 0 0.224872 8.765717 14.938078 32 1 0 5.474880 7.863180 0.498732 33 1 0 4.818856 5.043869 3.501947 34 1 0 1.149580 6.333434 3.137277 35 1 0 -0.289397 10.038489 1.571996 36 1 0 2.520448 8.914570 6.591831 37 1 0 1.604977 4.609618 9.979291 38 1 0 1.202548 5.356847 12.028616 39 1 0 0.595043 6.203145 14.249330 40 1 0 0.643416 10.238846 12.736917 41 1 0 1.253297 9.380443 10.493034 42 1 0 4.640738 8.595947 4.962882 43 1 0 4.957957 6.937853 5.532690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152102 0.000000 3 F 5.708518 5.464652 0.000000 4 O 2.824326 4.972182 4.266962 0.000000 5 H 2.817016 4.494946 4.603800 0.969118 0.000000 6 N 6.849358 5.776135 5.693782 4.232787 4.849687 7 N 6.539973 5.478391 3.689927 4.039275 4.715764 8 N 5.311681 5.530893 3.764540 2.877053 3.677822 9 N 2.616554 7.703075 4.770206 4.229004 4.270406 10 N 9.380721 14.714311 11.618669 11.771198 11.677693 11 C 7.291433 5.602728 4.940709 4.635289 5.253027 12 C 5.567902 5.705806 5.043504 3.066222 3.803466 13 C 4.270784 5.861006 3.016624 2.363728 3.220713 14 C 3.360591 4.936301 2.869506 1.419824 1.965126 15 C 4.589656 3.633959 2.377562 2.479662 2.555047 16 C 5.106856 2.356442 3.648443 2.807332 2.527495 17 C 6.398618 1.355115 4.110207 4.197418 3.861436 18 C 7.140135 2.381241 3.646026 5.091859 4.870639 19 C 6.781039 3.628581 2.380259 4.904698 4.873776 20 C 5.604866 4.087891 1.380716 3.785758 3.912037 21 C 2.830418 5.850399 2.893932 2.408295 2.696664 22 C 1.790355 6.716312 4.205960 2.886522 2.994689 23 C 1.698840 8.485652 6.642750 4.471425 4.396930 24 C 2.575505 8.616766 6.099857 4.932254 4.896708 25 C 4.011021 9.847333 7.101384 6.395411 6.336632 26 C 4.700036 10.926416 8.461329 7.346278 7.252822 27 C 6.081994 12.106655 9.476324 8.689194 8.588640 28 C 6.793443 12.319244 9.329874 9.183281 9.101455 29 C 6.343129 11.379069 8.119249 8.448713 8.396658 30 C 5.032640 10.118736 6.916217 7.062298 7.026207 31 C 8.220470 13.631763 10.575220 10.610829 10.521858 32 H 8.342113 5.908992 5.522106 5.653711 6.213119 33 H 4.993969 6.082349 5.630036 2.761362 3.488351 34 H 4.811912 2.562802 4.547105 2.458832 2.022052 35 H 8.134889 2.602085 4.554184 6.134635 5.851744 36 H 3.777355 6.127822 2.220647 3.386379 3.655791 37 H 2.429847 9.260946 7.710731 5.246448 5.127941 38 H 4.407750 10.959359 8.848833 7.190074 7.081403 39 H 6.765179 12.960889 10.502683 9.471277 9.353844 40 H 7.178089 11.735335 8.247418 9.078418 9.040335 41 H 4.989952 9.451146 5.975613 6.633999 6.631580 42 H 4.939758 6.251122 2.348177 3.314752 4.082142 43 H 3.892670 6.758626 3.899639 2.545090 3.487841 6 7 8 9 10 6 N 0.000000 7 N 2.271165 0.000000 8 N 2.198485 1.363802 0.000000 9 N 8.044182 6.977245 6.048342 0.000000 10 N 15.606635 14.416855 13.561066 7.627355 0.000000 11 C 1.365034 1.323970 2.093024 8.057545 15.580620 12 C 1.323757 2.218476 1.352592 6.815260 14.346838 13 C 3.612886 2.448827 1.449301 4.674726 12.128923 14 C 4.389811 3.430210 2.506400 3.796630 11.414005 15 C 4.561610 3.364583 2.991461 4.689427 12.128682 16 C 4.557428 3.910787 3.606057 5.628824 12.993878 17 C 5.283592 4.542800 4.602564 6.674448 13.789919 18 C 5.985538 4.769545 5.097524 6.923347 13.771979 19 C 5.951989 4.300294 4.655078 6.199720 12.988466 20 C 5.277597 3.568683 3.633680 5.087491 12.180337 21 C 5.814017 4.650030 3.794519 2.386652 9.960389 22 C 6.773183 5.877601 4.862882 1.345175 8.930318 23 C 8.490094 8.011961 6.829190 2.312331 7.791428 24 C 8.901628 8.063444 7.018347 1.345298 6.878035 25 C 10.325301 9.372861 8.383283 2.446082 5.402298 26 C 11.317854 10.538434 9.469449 3.729554 4.841948 27 C 12.638929 11.762785 10.738955 4.874357 3.516122 28 C 13.055416 11.952798 11.045035 5.079417 2.596655 29 C 12.211629 10.944076 10.134934 4.231115 3.518579 30 C 10.841612 9.621222 8.782572 2.843256 4.843087 31 C 14.461211 13.306227 12.429296 6.480624 1.163741 32 H 2.156170 2.102524 3.135709 9.014639 16.505678 33 H 2.152310 3.245398 2.138478 6.594740 14.029699 34 H 4.368186 4.261124 3.724641 5.829761 13.219609 35 H 6.821597 5.666002 6.106332 7.850545 14.449820 36 H 6.326807 4.811764 4.211603 2.560531 9.753122 37 H 9.204359 8.906990 7.673274 3.347844 7.725602 38 H 11.160083 10.595469 9.442180 4.087370 5.639851 39 H 13.430922 12.664184 11.592979 5.836659 3.497967 40 H 12.712389 11.290393 10.586987 4.868074 3.501482 41 H 10.256606 8.881592 8.148088 2.481736 5.659765 42 H 4.218388 2.507172 2.056547 4.784297 12.004761 43 H 3.991498 3.241633 2.081497 4.537060 11.814522 11 12 13 14 15 11 C 0.000000 12 C 2.097159 0.000000 13 C 3.485869 2.534172 0.000000 14 C 4.369167 3.300862 1.558970 0.000000 15 C 4.253970 3.831331 2.579247 1.573459 0.000000 16 C 4.425223 4.039562 3.615152 2.580289 1.401521 17 C 4.942013 5.051078 4.761632 3.854050 2.405735 18 C 5.343040 5.808329 5.146123 4.386896 2.813471 19 C 5.164485 5.634121 4.462876 3.871063 2.426030 20 C 4.619177 4.717162 3.185870 2.597604 1.398652 21 C 5.724838 4.674802 2.502821 1.484617 2.454699 22 C 6.873990 5.538042 3.568379 2.581676 3.654330 23 C 8.863207 7.192829 5.639490 4.763532 5.902537 24 C 9.067891 7.623359 5.685152 4.818042 5.814471 25 C 10.432778 9.049882 7.005518 6.189078 7.091446 26 C 11.539187 10.016824 8.128941 7.329300 8.305405 27 C 12.807505 11.341615 9.366190 8.590913 9.503675 28 C 13.080166 11.788565 9.627811 8.875763 9.657954 29 C 12.121094 10.985409 8.705245 7.965734 8.641311 30 C 10.776653 9.614322 7.362182 6.589784 7.308492 31 C 14.455732 13.198403 11.002462 10.272784 11.014159 32 H 1.081387 3.140400 4.473734 5.328472 5.011050 33 H 3.156542 1.079724 2.864852 3.406017 4.217754 34 H 4.560581 3.807646 3.849597 2.806358 2.180903 35 H 6.134200 6.767836 6.219769 5.471211 3.898026 36 H 6.011832 5.288865 2.911046 2.196309 2.686445 37 H 9.685622 7.908016 6.551560 5.711285 6.866699 38 H 11.508095 9.849222 8.173775 7.377501 8.444021 39 H 13.670316 12.122046 10.245803 9.478253 10.434837 40 H 12.513636 11.527320 9.156279 8.456643 9.009860 41 H 10.080111 9.079430 6.730104 5.978550 6.573179 42 H 3.756765 3.344478 1.087224 2.182509 2.839840 43 H 4.117550 2.779942 1.092410 2.160821 3.509948 16 17 18 19 20 16 C 0.000000 17 C 1.390256 0.000000 18 C 2.440366 1.399437 0.000000 19 C 2.793428 2.388694 1.383981 0.000000 20 C 2.400245 2.732813 2.385240 1.369182 0.000000 21 C 3.576955 4.713883 5.020858 4.298791 3.021147 22 C 4.540522 5.715586 6.140582 5.525630 4.324035 23 C 6.508617 7.706899 8.308460 7.851480 6.712920 24 C 6.610368 7.701636 8.073917 7.451480 6.351938 25 C 7.918895 8.921779 9.174007 8.490201 7.466753 26 C 9.044453 10.083312 10.428522 9.813474 8.782149 27 C 10.272956 11.249594 11.504191 10.845043 9.869006 28 C 10.513673 11.389767 11.474307 10.722026 9.825995 29 C 9.568511 10.380920 10.351546 9.529083 8.674075 30 C 8.240139 9.109365 9.148116 8.344177 7.421563 31 C 11.876136 12.704647 12.727956 11.956031 11.111765 32 H 5.086131 5.349945 5.607285 5.499875 5.185591 33 H 4.359905 5.513299 6.417337 6.293327 5.292509 34 H 1.082559 2.132382 3.405026 3.874581 3.400944 35 H 3.406295 2.145736 1.088937 2.178500 3.389372 36 H 3.964780 4.882294 4.880221 3.925479 2.708573 37 H 7.370385 8.575129 9.254204 8.866199 7.742357 38 H 9.087503 10.193889 10.676382 10.149644 9.077250 39 H 11.153228 12.153943 12.468844 11.851965 10.865124 40 H 9.982130 10.697617 10.528601 9.642700 8.877507 41 H 7.575585 8.376899 8.302653 7.426338 6.542068 42 H 4.074041 5.032250 5.119607 4.192038 2.939615 43 H 4.482192 5.720814 6.187356 5.509523 4.195518 21 22 23 24 25 21 C 0.000000 22 C 1.384341 0.000000 23 C 3.812222 2.442849 0.000000 24 C 3.544691 2.237820 1.404752 0.000000 25 C 4.824382 3.621778 2.560058 1.475948 0.000000 26 C 6.047994 4.752190 3.027911 2.515663 1.405307 27 C 7.248449 6.011963 4.415841 3.788286 2.428675 28 C 7.444379 6.358793 5.234094 4.281407 2.805644 29 C 6.494162 5.569922 4.984113 3.769647 2.428685 30 C 5.125209 4.182553 3.806637 2.488396 1.405910 31 C 8.826959 7.775743 6.641576 5.714302 4.238557 32 H 6.658548 7.860345 9.907080 10.068047 11.413906 33 H 4.677386 5.292686 6.633501 7.237057 8.684151 34 H 3.900221 4.641322 6.315850 6.645504 8.018781 35 H 6.055445 7.135810 9.254204 8.986949 10.026766 36 H 1.083997 2.088977 4.475985 3.882042 4.940421 37 H 4.858774 3.505352 1.080670 2.237669 2.944875 38 H 6.232356 4.868010 2.720719 2.752349 2.169517 39 H 8.183459 6.900452 5.068074 4.663155 3.411364 40 H 6.972624 6.209364 5.929143 4.636927 3.411837 41 H 4.495029 3.793217 4.082578 2.679188 2.152295 42 H 2.708160 3.896856 6.115675 5.920472 7.114710 43 H 2.762211 3.465470 5.204124 5.370857 6.685369 26 27 28 29 30 26 C 0.000000 27 C 1.388761 0.000000 28 C 2.417296 1.405068 0.000000 29 C 2.796572 2.433077 1.405656 0.000000 30 C 2.421944 2.796434 2.417138 1.388037 0.000000 31 C 3.726818 2.457669 1.432913 2.459535 3.727442 32 H 12.551103 13.803513 14.028755 13.026840 11.696351 33 H 9.537760 10.890736 11.453484 10.760190 9.389891 34 H 9.030361 10.314128 10.694802 9.862291 8.513769 35 H 11.277587 12.308188 12.225552 11.086131 9.936607 36 H 6.273297 7.347355 7.337458 6.239334 4.937220 37 H 2.890877 4.227470 5.280791 5.316867 4.325699 38 H 1.084086 2.131312 3.391577 3.880530 3.412406 39 H 2.149614 1.084057 2.160873 3.415060 3.880481 40 H 3.880774 3.414890 2.161179 1.084212 2.149477 41 H 3.400910 3.879642 3.401601 2.147016 1.083251 42 H 8.324072 9.475143 9.585204 8.559974 7.271291 43 H 7.701623 8.952356 9.310191 8.494076 7.167128 31 32 33 34 35 31 C 0.000000 32 H 15.390642 0.000000 33 H 12.874080 4.171113 0.000000 34 H 12.084287 5.292472 3.906347 0.000000 35 H 13.436390 6.253859 7.400351 4.271790 0.000000 36 H 8.657463 6.852732 5.460072 4.524984 5.861498 37 H 6.615695 10.744432 7.243865 7.070509 10.185476 38 H 4.587071 12.548814 9.267131 8.944967 11.553553 39 H 2.679212 14.684940 11.605635 11.126645 13.274295 40 H 2.681492 13.370116 11.388887 10.376008 11.205612 41 H 4.603690 10.954904 8.966291 7.962549 9.077326 42 H 10.910235 4.600149 3.844908 4.543125 6.155101 43 H 10.686651 5.144334 2.780366 4.539499 7.268821 36 37 38 39 40 36 H 0.000000 37 H 5.553881 0.000000 38 H 6.629697 2.218114 0.000000 39 H 8.348432 4.668246 2.452928 0.000000 40 H 6.560415 6.341711 4.964699 4.310060 0.000000 41 H 4.128207 4.811276 4.306961 4.963696 2.478673 42 H 2.692699 7.090207 8.499266 10.408231 8.894567 43 H 3.312195 6.036176 7.668098 9.775205 9.022899 41 42 43 41 H 0.000000 42 H 6.532440 0.000000 43 H 6.655506 1.781737 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098783 0.0578005 0.0546335 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4723155455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.001347 -0.000789 0.000465 Rot= 1.000000 0.000014 -0.000004 -0.000051 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2926 230. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634083 A.U. after 8 cycles NFock= 8 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 0.000011374 -0.000011307 0.000000072 2 9 0.000001148 0.000002111 0.000003578 3 9 0.000014001 0.000012025 0.000013003 4 8 -0.000018621 -0.000010335 -0.000006431 5 1 0.000015795 0.000002290 0.000003926 6 7 -0.000014978 0.000000035 0.000009709 7 7 -0.000019271 -0.000002451 -0.000006586 8 7 0.000000114 0.000002205 0.000015718 9 7 0.000001581 -0.000004364 -0.000000082 10 7 0.000001233 0.000002109 0.000009406 11 6 0.000023744 0.000003358 -0.000002647 12 6 0.000001342 -0.000008482 -0.000016836 13 6 0.000011742 -0.000006480 -0.000004456 14 6 0.000008694 0.000012340 -0.000007024 15 6 -0.000000688 -0.000004160 -0.000002382 16 6 -0.000001115 0.000004938 -0.000003982 17 6 -0.000004112 -0.000014536 -0.000005883 18 6 -0.000003918 0.000016938 0.000001698 19 6 0.000013614 -0.000007404 0.000010205 20 6 -0.000027453 -0.000003407 -0.000022664 21 6 -0.000009559 0.000003418 0.000016683 22 6 -0.000004764 0.000013221 -0.000007012 23 6 -0.000011267 0.000003661 0.000006843 24 6 0.000009484 -0.000003641 -0.000010814 25 6 -0.000000329 -0.000005854 0.000006461 26 6 -0.000000373 -0.000003669 -0.000001159 27 6 0.000000949 -0.000008214 0.000004713 28 6 0.000000180 0.000004471 0.000009803 29 6 0.000001527 0.000004202 -0.000004973 30 6 0.000000869 0.000005883 0.000004069 31 6 0.000001525 -0.000006355 -0.000017061 32 1 -0.000001986 0.000001133 0.000002028 33 1 -0.000000615 0.000003810 -0.000000095 34 1 0.000002992 0.000003429 0.000007800 35 1 0.000001905 -0.000002321 0.000000846 36 1 -0.000000511 -0.000003647 -0.000003717 37 1 0.000000332 0.000003022 -0.000002061 38 1 -0.000001247 0.000004478 0.000001651 39 1 0.000001137 0.000001689 -0.000002826 40 1 0.000001842 -0.000002888 -0.000000510 41 1 0.000000476 -0.000001852 0.000001386 42 1 -0.000001936 -0.000004147 -0.000000252 43 1 -0.000004857 0.000004747 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027453 RMS 0.000008056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022346 RMS 0.000003897 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= -5.84D-09 DEPred=-1.24D-08 R= 4.72D-01 Trust test= 4.72D-01 RLast= 3.63D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00237 0.00750 0.00915 0.01087 Eigenvalues --- 0.01240 0.01468 0.01506 0.01625 0.01732 Eigenvalues --- 0.01752 0.01762 0.01947 0.02014 0.02018 Eigenvalues --- 0.02034 0.02083 0.02088 0.02125 0.02127 Eigenvalues --- 0.02129 0.02152 0.02159 0.02165 0.02208 Eigenvalues --- 0.02238 0.02273 0.02313 0.02367 0.02439 Eigenvalues --- 0.02453 0.02461 0.03481 0.04308 0.04472 Eigenvalues --- 0.05522 0.06063 0.06442 0.07032 0.07644 Eigenvalues --- 0.07929 0.08160 0.09490 0.12522 0.13114 Eigenvalues --- 0.15737 0.15821 0.15981 0.15997 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16086 0.16346 Eigenvalues --- 0.16676 0.17721 0.20135 0.22029 0.22079 Eigenvalues --- 0.22571 0.22952 0.23184 0.23620 0.23792 Eigenvalues --- 0.23903 0.24050 0.24515 0.24868 0.24948 Eigenvalues --- 0.25015 0.25063 0.25237 0.25778 0.26324 Eigenvalues --- 0.26637 0.27524 0.31115 0.32971 0.33678 Eigenvalues --- 0.34432 0.34652 0.35004 0.35101 0.35282 Eigenvalues --- 0.35373 0.35395 0.35520 0.35571 0.35770 Eigenvalues --- 0.35903 0.36013 0.36385 0.37453 0.38853 Eigenvalues --- 0.39189 0.39943 0.40902 0.41202 0.41904 Eigenvalues --- 0.42716 0.44005 0.44259 0.44799 0.45295 Eigenvalues --- 0.45830 0.46055 0.46100 0.47271 0.47957 Eigenvalues --- 0.48465 0.49742 0.50538 0.50695 0.52093 Eigenvalues --- 0.52438 0.53228 0.54614 0.54895 0.58705 Eigenvalues --- 0.63915 0.66427 1.26726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.49071303D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15605 -0.15605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022435 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38328 0.00001 -0.00001 0.00002 0.00002 3.38330 R2 3.21034 0.00000 0.00000 0.00001 0.00001 3.21035 R3 2.56080 -0.00000 0.00000 -0.00001 -0.00001 2.56079 R4 2.60918 0.00002 -0.00001 0.00002 0.00001 2.60918 R5 1.83137 -0.00002 0.00000 -0.00001 -0.00001 1.83136 R6 2.68308 0.00001 -0.00001 0.00001 0.00000 2.68308 R7 2.57954 0.00000 -0.00000 0.00000 0.00000 2.57954 R8 2.50154 -0.00001 0.00000 -0.00001 -0.00001 2.50153 R9 2.57721 0.00000 -0.00000 0.00000 0.00000 2.57721 R10 2.50194 -0.00000 0.00000 -0.00000 -0.00000 2.50194 R11 2.55603 0.00001 -0.00000 0.00001 0.00001 2.55603 R12 2.73878 -0.00001 0.00000 -0.00001 -0.00001 2.73877 R13 2.54201 -0.00000 -0.00000 -0.00000 -0.00001 2.54201 R14 2.54224 -0.00000 0.00000 -0.00000 0.00000 2.54225 R15 2.19915 0.00001 -0.00000 0.00000 0.00000 2.19916 R16 2.04353 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04038 -0.00000 0.00000 -0.00000 -0.00000 2.04038 R18 2.94603 -0.00000 -0.00000 -0.00001 -0.00001 2.94602 R19 2.05456 -0.00000 -0.00000 -0.00000 -0.00000 2.05455 R20 2.06436 -0.00001 0.00000 -0.00001 -0.00000 2.06435 R21 2.97341 0.00000 0.00001 0.00000 0.00002 2.97342 R22 2.80552 0.00001 -0.00000 0.00001 0.00001 2.80553 R23 2.64849 -0.00001 0.00000 -0.00001 -0.00000 2.64849 R24 2.64307 0.00000 -0.00000 0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R27 2.64455 0.00001 -0.00000 0.00001 0.00001 2.64456 R28 2.61534 0.00000 -0.00000 -0.00000 -0.00000 2.61534 R29 2.05779 -0.00000 0.00000 -0.00000 -0.00000 2.05779 R30 2.58738 -0.00001 0.00000 -0.00001 -0.00001 2.58737 R31 2.61603 -0.00000 0.00000 -0.00000 0.00000 2.61603 R32 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04845 R33 2.65460 -0.00001 -0.00000 -0.00001 -0.00001 2.65459 R34 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 R35 2.78914 0.00001 0.00000 0.00001 0.00001 2.78914 R36 2.65564 0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65679 0.00000 0.00000 0.00000 0.00000 2.65679 R38 2.62438 0.00000 -0.00000 0.00000 0.00000 2.62438 R39 2.04863 -0.00001 -0.00000 -0.00000 -0.00000 2.04862 R40 2.65519 0.00000 -0.00000 0.00000 0.00000 2.65520 R41 2.04857 -0.00000 0.00000 -0.00000 -0.00000 2.04857 R42 2.65630 0.00000 -0.00000 0.00000 0.00000 2.65631 R43 2.70781 -0.00001 0.00000 -0.00001 -0.00001 2.70781 R44 2.62301 -0.00000 0.00000 -0.00000 -0.00000 2.62301 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04705 -0.00000 -0.00000 -0.00000 -0.00000 2.04705 A1 1.55042 -0.00000 0.00000 -0.00001 -0.00000 1.55042 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78903 0.00000 -0.00000 0.00001 0.00001 1.78903 A4 1.78507 0.00000 -0.00000 -0.00000 -0.00000 1.78507 A5 1.91132 -0.00000 0.00000 -0.00000 0.00000 1.91132 A6 2.11194 -0.00000 0.00000 -0.00001 -0.00001 2.11193 A7 2.25961 0.00001 -0.00000 0.00001 0.00001 2.25962 A8 1.96453 0.00000 0.00000 -0.00000 0.00000 1.96453 A9 2.01153 -0.00000 -0.00000 -0.00000 -0.00000 2.01153 A10 2.15017 0.00000 -0.00000 0.00001 0.00001 2.15017 A11 2.12146 -0.00000 0.00000 -0.00001 -0.00000 2.12146 A12 1.92781 0.00000 -0.00000 -0.00000 -0.00000 1.92781 A13 2.21393 0.00000 -0.00000 0.00001 0.00000 2.21393 A14 2.14144 -0.00000 0.00000 -0.00001 -0.00000 2.14144 A15 1.96875 -0.00000 0.00000 -0.00001 -0.00001 1.96874 A16 1.87597 0.00000 0.00000 0.00000 0.00000 1.87597 A17 1.90505 0.00000 -0.00001 0.00002 0.00001 1.90506 A18 1.91719 0.00000 0.00000 -0.00000 -0.00000 1.91719 A19 1.88275 -0.00000 -0.00000 -0.00001 -0.00001 1.88275 A20 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A21 1.83146 -0.00000 0.00000 -0.00002 -0.00002 1.83145 A22 1.95074 -0.00000 -0.00000 -0.00000 -0.00000 1.95073 A23 1.95493 -0.00000 0.00000 -0.00000 0.00000 1.95493 A24 1.93474 0.00000 0.00000 0.00000 0.00001 1.93475 A25 1.93056 0.00000 0.00001 0.00001 0.00002 1.93058 A26 1.86297 0.00000 -0.00002 0.00001 -0.00001 1.86296 A27 2.09770 -0.00001 -0.00000 -0.00000 -0.00001 2.09770 A28 2.12479 0.00001 0.00000 0.00000 0.00000 2.12479 A29 2.05953 0.00000 0.00000 -0.00000 0.00000 2.05953 A30 2.07730 0.00000 -0.00000 0.00001 0.00001 2.07730 A31 2.13402 -0.00001 0.00001 -0.00003 -0.00002 2.13400 A32 2.07049 0.00001 -0.00001 0.00002 0.00001 2.07051 A33 2.06392 0.00000 -0.00000 0.00001 0.00001 2.06393 A34 2.08806 0.00000 -0.00000 0.00001 0.00000 2.08806 A35 2.12995 -0.00001 0.00000 -0.00001 -0.00001 2.12995 A36 2.06344 -0.00000 0.00000 -0.00001 -0.00001 2.06343 A37 2.07034 -0.00000 0.00000 -0.00000 -0.00000 2.07034 A38 2.14797 0.00000 -0.00000 0.00001 0.00001 2.14797 A39 2.09573 0.00000 0.00000 0.00001 0.00001 2.09575 A40 2.05275 0.00000 0.00000 0.00000 0.00000 2.05275 A41 2.09261 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0.00000 2.10703 A60 2.06891 -0.00000 -0.00000 -0.00000 -0.00001 2.06890 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 -0.00000 0.00000 0.00000 2.09881 A63 2.09318 0.00000 -0.00000 0.00000 -0.00000 2.09318 A64 2.09286 0.00000 -0.00000 -0.00000 -0.00000 2.09286 A65 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A66 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A67 2.09112 -0.00000 0.00000 -0.00000 0.00000 2.09112 A68 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A70 2.10741 0.00000 0.00000 0.00000 0.00000 2.10741 A71 2.07907 -0.00000 0.00000 -0.00000 -0.00000 2.07907 A72 2.09670 -0.00000 -0.00000 0.00000 0.00000 2.09670 A73 3.14124 -0.00000 -0.00000 -0.00001 -0.00002 3.14123 A74 3.14137 0.00000 -0.00000 0.00006 0.00006 3.14143 D1 -0.00625 0.00001 -0.00002 0.00015 0.00013 -0.00612 D2 3.08798 0.00000 -0.00001 0.00009 0.00007 3.08805 D3 0.00065 -0.00001 0.00003 -0.00015 -0.00012 0.00053 D4 3.13582 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-0.00004 0.00002 -0.00002 -2.39801 D23 -1.31936 0.00000 -0.00003 0.00004 0.00001 -1.31935 D24 2.84787 0.00000 -0.00004 0.00005 0.00001 2.84789 D25 0.77323 0.00000 -0.00004 0.00004 0.00000 0.77323 D26 0.01034 -0.00000 0.00001 -0.00010 -0.00009 0.01025 D27 -3.08590 -0.00000 -0.00000 -0.00004 -0.00004 -3.08594 D28 -0.01006 -0.00000 0.00002 -0.00002 -0.00000 -0.01006 D29 3.14025 0.00000 -0.00000 0.00002 0.00002 3.14028 D30 1.12745 0.00000 -0.00000 -0.00000 -0.00000 1.12745 D31 -0.98125 0.00000 -0.00001 0.00001 0.00000 -0.98124 D32 -3.04426 -0.00000 0.00001 -0.00001 -0.00000 -3.04426 D33 -3.06337 0.00000 0.00000 -0.00001 -0.00000 -3.06337 D34 1.11111 0.00000 -0.00000 0.00001 0.00000 1.11112 D35 -0.95190 -0.00000 0.00001 -0.00001 0.00000 -0.95190 D36 -0.97793 -0.00000 0.00000 -0.00001 -0.00001 -0.97794 D37 -3.08663 0.00000 0.00000 -0.00000 -0.00000 -3.08663 D38 1.13354 -0.00000 0.00002 -0.00002 -0.00001 1.13354 D39 -0.04164 0.00000 0.00001 -0.00001 -0.00001 -0.04165 D40 -3.13033 0.00000 -0.00000 0.00003 0.00003 -3.13030 D41 1.99489 -0.00000 0.00001 -0.00004 -0.00002 1.99487 D42 -1.09379 -0.00000 0.00001 0.00000 0.00001 -1.09378 D43 -2.18467 0.00000 0.00002 -0.00002 0.00000 -2.18467 D44 1.00983 0.00000 0.00001 0.00003 0.00003 1.00987 D45 0.12251 0.00000 -0.00007 0.00010 0.00003 0.12254 D46 -3.01626 0.00000 -0.00005 0.00008 0.00003 -3.01623 D47 -1.91397 0.00000 -0.00009 0.00012 0.00003 -1.91393 D48 1.23045 0.00000 -0.00006 0.00009 0.00003 1.23048 D49 2.26291 0.00000 -0.00008 0.00010 0.00002 2.26293 D50 -0.87586 0.00000 -0.00006 0.00008 0.00002 -0.87584 D51 -3.11047 0.00000 -0.00001 0.00003 0.00003 -3.11044 D52 -0.02598 0.00000 -0.00002 0.00004 0.00002 -0.02595 D53 -0.01983 0.00000 0.00000 -0.00001 -0.00001 -0.01984 D54 3.06466 0.00000 -0.00001 0.00000 -0.00001 3.06465 D55 0.05338 -0.00000 0.00001 0.00000 0.00001 0.05339 D56 -3.13057 -0.00000 0.00001 -0.00007 -0.00006 -3.13062 D57 -3.03642 0.00000 0.00001 0.00004 0.00005 -3.03638 D58 0.06282 -0.00000 0.00001 -0.00003 -0.00003 0.06280 D59 -3.13865 0.00000 -0.00000 -0.00000 -0.00000 -3.13866 D60 -0.05097 0.00000 -0.00001 0.00003 0.00002 -0.05095 D61 0.05795 -0.00000 0.00001 -0.00001 -0.00000 0.05795 D62 -3.13755 -0.00000 0.00000 0.00002 0.00002 -3.13754 D63 -3.11639 -0.00000 -0.00000 0.00002 0.00002 -3.11637 D64 0.08110 -0.00000 0.00001 -0.00001 -0.00000 0.08110 D65 0.07983 -0.00000 0.00001 -0.00000 0.00000 0.07984 D66 -3.00585 -0.00000 0.00002 -0.00004 -0.00002 -3.00588 D67 -0.03680 -0.00000 0.00000 -0.00004 -0.00004 -0.03684 D68 3.04623 -0.00000 -0.00001 0.00000 -0.00001 3.04622 D69 3.06417 0.00000 -0.00001 -0.00002 -0.00003 3.06414 D70 -0.03414 0.00000 -0.00001 0.00006 0.00005 -0.03409 D71 0.06691 0.00000 0.00004 0.00003 0.00007 0.06698 D72 -3.12631 -0.00000 0.00005 -0.00004 0.00001 -3.12630 D73 -3.07747 0.00000 0.00001 0.00006 0.00007 -3.07740 D74 0.01249 -0.00000 0.00002 -0.00001 0.00001 0.01251 D75 0.00513 0.00001 -0.00003 0.00013 0.00010 0.00523 D76 3.13747 0.00000 -0.00001 0.00009 0.00008 3.13755 D77 -3.12942 0.00000 -0.00004 0.00001 -0.00003 -3.12945 D78 0.00292 -0.00000 -0.00002 -0.00003 -0.00005 0.00287 D79 -3.08966 -0.00000 -0.00025 -0.00013 -0.00038 -3.09004 D80 0.05200 -0.00000 -0.00024 -0.00013 -0.00037 0.05163 D81 0.06167 -0.00000 -0.00027 -0.00009 -0.00035 0.06132 D82 -3.07985 -0.00000 -0.00026 -0.00008 -0.00034 -3.08019 D83 -3.13932 -0.00000 -0.00000 -0.00000 -0.00000 -3.13932 D84 0.00678 -0.00000 -0.00002 -0.00001 -0.00003 0.00675 D85 0.00220 -0.00000 -0.00001 -0.00001 -0.00001 0.00219 D86 -3.13488 -0.00000 -0.00003 -0.00001 -0.00004 -3.13492 D87 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D88 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D89 -0.00200 0.00000 0.00001 0.00001 0.00001 -0.00199 D90 3.14065 0.00000 0.00001 0.00000 0.00001 3.14066 D91 -0.00079 0.00000 0.00000 0.00000 0.00001 -0.00079 D92 -3.14083 -0.00000 -0.00000 -0.00000 -0.00001 -3.14084 D93 3.13639 0.00000 0.00002 0.00001 0.00003 3.13642 D94 -0.00365 0.00000 0.00002 0.00000 0.00002 -0.00363 D95 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D96 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D97 3.13921 0.00000 0.00001 0.00001 0.00002 3.13922 D98 -0.00183 0.00000 0.00001 0.00000 0.00001 -0.00183 D99 0.00104 -0.00000 -0.00000 -0.00000 -0.00001 0.00103 D100 -3.14109 0.00000 -0.00000 0.00000 -0.00000 -3.14109 D101 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D102 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D103 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00040 D104 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D105 -3.14065 -0.00000 -0.00000 -0.00000 -0.00001 -3.14066 D106 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001409 0.000006 NO RMS Displacement 0.000224 0.000004 NO Predicted change in Energy=-7.817523D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176628 5.329206 7.729936 2 9 0 -0.352575 7.443882 1.382882 3 9 0 2.912100 10.177741 4.807851 4 8 0 2.682590 5.921990 5.015254 5 1 0 1.733331 5.730594 4.977119 6 7 0 5.247585 6.054942 1.650834 7 7 0 4.961908 8.133815 2.519663 8 7 0 4.760634 7.181453 3.474889 9 7 0 1.861145 7.715418 8.756016 10 7 0 -0.062346 9.163150 15.993468 11 6 0 5.249619 7.405439 1.452150 12 6 0 4.932753 5.954311 2.932659 13 6 0 4.388570 7.547205 4.827017 14 6 0 2.873093 7.325251 5.117592 15 6 0 1.983732 8.111726 4.084977 16 6 0 1.174494 7.414901 3.177329 17 6 0 0.427129 8.133129 2.250828 18 6 0 0.411018 9.532385 2.234596 19 6 0 1.241309 10.206772 3.112785 20 6 0 2.018032 9.507190 3.997053 21 6 0 2.518644 7.838045 6.465001 22 6 0 2.178758 7.114491 7.595199 23 6 0 1.752289 5.487996 9.367250 24 6 0 1.629405 6.834996 9.746461 25 6 0 1.268340 7.314079 11.094995 26 6 0 1.079531 6.425026 12.166827 27 6 0 0.737366 6.895883 13.427729 28 6 0 0.578124 8.275873 13.638657 29 6 0 0.766533 9.174047 12.573924 30 6 0 1.108162 8.692995 11.317531 31 6 0 0.224777 8.765726 14.938048 32 1 0 5.474858 7.863266 0.498705 33 1 0 4.818861 5.043938 3.501913 34 1 0 1.149621 6.333367 3.137360 35 1 0 -0.289498 10.038329 1.571967 36 1 0 2.520393 8.914593 6.591826 37 1 0 1.605180 4.609613 9.979334 38 1 0 1.201847 5.356786 12.028476 39 1 0 0.594298 6.203099 14.249165 40 1 0 0.644053 10.238895 12.737051 41 1 0 1.253997 9.380476 10.493194 42 1 0 4.640716 8.596027 4.962832 43 1 0 4.957995 6.937954 5.532653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152190 0.000000 3 F 5.708571 5.464659 0.000000 4 O 2.824339 4.972174 4.266979 0.000000 5 H 2.817024 4.494986 4.603831 0.969112 0.000000 6 N 6.849303 5.776049 5.693744 4.232753 4.849675 7 N 6.539920 5.478322 3.689871 4.039237 4.715746 8 N 5.311623 5.530847 3.764520 2.877020 3.677805 9 N 2.616558 7.703076 4.770277 4.229002 4.270354 10 N 9.380730 14.714256 11.618724 11.771193 11.677621 11 C 7.291407 5.602755 4.940687 4.635297 5.253075 12 C 5.567840 5.705727 5.043485 3.066183 3.803441 13 C 4.270732 5.860990 3.016629 2.363710 3.220698 14 C 3.360595 4.936301 2.869523 1.419826 1.965125 15 C 4.589701 3.633960 2.377569 2.479670 2.555074 16 C 5.106919 2.356443 3.648446 2.807331 2.527535 17 C 6.398700 1.355112 4.110218 4.197415 3.861477 18 C 7.140228 2.381247 3.646031 5.091862 4.870684 19 C 6.781117 3.628580 2.380259 4.904696 4.873807 20 C 5.604919 4.087898 1.380721 3.785767 3.912066 21 C 2.830425 5.850402 2.893982 2.408300 2.696638 22 C 1.790363 6.716325 4.206020 2.886524 2.994648 23 C 1.698845 8.485640 6.642815 4.471429 4.396870 24 C 2.575505 8.616753 6.099927 4.932250 4.896644 25 C 4.011026 9.847302 7.101457 6.395410 6.336564 26 C 4.700046 10.926228 8.461424 7.346280 7.252695 27 C 6.082006 12.106470 9.476410 8.689194 8.588518 28 C 6.793455 12.319189 9.329934 9.183279 9.101383 29 C 6.343137 11.379160 8.119282 8.448706 8.396636 30 C 5.032646 10.118858 6.916256 7.062293 7.026199 31 C 8.220478 13.631695 10.575272 10.610821 10.521780 32 H 8.342092 5.909030 5.522071 5.653719 6.213172 33 H 4.993892 6.082251 5.630022 2.761310 3.488298 34 H 4.811947 2.562817 4.547096 2.458803 2.022070 35 H 8.134999 2.602092 4.554187 6.134638 5.851793 36 H 3.777363 6.127809 2.220707 3.386379 3.655762 37 H 2.429847 9.260933 7.710792 5.246450 5.127882 38 H 4.407766 10.959054 8.848954 7.190086 7.081231 39 H 6.765190 12.960607 10.502780 9.471277 9.353689 40 H 7.178094 11.735523 8.247423 9.078406 9.040345 41 H 4.989952 9.451415 5.975622 6.633990 6.631626 42 H 4.939708 6.251115 2.348180 3.314737 4.082131 43 H 3.892573 6.758604 3.899647 2.545064 3.487806 6 7 8 9 10 6 N 0.000000 7 N 2.271164 0.000000 8 N 2.198482 1.363803 0.000000 9 N 8.044176 6.977240 6.048344 0.000000 10 N 15.606648 14.416868 13.561088 7.627350 0.000000 11 C 1.365035 1.323969 2.093024 8.057562 15.580644 12 C 1.323753 2.218479 1.352595 6.815259 14.346860 13 C 3.612879 2.448817 1.449295 4.674741 12.128956 14 C 4.389796 3.430183 2.506385 3.796629 11.413998 15 C 4.561594 3.364554 2.991454 4.689423 12.128648 16 C 4.557383 3.910737 3.606028 5.628813 12.993828 17 C 5.283526 4.542741 4.602530 6.674455 13.789876 18 C 5.985462 4.769472 5.097486 6.923377 13.771964 19 C 5.951910 4.300209 4.655032 6.199765 12.988482 20 C 5.277572 3.568647 3.633672 5.087513 12.180325 21 C 5.814015 4.650022 3.794523 2.386648 9.960376 22 C 6.773169 5.877586 4.862873 1.345172 8.930312 23 C 8.490088 8.011957 6.829192 2.312330 7.791433 24 C 8.901622 8.063443 7.018351 1.345298 6.878039 25 C 10.325309 9.372872 8.383301 2.446082 5.402298 26 C 11.317938 10.538528 9.469556 3.729566 4.841941 27 C 12.639007 11.762871 10.739053 4.874364 3.516114 28 C 13.055431 11.952814 11.045059 5.079413 2.596652 29 C 12.211573 10.944012 10.134876 4.231098 3.518586 30 C 10.841549 9.621150 8.782503 2.843238 4.843090 31 C 14.461224 13.306239 12.429318 6.480615 1.163743 32 H 2.156175 2.102520 3.135707 9.014653 16.505697 33 H 2.152307 3.245399 2.138479 6.594732 14.029720 34 H 4.368133 4.261067 3.724592 5.829719 13.219533 35 H 6.821501 5.665913 6.106283 7.850588 14.449818 36 H 6.326815 4.811769 4.211622 2.560536 9.753112 37 H 9.204347 8.906981 7.673269 3.347843 7.725616 38 H 11.160236 10.595634 9.442364 4.087397 5.639836 39 H 13.431045 12.664316 11.593126 5.836669 3.497954 40 H 12.712284 11.290272 10.586871 4.868048 3.501497 41 H 10.256473 8.881439 8.147933 2.481699 5.659771 42 H 4.218380 2.507165 2.056545 4.784321 12.004806 43 H 3.991503 3.241637 2.081499 4.537069 11.814566 11 12 13 14 15 11 C 0.000000 12 C 2.097161 0.000000 13 C 3.485862 2.534173 0.000000 14 C 4.369185 3.300849 1.558964 0.000000 15 C 4.254014 3.831317 2.579254 1.573468 0.000000 16 C 4.425266 4.039517 3.615143 2.580290 1.401519 17 C 4.942048 5.051019 4.761625 3.854056 2.405738 18 C 5.343050 5.808269 5.146116 4.386904 2.813470 19 C 5.164468 5.634059 4.462862 3.871064 2.426019 20 C 4.619204 4.717147 3.185880 2.597613 1.398652 21 C 5.724863 4.674806 2.502839 1.484622 2.454699 22 C 6.874002 5.538031 3.568382 2.581677 3.654336 23 C 8.863223 7.192827 5.639507 4.763539 5.902537 24 C 9.067908 7.623359 5.685170 4.818042 5.814464 25 C 10.432804 9.049896 7.005551 6.189079 7.091431 26 C 11.539287 10.016922 8.129073 7.329323 8.305350 27 C 12.807598 11.341707 9.366310 8.590929 9.503616 28 C 13.080194 11.788588 9.627848 8.875759 9.657923 29 C 12.121052 10.985357 8.705190 7.965709 8.641315 30 C 10.776605 9.614258 7.362112 6.589761 7.308512 31 C 14.455756 13.198426 11.002496 10.272774 11.014118 32 H 1.081386 3.140401 4.473724 5.328486 5.011092 33 H 3.156544 1.079723 2.864856 3.405998 4.217729 34 H 4.560620 3.807581 3.849563 2.806333 2.180889 35 H 6.134190 6.767761 6.219757 5.471219 3.898025 36 H 6.011863 5.288880 2.911080 2.196309 2.686428 37 H 9.685631 7.908007 6.551571 5.711289 6.866698 38 H 11.508263 9.849395 8.173993 7.377549 8.443946 39 H 13.670451 12.122186 10.245975 9.478278 10.434755 40 H 12.513541 11.527216 9.156159 8.456600 9.009882 41 H 10.079992 9.079291 6.729932 5.978504 6.573240 42 H 3.756748 3.344480 1.087222 2.182502 2.839848 43 H 4.117535 2.779956 1.092408 2.160808 3.509950 16 17 18 19 20 16 C 0.000000 17 C 1.390256 0.000000 18 C 2.440365 1.399443 0.000000 19 C 2.793417 2.388694 1.383979 0.000000 20 C 2.400245 2.732823 2.385243 1.369176 0.000000 21 C 3.576951 4.713891 5.020877 4.298815 3.021163 22 C 4.540525 5.715604 6.140618 5.525672 4.324060 23 C 6.508605 7.706896 8.308481 7.851515 6.712940 24 C 6.610350 7.701632 8.073939 7.451520 6.351956 25 C 7.918864 8.921759 9.174016 8.490235 7.466764 26 C 9.044331 10.083168 10.428413 9.813432 8.782125 27 C 10.272836 11.249451 11.504081 10.845000 9.868976 28 C 10.513624 11.389724 11.474291 10.722041 9.825986 29 C 9.568543 10.380993 10.351642 9.529170 8.674096 30 C 8.240195 9.109466 9.148240 8.344286 7.421602 31 C 11.876076 12.704593 12.727928 11.956036 11.111746 32 H 5.086177 5.349985 5.607295 5.499852 5.185612 33 H 4.359843 5.513223 6.417268 6.293263 5.292488 34 H 1.082557 2.132387 3.405030 3.874568 3.400935 35 H 3.406294 2.145739 1.088935 2.178501 3.389373 36 H 3.964759 4.882285 4.880224 3.925495 2.708576 37 H 7.370373 8.575126 9.254225 8.866233 7.742377 38 H 9.087320 10.193658 10.676194 10.149555 9.077211 39 H 11.153055 12.153726 12.468665 11.851877 10.865075 40 H 9.982213 10.697765 10.528771 9.642833 8.877543 41 H 7.575729 8.377122 8.302899 7.426531 6.542144 42 H 4.074036 5.032252 5.119607 4.192032 2.939628 43 H 4.482177 5.720802 6.187347 5.509509 4.195524 21 22 23 24 25 21 C 0.000000 22 C 1.384341 0.000000 23 C 3.812228 2.442852 0.000000 24 C 3.544690 2.237819 1.404746 0.000000 25 C 4.824381 3.621777 2.560057 1.475952 0.000000 26 C 6.048015 4.752203 3.027913 2.515672 1.405307 27 C 7.248462 6.011972 4.415847 3.788295 2.428676 28 C 7.444370 6.358790 5.234103 4.281414 2.805647 29 C 6.494130 5.569906 4.984119 3.769649 2.428687 30 C 5.125178 4.182536 3.806641 2.488396 1.405912 31 C 8.826944 7.775734 6.641581 5.714304 4.238556 32 H 6.658568 7.860355 9.907095 10.068061 11.413929 33 H 4.677384 5.292667 6.633493 7.237050 8.684160 34 H 3.900189 4.641293 6.315805 6.645452 8.018719 35 H 6.055469 7.135857 9.254236 8.986984 10.026788 36 H 1.083995 2.088981 4.475996 3.882049 4.940427 37 H 4.858778 3.505353 1.080668 2.237666 2.944876 38 H 6.232403 4.868041 2.720721 2.752363 2.169517 39 H 8.183481 6.900465 5.068077 4.663163 3.411363 40 H 6.972574 6.209337 5.929148 4.636925 3.411837 41 H 4.494971 3.793183 4.082578 2.679180 2.152293 42 H 2.708180 3.896864 6.115699 5.920501 7.114755 43 H 2.762222 3.465461 5.204139 5.370874 6.685408 26 27 28 29 30 26 C 0.000000 27 C 1.388761 0.000000 28 C 2.417298 1.405070 0.000000 29 C 2.796572 2.433078 1.405657 0.000000 30 C 2.421943 2.796433 2.417138 1.388036 0.000000 31 C 3.726815 2.457667 1.432909 2.459534 3.727439 32 H 12.551195 13.803599 14.028777 13.026795 11.696303 33 H 9.537857 10.890827 11.453507 10.760137 9.389824 34 H 9.030204 10.313975 10.694726 9.862299 8.513798 35 H 11.277467 12.308068 12.225548 11.086264 9.936770 36 H 6.273329 7.347377 7.337451 6.239297 4.937185 37 H 2.890874 4.227476 5.280809 5.316886 4.325714 38 H 1.084084 2.131307 3.391575 3.880527 3.412405 39 H 2.149613 1.084055 2.160873 3.415060 3.880479 40 H 3.880773 3.414891 2.161180 1.084211 2.149475 41 H 3.400907 3.879640 3.401601 2.147014 1.083250 42 H 8.324231 9.475290 9.585254 8.559913 7.271213 43 H 7.701807 8.952525 9.310241 8.493995 7.167022 31 32 33 34 35 31 C 0.000000 32 H 15.390660 0.000000 33 H 12.874102 4.171115 0.000000 34 H 12.084202 5.292520 3.906258 0.000000 35 H 13.436373 6.253847 7.400269 4.271798 0.000000 36 H 8.657449 6.852758 5.460082 4.524940 5.861507 37 H 6.615711 10.744441 7.243850 7.070465 10.185509 38 H 4.587063 12.548972 9.267305 8.944740 11.553335 39 H 2.679210 14.685067 11.605775 11.126436 13.274089 40 H 2.681494 13.370019 11.388783 10.376069 11.205840 41 H 4.603688 10.954789 8.966149 7.962666 9.077634 42 H 10.910282 4.600127 3.844914 4.543096 6.155097 43 H 10.686700 5.144316 2.780388 4.539457 7.268807 36 37 38 39 40 36 H 0.000000 37 H 5.553889 0.000000 38 H 6.629760 2.218091 0.000000 39 H 8.348466 4.668248 2.452921 0.000000 40 H 6.560352 6.341733 4.964696 4.310060 0.000000 41 H 4.128132 4.811290 4.306958 4.963693 2.478671 42 H 2.692745 7.090224 8.499519 10.408439 8.894426 43 H 3.312228 6.036183 7.668406 9.775451 9.022730 41 42 43 41 H 0.000000 42 H 6.532237 0.000000 43 H 6.655259 1.781733 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098788 0.0578004 0.0546336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4725509912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000407 -0.000214 0.000118 Rot= 1.000000 0.000004 -0.000001 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3426 2715. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2849 1270. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634084 A.U. after 6 cycles NFock= 6 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 -0.000000372 -0.000008189 -0.000001389 2 9 0.000000168 0.000001820 0.000003150 3 9 0.000010458 0.000009642 0.000013183 4 8 -0.000013812 -0.000008661 -0.000005821 5 1 0.000010258 0.000001144 0.000004199 6 7 0.000001305 0.000000183 0.000008672 7 7 0.000001696 -0.000003150 -0.000001353 8 7 -0.000005829 0.000001578 0.000011734 9 7 -0.000001326 -0.000004756 -0.000000737 10 7 -0.000000048 0.000001448 0.000006034 11 6 -0.000001022 0.000002448 -0.000007294 12 6 -0.000001141 -0.000005409 -0.000014019 13 6 0.000008011 -0.000004080 -0.000002768 14 6 0.000003160 0.000012325 -0.000005600 15 6 0.000002818 -0.000005232 -0.000000201 16 6 -0.000002457 0.000003920 -0.000002877 17 6 -0.000001504 -0.000010001 -0.000005260 18 6 -0.000002851 0.000011938 0.000001277 19 6 0.000010049 -0.000004817 0.000010144 20 6 -0.000020916 -0.000003640 -0.000022862 21 6 -0.000005914 0.000001158 0.000012050 22 6 0.000003786 0.000011311 -0.000004905 23 6 -0.000000067 0.000002013 0.000005629 24 6 0.000001927 -0.000001648 -0.000007721 25 6 -0.000000528 -0.000004509 0.000005195 26 6 0.000000121 -0.000002777 -0.000001080 27 6 0.000000615 -0.000005740 0.000003570 28 6 -0.000000828 0.000002837 0.000006227 29 6 0.000001402 0.000003164 -0.000003885 30 6 0.000001338 0.000004473 0.000003261 31 6 0.000004032 -0.000004966 -0.000010528 32 1 -0.000001353 0.000000636 0.000001192 33 1 -0.000001062 0.000003346 -0.000000115 34 1 0.000001842 0.000002335 0.000006888 35 1 0.000000884 -0.000001410 0.000000751 36 1 -0.000001235 -0.000002058 -0.000003311 37 1 0.000000727 0.000001993 -0.000001362 38 1 -0.000000890 0.000003172 0.000001443 39 1 0.000000971 0.000000920 -0.000001897 40 1 0.000001559 -0.000002060 -0.000000247 41 1 0.000000418 -0.000001343 0.000001233 42 1 -0.000001216 -0.000002977 -0.000000409 43 1 -0.000003176 0.000003619 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022862 RMS 0.000005774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019005 RMS 0.000002791 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= -9.96D-09 DEPred=-7.82D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.53D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00097 0.00237 0.00661 0.00901 0.01086 Eigenvalues --- 0.01236 0.01465 0.01501 0.01619 0.01733 Eigenvalues --- 0.01752 0.01763 0.01947 0.02014 0.02018 Eigenvalues --- 0.02030 0.02083 0.02088 0.02126 0.02127 Eigenvalues --- 0.02129 0.02148 0.02159 0.02165 0.02209 Eigenvalues --- 0.02243 0.02264 0.02311 0.02381 0.02442 Eigenvalues --- 0.02452 0.02524 0.03660 0.04357 0.04815 Eigenvalues --- 0.05518 0.06398 0.06742 0.07114 0.07710 Eigenvalues --- 0.07917 0.08170 0.09449 0.12611 0.13377 Eigenvalues --- 0.15752 0.15819 0.15982 0.15997 0.16001 Eigenvalues --- 0.16004 0.16005 0.16009 0.16084 0.16329 Eigenvalues --- 0.16465 0.17707 0.20130 0.21866 0.22038 Eigenvalues --- 0.22822 0.22995 0.23206 0.23659 0.23821 Eigenvalues --- 0.23878 0.24046 0.24519 0.24828 0.24950 Eigenvalues --- 0.25026 0.25044 0.25200 0.25777 0.26019 Eigenvalues --- 0.26539 0.27916 0.31070 0.32933 0.33935 Eigenvalues --- 0.34409 0.34538 0.35003 0.35106 0.35301 Eigenvalues --- 0.35376 0.35395 0.35523 0.35574 0.35757 Eigenvalues --- 0.35900 0.36045 0.36415 0.36939 0.38693 Eigenvalues --- 0.39016 0.39860 0.40758 0.41208 0.41913 Eigenvalues --- 0.42762 0.44060 0.44300 0.44758 0.45261 Eigenvalues --- 0.45820 0.46082 0.46100 0.46597 0.47913 Eigenvalues --- 0.48527 0.49709 0.50391 0.50702 0.51237 Eigenvalues --- 0.52415 0.53250 0.54428 0.54902 0.57628 Eigenvalues --- 0.58800 0.64790 1.26104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.78585316D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.85098 -1.85098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046485 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38330 0.00001 0.00003 -0.00001 0.00002 3.38332 R2 3.21035 0.00000 0.00002 0.00000 0.00002 3.21037 R3 2.56079 -0.00000 -0.00001 0.00000 -0.00001 2.56078 R4 2.60918 0.00002 0.00002 0.00000 0.00002 2.60920 R5 1.83136 -0.00001 -0.00002 0.00001 -0.00001 1.83135 R6 2.68308 0.00001 0.00001 -0.00001 -0.00000 2.68308 R7 2.57954 0.00000 0.00000 -0.00000 -0.00000 2.57954 R8 2.50153 -0.00000 -0.00002 0.00000 -0.00001 2.50152 R9 2.57721 0.00000 0.00000 -0.00000 -0.00000 2.57721 R10 2.50194 -0.00000 -0.00000 0.00000 0.00000 2.50194 R11 2.55603 0.00000 0.00001 0.00000 0.00001 2.55604 R12 2.73877 -0.00000 -0.00002 0.00001 -0.00001 2.73876 R13 2.54201 -0.00000 -0.00001 0.00000 -0.00001 2.54200 R14 2.54225 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00001 0.00000 -0.00000 0.00000 2.19916 R16 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R17 2.04038 -0.00000 -0.00000 -0.00000 -0.00000 2.04038 R18 2.94602 0.00000 -0.00002 0.00001 -0.00001 2.94601 R19 2.05455 -0.00000 -0.00001 0.00000 -0.00000 2.05455 R20 2.06435 -0.00000 -0.00001 0.00000 -0.00001 2.06435 R21 2.97342 -0.00000 0.00003 0.00000 0.00003 2.97346 R22 2.80553 0.00001 0.00001 -0.00001 0.00001 2.80554 R23 2.64849 -0.00001 -0.00001 0.00000 -0.00000 2.64848 R24 2.64307 0.00000 -0.00000 -0.00000 -0.00000 2.64306 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04574 -0.00000 -0.00001 0.00000 -0.00000 2.04573 R27 2.64456 0.00001 0.00002 -0.00000 0.00002 2.64458 R28 2.61534 0.00000 -0.00001 -0.00000 -0.00001 2.61533 R29 2.05779 -0.00000 -0.00001 0.00000 -0.00000 2.05779 R30 2.58737 -0.00001 -0.00002 0.00000 -0.00002 2.58735 R31 2.61603 -0.00000 0.00000 0.00000 0.00000 2.61603 R32 2.04845 -0.00000 -0.00001 0.00000 -0.00001 2.04845 R33 2.65459 -0.00000 -0.00002 0.00000 -0.00001 2.65457 R34 2.04217 -0.00000 -0.00001 0.00000 -0.00000 2.04216 R35 2.78914 0.00001 0.00001 0.00000 0.00001 2.78916 R36 2.65564 0.00000 -0.00000 0.00000 -0.00000 2.65564 R37 2.65679 0.00000 0.00000 0.00000 0.00001 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04862 -0.00000 -0.00001 0.00000 -0.00001 2.04861 R40 2.65520 0.00000 0.00001 -0.00000 0.00001 2.65520 R41 2.04857 -0.00000 -0.00001 0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 0.00000 2.65631 R43 2.70781 -0.00001 -0.00001 0.00000 -0.00001 2.70779 R44 2.62301 -0.00000 -0.00001 -0.00000 -0.00001 2.62300 R45 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 R46 2.04705 -0.00000 -0.00000 -0.00000 -0.00000 2.04704 A1 1.55042 -0.00000 -0.00001 0.00000 -0.00001 1.55041 A2 1.90652 0.00000 0.00001 0.00001 0.00002 1.90654 A3 1.78903 0.00000 0.00001 -0.00001 0.00000 1.78903 A4 1.78507 0.00000 -0.00000 0.00000 0.00000 1.78507 A5 1.91132 -0.00000 0.00000 -0.00001 -0.00001 1.91132 A6 2.11193 -0.00000 -0.00001 0.00000 -0.00001 2.11192 A7 2.25962 0.00001 0.00001 0.00000 0.00002 2.25964 A8 1.96453 0.00000 0.00000 0.00000 0.00000 1.96453 A9 2.01153 -0.00000 -0.00000 0.00000 -0.00000 2.01153 A10 2.15017 0.00000 0.00001 -0.00000 0.00001 2.15018 A11 2.12146 0.00000 -0.00001 0.00000 -0.00001 2.12145 A12 1.92781 0.00000 -0.00001 0.00001 0.00000 1.92781 A13 2.21393 0.00000 0.00001 -0.00001 0.00000 2.21393 A14 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A15 1.96874 0.00000 -0.00001 0.00001 -0.00000 1.96873 A16 1.87597 -0.00000 0.00001 -0.00000 0.00001 1.87598 A17 1.90506 0.00000 0.00002 -0.00001 0.00001 1.90507 A18 1.91719 -0.00000 -0.00000 0.00000 -0.00000 1.91719 A19 1.88275 -0.00000 -0.00001 -0.00000 -0.00001 1.88273 A20 1.91393 -0.00000 -0.00000 0.00000 0.00000 1.91393 A21 1.83145 -0.00000 -0.00003 0.00002 -0.00001 1.83144 A22 1.95073 -0.00000 -0.00000 -0.00000 -0.00001 1.95073 A23 1.95493 -0.00000 0.00000 0.00000 0.00000 1.95493 A24 1.93475 0.00000 0.00001 -0.00000 0.00001 1.93476 A25 1.93058 0.00000 0.00004 -0.00000 0.00004 1.93062 A26 1.86296 0.00000 -0.00002 -0.00001 -0.00003 1.86293 A27 2.09770 -0.00000 -0.00001 -0.00001 -0.00002 2.09768 A28 2.12479 0.00000 0.00001 0.00000 0.00001 2.12480 A29 2.05953 0.00000 0.00000 0.00001 0.00001 2.05954 A30 2.07730 0.00000 0.00001 -0.00001 0.00000 2.07731 A31 2.13400 -0.00001 -0.00003 0.00000 -0.00003 2.13397 A32 2.07051 0.00001 0.00002 0.00001 0.00003 2.07054 A33 2.06393 0.00000 0.00001 -0.00000 0.00001 2.06394 A34 2.08806 0.00000 0.00001 -0.00001 -0.00000 2.08806 A35 2.12995 -0.00000 -0.00002 0.00001 -0.00001 2.12994 A36 2.06343 -0.00000 -0.00001 0.00000 -0.00001 2.06342 A37 2.07034 -0.00000 -0.00000 0.00000 0.00000 2.07034 A38 2.14797 0.00000 0.00001 -0.00001 0.00001 2.14798 A39 2.09575 0.00000 0.00003 -0.00001 0.00002 2.09576 A40 2.05275 -0.00000 0.00001 0.00000 0.00001 2.05276 A41 2.09261 -0.00000 0.00000 -0.00000 0.00000 2.09261 A42 2.13705 0.00000 -0.00002 0.00000 -0.00001 2.13704 A43 2.23832 -0.00000 -0.00001 -0.00001 -0.00001 2.23831 A44 2.03625 -0.00000 -0.00001 0.00000 -0.00000 2.03625 A45 2.00861 0.00000 0.00002 0.00000 0.00002 2.00862 A46 1.96085 -0.00000 -0.00000 -0.00000 -0.00000 1.96085 A47 2.19311 -0.00000 -0.00000 -0.00000 -0.00000 2.19311 A48 2.12822 0.00000 -0.00000 0.00001 0.00000 2.12823 A49 1.95158 0.00000 0.00000 -0.00000 -0.00000 1.95158 A50 2.09891 -0.00000 -0.00001 -0.00000 -0.00001 2.09890 A51 2.23267 -0.00000 0.00001 0.00000 0.00001 2.23268 A52 1.99734 0.00000 0.00001 -0.00000 0.00001 1.99735 A53 2.09715 0.00000 -0.00001 0.00000 -0.00001 2.09714 A54 2.18866 -0.00000 0.00000 0.00000 0.00000 2.18866 A55 2.12278 0.00000 0.00002 -0.00000 0.00001 2.12279 A56 2.08386 -0.00000 -0.00001 0.00000 -0.00001 2.08386 A57 2.07654 -0.00000 -0.00001 -0.00000 -0.00001 2.07654 A58 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A59 2.10703 0.00000 0.00001 0.00000 0.00001 2.10704 A60 2.06890 -0.00000 -0.00001 -0.00000 -0.00001 2.06889 A61 2.09119 -0.00000 -0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09318 0.00000 -0.00000 0.00000 0.00000 2.09318 A64 2.09286 0.00000 -0.00000 0.00000 -0.00000 2.09285 A65 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A66 2.09612 0.00000 0.00001 -0.00000 0.00001 2.09613 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 -0.00000 0.00000 2.09261 A69 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A70 2.10741 0.00000 0.00001 -0.00000 0.00000 2.10742 A71 2.07907 -0.00000 -0.00001 0.00000 -0.00001 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 0.00000 2.09670 A73 3.14123 -0.00000 -0.00003 0.00001 -0.00001 3.14121 A74 3.14143 0.00000 0.00011 -0.00008 0.00002 3.14145 D1 -0.00612 -0.00000 0.00023 -0.00021 0.00003 -0.00609 D2 3.08805 -0.00000 0.00014 -0.00014 0.00000 3.08805 D3 0.00053 0.00000 -0.00023 0.00021 -0.00002 0.00052 D4 3.13581 0.00000 -0.00001 0.00009 0.00008 3.13589 D5 -2.91070 -0.00000 -0.00009 -0.00012 -0.00021 -2.91091 D6 -0.81259 -0.00000 -0.00010 -0.00011 -0.00021 -0.81280 D7 1.27712 -0.00000 -0.00013 -0.00012 -0.00025 1.27687 D8 0.00238 0.00000 -0.00027 0.00029 0.00002 0.00239 D9 3.13679 0.00000 0.00003 -0.00001 0.00003 3.13682 D10 -0.00424 -0.00000 0.00012 -0.00017 -0.00005 -0.00429 D11 3.13665 -0.00000 0.00010 -0.00009 0.00001 3.13666 D12 -0.00307 -0.00000 -0.00021 0.00015 -0.00006 -0.00313 D13 -3.12038 -0.00000 -0.00018 0.00011 -0.00007 -3.12045 D14 0.00041 -0.00000 0.00030 -0.00028 0.00003 0.00044 D15 -3.13413 0.00000 0.00001 0.00001 0.00002 -3.13411 D16 0.00486 0.00000 0.00006 0.00001 0.00007 0.00493 D17 -3.13607 -0.00000 0.00007 -0.00006 0.00001 -3.13606 D18 3.11949 0.00000 0.00002 0.00006 0.00008 3.11957 D19 -0.02144 0.00000 0.00003 -0.00001 0.00002 -0.02142 D20 1.79259 0.00000 -0.00003 0.00004 0.00002 1.79261 D21 -0.32336 0.00000 -0.00002 0.00004 0.00001 -0.32334 D22 -2.39801 0.00000 -0.00004 0.00004 0.00000 -2.39801 D23 -1.31935 0.00000 0.00002 -0.00001 0.00001 -1.31934 D24 2.84789 0.00000 0.00002 -0.00002 0.00000 2.84789 D25 0.77323 0.00000 0.00000 -0.00001 -0.00001 0.77323 D26 0.01025 0.00000 -0.00017 0.00015 -0.00003 0.01022 D27 -3.08594 0.00000 -0.00008 0.00008 -0.00000 -3.08594 D28 -0.01006 -0.00000 -0.00000 0.00002 0.00002 -0.01005 D29 3.14028 -0.00000 0.00004 -0.00005 -0.00001 3.14026 D30 1.12745 0.00000 -0.00001 0.00001 0.00000 1.12745 D31 -0.98124 0.00000 0.00001 0.00001 0.00001 -0.98123 D32 -3.04426 -0.00000 -0.00000 0.00002 0.00002 -3.04424 D33 -3.06337 0.00000 -0.00000 0.00002 0.00001 -3.06336 D34 1.11112 0.00000 0.00001 0.00001 0.00002 1.11114 D35 -0.95190 -0.00000 0.00000 0.00003 0.00003 -0.95187 D36 -0.97794 -0.00000 -0.00002 0.00002 0.00000 -0.97794 D37 -3.08663 -0.00000 -0.00000 0.00001 0.00001 -3.08662 D38 1.13354 -0.00000 -0.00001 0.00003 0.00002 1.13355 D39 -0.04165 0.00000 -0.00001 0.00006 0.00005 -0.04160 D40 -3.13030 -0.00000 0.00005 0.00001 0.00006 -3.13024 D41 1.99487 -0.00000 -0.00004 0.00008 0.00004 1.99491 D42 -1.09378 -0.00000 0.00002 0.00003 0.00005 -1.09374 D43 -2.18467 0.00000 0.00000 0.00007 0.00007 -2.18460 D44 1.00987 0.00000 0.00006 0.00002 0.00008 1.00995 D45 0.12254 0.00000 0.00005 0.00000 0.00006 0.12260 D46 -3.01623 0.00000 0.00005 0.00002 0.00007 -3.01616 D47 -1.91393 0.00000 0.00006 -0.00002 0.00004 -1.91389 D48 1.23048 0.00000 0.00006 -0.00001 0.00006 1.23054 D49 2.26293 0.00000 0.00004 -0.00001 0.00003 2.26296 D50 -0.87584 0.00000 0.00004 0.00001 0.00005 -0.87579 D51 -3.11044 0.00000 0.00005 -0.00001 0.00003 -3.11041 D52 -0.02595 0.00000 0.00005 -0.00002 0.00003 -0.02592 D53 -0.01984 0.00000 -0.00001 0.00004 0.00002 -0.01981 D54 3.06465 0.00000 -0.00001 0.00003 0.00002 3.06467 D55 0.05339 -0.00000 0.00003 -0.00009 -0.00006 0.05333 D56 -3.13062 -0.00000 -0.00011 0.00005 -0.00005 -3.13068 D57 -3.03638 -0.00000 0.00009 -0.00014 -0.00005 -3.03643 D58 0.06280 -0.00000 -0.00005 0.00000 -0.00004 0.06275 D59 -3.13866 0.00000 -0.00001 0.00002 0.00002 -3.13864 D60 -0.05095 -0.00000 0.00003 -0.00004 -0.00000 -0.05096 D61 0.05795 -0.00000 -0.00000 0.00003 0.00002 0.05797 D62 -3.13754 -0.00000 0.00004 -0.00003 0.00000 -3.13753 D63 -3.11637 -0.00000 0.00004 -0.00006 -0.00002 -3.11639 D64 0.08110 -0.00000 -0.00001 -0.00002 -0.00003 0.08107 D65 0.07984 -0.00000 0.00001 -0.00000 0.00000 0.07984 D66 -3.00588 -0.00000 -0.00005 0.00004 -0.00000 -3.00588 D67 -0.03684 0.00000 -0.00006 0.00004 -0.00002 -0.03686 D68 3.04622 -0.00000 -0.00001 -0.00000 -0.00001 3.04621 D69 3.06414 0.00000 -0.00005 0.00010 0.00005 3.06420 D70 -0.03409 0.00000 0.00009 -0.00004 0.00004 -0.03404 D71 0.06698 -0.00000 0.00013 -0.00003 0.00009 0.06707 D72 -3.12630 -0.00000 0.00002 0.00004 0.00007 -3.12624 D73 -3.07740 -0.00000 0.00013 -0.00005 0.00008 -3.07732 D74 0.01251 -0.00000 0.00002 0.00003 0.00005 0.01256 D75 0.00523 -0.00000 0.00019 -0.00018 0.00000 0.00523 D76 3.13755 0.00000 0.00014 -0.00011 0.00003 3.13758 D77 -3.12945 -0.00000 -0.00005 -0.00005 -0.00010 -3.12955 D78 0.00287 -0.00000 -0.00010 0.00003 -0.00007 0.00280 D79 -3.09004 -0.00000 -0.00070 -0.00014 -0.00084 -3.09088 D80 0.05163 -0.00000 -0.00068 -0.00014 -0.00082 0.05081 D81 0.06132 -0.00000 -0.00065 -0.00022 -0.00087 0.06045 D82 -3.08019 -0.00000 -0.00064 -0.00022 -0.00085 -3.08105 D83 -3.13932 -0.00000 -0.00001 -0.00000 -0.00001 -3.13934 D84 0.00675 -0.00000 -0.00006 -0.00002 -0.00008 0.00667 D85 0.00219 -0.00000 -0.00003 -0.00000 -0.00003 0.00216 D86 -3.13492 -0.00000 -0.00008 -0.00002 -0.00009 -3.13502 D87 3.13952 0.00000 0.00001 0.00000 0.00001 3.13953 D88 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D89 -0.00199 0.00000 0.00002 0.00000 0.00003 -0.00196 D90 3.14066 0.00000 0.00002 0.00000 0.00002 3.14068 D91 -0.00079 0.00000 0.00001 0.00000 0.00001 -0.00077 D92 -3.14084 -0.00000 -0.00001 -0.00000 -0.00001 -3.14085 D93 3.13642 0.00000 0.00006 0.00001 0.00007 3.13650 D94 -0.00363 0.00000 0.00004 0.00001 0.00005 -0.00358 D95 -0.00084 0.00000 0.00001 0.00000 0.00001 -0.00083 D96 3.14130 0.00000 -0.00001 0.00001 -0.00000 3.14130 D97 3.13922 0.00000 0.00003 0.00000 0.00003 3.13925 D98 -0.00183 0.00000 0.00001 0.00001 0.00002 -0.00180 D99 0.00103 -0.00000 -0.00001 -0.00000 -0.00001 0.00102 D100 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D101 -3.14111 -0.00000 0.00001 -0.00001 -0.00000 -3.14111 D102 -0.00004 0.00000 0.00001 -0.00000 0.00001 -0.00004 D103 0.00040 0.00000 -0.00001 -0.00000 -0.00001 0.00039 D104 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D105 -3.14066 -0.00000 -0.00001 -0.00000 -0.00002 -3.14068 D106 -0.00014 -0.00000 -0.00001 -0.00000 -0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002888 0.000006 NO RMS Displacement 0.000465 0.000004 NO Predicted change in Energy=-6.042277D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177106 5.329216 7.730027 2 9 0 -0.352750 7.443552 1.383078 3 9 0 2.911949 10.177802 4.807744 4 8 0 2.682741 5.922008 5.015287 5 1 0 1.733497 5.730516 4.977381 6 7 0 5.247653 6.055118 1.650773 7 7 0 4.961805 8.133966 2.519601 8 7 0 4.760617 7.181590 3.474829 9 7 0 1.861145 7.715412 8.756010 10 7 0 -0.062515 9.163167 15.993403 11 6 0 5.249591 7.405614 1.452090 12 6 0 4.932786 5.954458 2.932581 13 6 0 4.388593 7.547330 4.826964 14 6 0 2.873146 7.325284 5.117601 15 6 0 1.983676 8.111683 4.084995 16 6 0 1.174421 7.414758 3.177442 17 6 0 0.426985 8.132884 2.250920 18 6 0 0.410826 9.532149 2.234590 19 6 0 1.241136 10.206616 3.112693 20 6 0 2.017907 9.507141 3.996990 21 6 0 2.518661 7.838081 6.465004 22 6 0 2.178883 7.114507 7.595222 23 6 0 1.752681 5.487994 9.367331 24 6 0 1.629540 6.834981 9.746480 25 6 0 1.268381 7.314061 11.094999 26 6 0 1.078726 6.424960 12.166641 27 6 0 0.736504 6.895829 13.427522 28 6 0 0.578041 8.275887 13.638621 29 6 0 0.767275 9.174109 12.574072 30 6 0 1.108956 8.693041 11.317703 31 6 0 0.224636 8.765748 14.937987 32 1 0 5.474804 7.863467 0.498653 33 1 0 4.818954 5.044076 3.501829 34 1 0 1.149612 6.333222 3.137583 35 1 0 -0.289734 10.038021 1.571955 36 1 0 2.520271 8.914632 6.591785 37 1 0 1.605802 4.609605 9.979457 38 1 0 1.200358 5.356664 12.028156 39 1 0 0.592770 6.203004 14.248805 40 1 0 0.645394 10.239005 12.737326 41 1 0 1.255424 9.380556 10.493509 42 1 0 4.640678 8.596166 4.962766 43 1 0 4.958069 6.938119 5.532590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152227 0.000000 3 F 5.708635 5.464679 0.000000 4 O 2.824338 4.972146 4.267012 0.000000 5 H 2.816894 4.495101 4.603898 0.969107 0.000000 6 N 6.849272 5.776151 5.693725 4.232782 4.849843 7 N 6.539856 5.478398 3.689821 4.039225 4.715848 8 N 5.311547 5.530874 3.764508 2.876999 3.677870 9 N 2.616563 7.702945 4.770362 4.228987 4.270145 10 N 9.380750 14.714038 11.618773 11.771176 11.677392 11 C 7.291371 5.602894 4.940649 4.635318 5.253241 12 C 5.567782 5.705721 5.043477 3.066174 3.803526 13 C 4.270653 5.861011 3.016659 2.363698 3.220709 14 C 3.360584 4.936300 2.869560 1.419826 1.965132 15 C 4.589749 3.633956 2.377584 2.479679 2.555170 16 C 5.106946 2.356443 3.648465 2.807313 2.527651 17 C 6.398757 1.355107 4.110241 4.197396 3.861598 18 C 7.140324 2.381251 3.646040 5.091855 4.870808 19 C 6.781212 3.628576 2.380261 4.904686 4.873904 20 C 5.604995 4.087903 1.380732 3.785777 3.912154 21 C 2.830432 5.850352 2.894042 2.408306 2.696541 22 C 1.790374 6.716262 4.206091 2.886519 2.994477 23 C 1.698856 8.485597 6.642893 4.471428 4.396686 24 C 2.575508 8.616631 6.100011 4.932236 4.896423 25 C 4.011038 9.847144 7.101542 6.395399 6.336340 26 C 4.700068 10.925745 8.461554 7.346271 7.252341 27 C 6.082027 12.105995 9.476522 8.689181 8.588180 28 C 6.793479 12.318989 9.329994 9.183267 9.101157 29 C 6.343153 11.379263 8.119290 8.448693 8.396525 30 C 5.032662 10.119021 6.916275 7.062286 7.026115 31 C 8.220497 13.631476 10.575319 10.610802 10.521548 32 H 8.342063 5.909223 5.522014 5.653747 6.213361 33 H 4.993829 6.082197 5.630029 2.761291 3.488337 34 H 4.811893 2.562853 4.547094 2.458729 2.022135 35 H 8.135109 2.602098 4.554190 6.134631 5.851921 36 H 3.777375 6.127720 2.220768 3.386376 3.655668 37 H 2.429848 9.260935 7.710865 5.246445 5.127720 38 H 4.407800 10.958327 8.849139 7.190091 7.080779 39 H 6.765212 12.959934 10.502915 9.471262 9.353278 40 H 7.178107 11.735834 8.247380 9.078389 9.040309 41 H 4.989959 9.451887 5.975583 6.633982 6.631668 42 H 4.939624 6.251161 2.348214 3.314724 4.082139 43 H 3.892436 6.758603 3.899687 2.545035 3.487753 6 7 8 9 10 6 N 0.000000 7 N 2.271163 0.000000 8 N 2.198483 1.363803 0.000000 9 N 8.044216 6.977254 6.048369 0.000000 10 N 15.606694 14.416879 13.561119 7.627341 0.000000 11 C 1.365034 1.323970 2.093025 8.057592 15.580669 12 C 1.323746 2.218479 1.352601 6.815297 14.346914 13 C 3.612876 2.448804 1.449288 4.674788 12.129001 14 C 4.389818 3.430170 2.506371 3.796625 11.413982 15 C 4.561628 3.364552 2.991451 4.689395 12.128590 16 C 4.557473 3.910791 3.606051 5.628712 12.993683 17 C 5.283571 4.542772 4.602530 6.674376 13.789740 18 C 5.985440 4.769440 5.097451 6.923357 13.771897 19 C 5.951834 4.300118 4.654962 6.199800 12.988494 20 C 5.277543 3.568588 3.633634 5.087547 12.180329 21 C 5.814050 4.650022 3.794534 2.386647 9.960357 22 C 6.773192 5.877575 4.862868 1.345166 8.930303 23 C 8.490096 8.011932 6.829167 2.312329 7.791448 24 C 8.901652 8.063445 7.018361 1.345300 6.878048 25 C 10.325355 9.372891 8.383332 2.446083 5.402299 26 C 11.318137 10.538710 9.469763 3.729592 4.841933 27 C 12.639188 11.763031 10.739238 4.874378 3.516106 28 C 13.055481 11.952830 11.045093 5.079407 2.596647 29 C 12.211485 10.943874 10.134749 4.231069 3.518593 30 C 10.841448 9.620999 8.782357 2.843206 4.843091 31 C 14.461268 13.306248 12.429347 6.480603 1.163744 32 H 2.156178 2.102514 3.135704 9.014676 16.505708 33 H 2.152301 3.245397 2.138481 6.594777 14.029793 34 H 4.368282 4.261149 3.724623 5.829532 13.219302 35 H 6.821465 5.665873 6.106240 7.850569 14.449746 36 H 6.326851 4.811779 4.211651 2.560555 9.753100 37 H 9.204323 8.906926 7.673209 3.347844 7.725656 38 H 11.160579 10.595967 9.442732 4.087453 5.639814 39 H 13.431315 12.664569 11.593409 5.836690 3.497940 40 H 12.712095 11.290018 10.586628 4.868003 3.501514 41 H 10.256238 8.881130 8.147620 2.481634 5.659775 42 H 4.218370 2.507152 2.056542 4.784374 12.004852 43 H 3.991497 3.241630 2.081500 4.537131 11.814640 11 12 13 14 15 11 C 0.000000 12 C 2.097158 0.000000 13 C 3.485854 2.534182 0.000000 14 C 4.369201 3.300848 1.558959 0.000000 15 C 4.254048 3.831309 2.579271 1.573486 0.000000 16 C 4.425374 4.039523 3.615163 2.580289 1.401517 17 C 4.942123 5.050985 4.761640 3.854061 2.405736 18 C 5.343043 5.808200 5.146119 4.386916 2.813464 19 C 5.164390 5.633965 4.462848 3.871070 2.426001 20 C 4.619168 4.717101 3.185886 2.597635 1.398650 21 C 5.724885 4.674832 2.502870 1.484626 2.454691 22 C 6.874014 5.538043 3.568390 2.581673 3.654335 23 C 8.863221 7.192821 5.639488 4.763536 5.902557 24 C 9.067927 7.623384 5.685196 4.818036 5.814447 25 C 10.432838 9.049943 7.005598 6.189078 7.091404 26 C 11.539472 10.017137 8.129317 7.329358 8.305238 27 C 12.807763 11.341903 9.366526 8.590952 9.503502 28 C 13.080225 11.788644 9.627897 8.875749 9.657874 29 C 12.120941 10.985263 8.705058 7.965664 8.641343 30 C 10.776486 9.614146 7.361954 6.589719 7.308569 31 C 14.455779 13.198478 11.002539 10.272756 11.014057 32 H 1.081385 3.140398 4.473709 5.328503 5.011131 33 H 3.156539 1.079721 2.864869 3.405995 4.217713 34 H 4.560783 3.807610 3.849554 2.806284 2.180865 35 H 6.134171 6.767681 6.219756 5.471230 3.898017 36 H 6.011888 5.288917 2.911140 2.196308 2.686384 37 H 9.685600 7.907965 6.551514 5.711279 6.866732 38 H 11.508590 9.849765 8.174413 7.377632 8.443786 39 H 13.670704 12.122477 10.246295 9.478317 10.434592 40 H 12.513324 11.527017 9.155899 8.456527 9.009957 41 H 10.079734 9.079030 6.729577 5.978424 6.573389 42 H 3.756732 3.344488 1.087219 2.182495 2.839871 43 H 4.117525 2.779977 1.092405 2.160790 3.509957 16 17 18 19 20 16 C 0.000000 17 C 1.390255 0.000000 18 C 2.440367 1.399453 0.000000 19 C 2.793405 2.388694 1.383975 0.000000 20 C 2.400248 2.732833 2.385244 1.369167 0.000000 21 C 3.576904 4.713865 5.020880 4.298838 3.021193 22 C 4.540471 5.715576 6.140635 5.525719 4.324106 23 C 6.508574 7.706895 8.308535 7.851596 6.713006 24 C 6.610260 7.701566 8.073938 7.451570 6.352000 25 C 7.918755 8.921668 9.173994 8.490278 7.466802 26 C 9.044035 10.082822 10.428152 9.813321 8.782090 27 C 10.272546 11.249113 11.503824 10.844890 9.868935 28 C 10.513490 11.389601 11.474235 10.722059 9.825999 29 C 9.568581 10.381109 10.351818 9.529339 8.674176 30 C 8.240276 9.109634 9.148466 8.344493 7.421711 31 C 11.875929 12.704453 12.727857 11.956042 11.111746 32 H 5.086309 5.350093 5.607303 5.499772 5.185572 33 H 4.359815 5.513158 6.417187 6.293173 5.292448 34 H 1.082555 2.132404 3.405046 3.874555 3.400923 35 H 3.406295 2.145746 1.088933 2.178500 3.389371 36 H 3.964678 4.882221 4.880188 3.925492 2.708579 37 H 7.370372 8.575161 9.254316 8.866338 7.742454 38 H 9.086890 10.193128 10.675766 10.149343 9.077140 39 H 11.152656 12.153237 12.468266 11.851677 10.864992 40 H 9.982366 10.698045 10.529109 9.643107 8.877663 41 H 7.575999 8.377546 8.303377 7.426912 6.542337 42 H 4.074070 5.032291 5.119635 4.192041 2.939648 43 H 4.482176 5.720799 6.187343 5.509497 4.195533 21 22 23 24 25 21 C 0.000000 22 C 1.384342 0.000000 23 C 3.812235 2.442859 0.000000 24 C 3.544691 2.237817 1.404739 0.000000 25 C 4.824381 3.621778 2.560059 1.475960 0.000000 26 C 6.048057 4.752230 3.027913 2.515689 1.405306 27 C 7.248488 6.011988 4.415854 3.788309 2.428677 28 C 7.444358 6.358786 5.234123 4.281427 2.805653 29 C 6.494077 5.569878 4.984140 3.769654 2.428691 30 C 5.125126 4.182509 3.806660 2.488400 1.405916 31 C 8.826923 7.775723 6.641596 5.714311 4.238555 32 H 6.658586 7.860364 9.907094 10.068076 11.413956 33 H 4.677416 5.292686 6.633491 7.237084 8.684218 34 H 3.900080 4.641158 6.315684 6.645270 8.018518 35 H 6.055472 7.135878 9.254301 8.986987 10.026766 36 H 1.083992 2.088991 4.476013 3.882068 4.940445 37 H 4.858780 3.505357 1.080666 2.237664 2.944889 38 H 6.232497 4.868103 2.720716 2.752392 2.169519 39 H 8.183525 6.900489 5.068078 4.663176 3.411361 40 H 6.972488 6.209292 5.929170 4.636926 3.411839 41 H 4.494870 3.793129 4.082595 2.679173 2.152292 42 H 2.708204 3.896867 6.115672 5.920528 7.114806 43 H 2.762253 3.465464 5.204096 5.370905 6.685472 26 27 28 29 30 26 C 0.000000 27 C 1.388759 0.000000 28 C 2.417300 1.405074 0.000000 29 C 2.796573 2.433080 1.405659 0.000000 30 C 2.421941 2.796431 2.417136 1.388032 0.000000 31 C 3.726810 2.457663 1.432903 2.459534 3.727434 32 H 12.551365 13.803748 14.028796 13.026678 11.696182 33 H 9.538088 10.891041 11.453580 10.760059 9.389725 34 H 9.029803 10.313584 10.694505 9.862258 8.513799 35 H 11.277157 12.307761 12.225488 11.086487 9.937047 36 H 6.273399 7.347427 7.337448 6.239237 4.937126 37 H 2.890865 4.227488 5.280852 5.316940 4.325761 38 H 1.084080 2.131294 3.391569 3.880524 3.412405 39 H 2.149610 1.084053 2.160875 3.415061 3.880475 40 H 3.880772 3.414893 2.161181 1.084210 2.149470 41 H 3.400903 3.879636 3.401598 2.147010 1.083248 42 H 8.324509 9.475538 9.585304 8.559746 7.271016 43 H 7.702161 8.952841 9.310318 8.493815 7.166796 31 32 33 34 35 31 C 0.000000 32 H 15.390670 0.000000 33 H 12.874172 4.171112 0.000000 34 H 12.083968 5.292720 3.906232 0.000000 35 H 13.436296 6.253843 7.400176 4.271820 0.000000 36 H 8.657435 6.852771 5.460127 4.524809 5.861469 37 H 6.615751 10.744414 7.243809 7.070374 10.185619 38 H 4.587047 12.549278 9.267696 8.944189 11.552818 39 H 2.679207 14.685301 11.606086 11.125928 13.273608 40 H 2.681498 13.369798 11.388604 10.376148 11.206265 41 H 4.603683 10.954537 8.965902 7.962857 9.078210 42 H 10.910326 4.600100 3.844927 4.543099 6.155121 43 H 10.686773 5.144298 2.780421 4.539416 7.268800 36 37 38 39 40 36 H 0.000000 37 H 5.553902 0.000000 38 H 6.629889 2.218029 0.000000 39 H 8.348541 4.668243 2.452904 0.000000 40 H 6.560244 6.341795 4.964691 4.310062 0.000000 41 H 4.127999 4.811340 4.306957 4.963687 2.478666 42 H 2.692815 7.090157 8.499994 10.408809 8.894099 43 H 3.312305 6.036083 7.669014 9.775921 9.022375 41 42 43 41 H 0.000000 42 H 6.531794 0.000000 43 H 6.654758 1.781728 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098742 0.0578003 0.0546340 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4713928629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000732 -0.000387 0.000203 Rot= 1.000000 0.000006 -0.000002 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1800 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1722 224. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634085 A.U. after 7 cycles NFock= 7 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 -0.000004502 -0.000004179 0.000002307 2 9 -0.000000667 0.000000576 0.000001082 3 9 0.000007265 0.000003886 0.000008853 4 8 -0.000006822 -0.000007997 -0.000004757 5 1 0.000005098 0.000001494 0.000002551 6 7 -0.000003095 -0.000000140 0.000002309 7 7 0.000008703 -0.000003579 -0.000001223 8 7 -0.000009526 -0.000000691 0.000004156 9 7 -0.000000727 -0.000004687 -0.000000785 10 7 -0.000000068 0.000000854 0.000003130 11 6 -0.000003042 0.000005204 -0.000005821 12 6 0.000006429 -0.000002718 -0.000004334 13 6 0.000001406 -0.000004228 0.000000554 14 6 -0.000005522 0.000015699 -0.000004877 15 6 0.000007571 -0.000008817 0.000003836 16 6 -0.000000823 0.000004754 -0.000002726 17 6 -0.000001555 -0.000002723 -0.000002972 18 6 -0.000001576 0.000003257 0.000000287 19 6 0.000006067 0.000000205 0.000007304 20 6 -0.000014009 -0.000002592 -0.000014194 21 6 -0.000001817 -0.000002404 0.000005651 22 6 0.000005801 0.000008697 -0.000003661 23 6 0.000004198 -0.000000476 -0.000000209 24 6 -0.000002067 0.000001322 -0.000000460 25 6 -0.000000466 -0.000001664 0.000002704 26 6 0.000000842 -0.000002181 -0.000002351 27 6 -0.000000116 -0.000001177 0.000003956 28 6 -0.000000274 -0.000000036 0.000002186 29 6 0.000000861 0.000002217 -0.000001018 30 6 0.000001905 0.000000462 0.000000886 31 6 0.000003854 -0.000003353 -0.000004386 32 1 -0.000001130 0.000000068 -0.000000147 33 1 -0.000001234 0.000002376 0.000000515 34 1 -0.000000050 0.000001470 0.000004517 35 1 -0.000000258 -0.000000643 0.000000273 36 1 -0.000001757 0.000000008 -0.000002335 37 1 0.000000509 0.000000496 -0.000000749 38 1 -0.000000468 0.000001722 0.000001018 39 1 0.000000817 0.000000320 -0.000000979 40 1 0.000001338 -0.000001509 0.000000074 41 1 0.000000523 -0.000000568 0.000000691 42 1 -0.000000599 -0.000001205 -0.000001067 43 1 -0.000001015 0.000002478 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015699 RMS 0.000004056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011606 RMS 0.000001941 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.85D-09 DEPred=-6.04D-09 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.79D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00237 0.00524 0.00900 0.01089 Eigenvalues --- 0.01240 0.01463 0.01499 0.01618 0.01733 Eigenvalues --- 0.01751 0.01763 0.01948 0.02014 0.02018 Eigenvalues --- 0.02030 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02130 0.02148 0.02159 0.02165 0.02213 Eigenvalues --- 0.02246 0.02301 0.02328 0.02416 0.02448 Eigenvalues --- 0.02462 0.02950 0.03700 0.04355 0.04957 Eigenvalues --- 0.05514 0.06416 0.06566 0.07195 0.07943 Eigenvalues --- 0.07994 0.08195 0.09510 0.12656 0.13410 Eigenvalues --- 0.15721 0.15850 0.15977 0.15983 0.15999 Eigenvalues --- 0.16003 0.16006 0.16011 0.16043 0.16103 Eigenvalues --- 0.16521 0.17720 0.20249 0.21691 0.22047 Eigenvalues --- 0.22944 0.23091 0.23427 0.23680 0.23828 Eigenvalues --- 0.23892 0.24058 0.24362 0.24864 0.24951 Eigenvalues --- 0.25040 0.25073 0.25328 0.25775 0.25815 Eigenvalues --- 0.26620 0.28496 0.31262 0.32846 0.33854 Eigenvalues --- 0.34405 0.34832 0.35007 0.35099 0.35323 Eigenvalues --- 0.35379 0.35396 0.35525 0.35570 0.35703 Eigenvalues --- 0.35901 0.35986 0.36362 0.37740 0.38569 Eigenvalues --- 0.39262 0.40110 0.40794 0.41227 0.41913 Eigenvalues --- 0.42913 0.43812 0.44250 0.44667 0.45119 Eigenvalues --- 0.45355 0.45908 0.46095 0.46264 0.48001 Eigenvalues --- 0.48455 0.50075 0.50564 0.50841 0.51269 Eigenvalues --- 0.52579 0.53604 0.54168 0.54925 0.55631 Eigenvalues --- 0.59009 0.64787 1.25849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.43340928D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.93538 -1.93538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00093865 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38332 0.00000 0.00004 -0.00001 0.00003 3.38334 R2 3.21037 -0.00000 0.00004 -0.00002 0.00002 3.21039 R3 2.56078 -0.00000 -0.00002 0.00001 -0.00001 2.56077 R4 2.60920 0.00001 0.00004 0.00000 0.00004 2.60925 R5 1.83135 -0.00001 -0.00002 0.00000 -0.00001 1.83133 R6 2.68308 0.00001 -0.00000 0.00000 0.00000 2.68308 R7 2.57954 0.00000 -0.00000 0.00000 0.00000 2.57954 R8 2.50152 0.00000 -0.00002 0.00001 -0.00001 2.50151 R9 2.57721 0.00000 -0.00000 0.00000 0.00000 2.57722 R10 2.50194 -0.00000 0.00000 -0.00000 0.00000 2.50194 R11 2.55604 0.00000 0.00002 -0.00001 0.00001 2.55606 R12 2.73876 0.00000 -0.00003 0.00002 -0.00001 2.73875 R13 2.54200 0.00000 -0.00002 0.00001 -0.00001 2.54198 R14 2.54225 0.00000 0.00000 0.00000 0.00001 2.54225 R15 2.19916 0.00000 0.00001 -0.00000 0.00000 2.19916 R16 2.04352 -0.00000 -0.00001 0.00000 -0.00000 2.04352 R17 2.04038 -0.00000 -0.00001 0.00000 -0.00000 2.04037 R18 2.94601 0.00000 -0.00002 0.00001 -0.00001 2.94600 R19 2.05455 -0.00000 -0.00001 0.00000 -0.00001 2.05454 R20 2.06435 -0.00000 -0.00001 0.00000 -0.00001 2.06434 R21 2.97346 -0.00001 0.00007 -0.00004 0.00002 2.97348 R22 2.80554 0.00000 0.00001 -0.00000 0.00001 2.80555 R23 2.64848 -0.00000 -0.00001 0.00000 -0.00001 2.64848 R24 2.64306 -0.00000 -0.00001 0.00000 -0.00001 2.64306 R25 2.62720 0.00000 -0.00000 0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00001 0.00000 -0.00001 2.04573 R27 2.64458 0.00000 0.00004 -0.00001 0.00002 2.64460 R28 2.61533 0.00000 -0.00001 0.00001 -0.00000 2.61533 R29 2.05779 -0.00000 -0.00001 0.00000 -0.00000 2.05778 R30 2.58735 -0.00001 -0.00003 0.00001 -0.00002 2.58733 R31 2.61603 -0.00000 0.00000 0.00000 0.00000 2.61603 R32 2.04845 -0.00000 -0.00001 0.00000 -0.00001 2.04844 R33 2.65457 -0.00000 -0.00003 0.00002 -0.00001 2.65456 R34 2.04216 -0.00000 -0.00001 0.00000 -0.00000 2.04216 R35 2.78916 0.00000 0.00003 -0.00001 0.00002 2.78918 R36 2.65564 0.00000 -0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00001 -0.00001 0.00001 2.65681 R38 2.62438 0.00000 -0.00001 0.00001 -0.00000 2.62437 R39 2.04861 -0.00000 -0.00001 0.00000 -0.00001 2.04860 R40 2.65520 -0.00000 0.00001 -0.00001 0.00000 2.65521 R41 2.04856 -0.00000 -0.00001 0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00001 -0.00000 0.00000 2.65631 R43 2.70779 -0.00000 -0.00002 0.00001 -0.00002 2.70778 R44 2.62300 -0.00000 -0.00001 0.00000 -0.00001 2.62299 R45 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 -0.00001 0.00000 -0.00001 2.04704 A1 1.55041 0.00000 -0.00001 0.00001 -0.00000 1.55041 A2 1.90654 -0.00000 0.00003 -0.00002 0.00002 1.90655 A3 1.78903 0.00000 0.00001 0.00000 0.00001 1.78904 A4 1.78507 0.00000 0.00000 0.00001 0.00001 1.78508 A5 1.91132 -0.00000 -0.00001 -0.00000 -0.00001 1.91130 A6 2.11192 0.00000 -0.00002 0.00001 -0.00001 2.11192 A7 2.25964 0.00000 0.00003 -0.00001 0.00002 2.25966 A8 1.96453 0.00000 0.00000 0.00001 0.00002 1.96455 A9 2.01153 -0.00000 -0.00000 -0.00001 -0.00001 2.01152 A10 2.15018 0.00000 0.00002 -0.00000 0.00002 2.15020 A11 2.12145 0.00000 -0.00002 0.00001 -0.00000 2.12144 A12 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92782 A13 2.21393 0.00000 0.00000 0.00001 0.00001 2.21394 A14 2.14144 -0.00000 -0.00001 -0.00001 -0.00001 2.14143 A15 1.96873 0.00000 -0.00001 0.00002 0.00001 1.96874 A16 1.87598 -0.00000 0.00002 -0.00002 -0.00000 1.87598 A17 1.90507 0.00000 0.00003 -0.00001 0.00002 1.90509 A18 1.91719 -0.00000 -0.00000 -0.00000 -0.00000 1.91719 A19 1.88273 -0.00000 -0.00003 0.00001 -0.00002 1.88271 A20 1.91393 0.00000 0.00000 -0.00001 -0.00001 1.91392 A21 1.83144 -0.00000 -0.00002 -0.00000 -0.00002 1.83142 A22 1.95073 -0.00000 -0.00001 0.00000 -0.00001 1.95072 A23 1.95493 0.00000 0.00001 0.00001 0.00001 1.95495 A24 1.93476 0.00000 0.00001 0.00000 0.00002 1.93477 A25 1.93062 -0.00000 0.00007 -0.00003 0.00005 1.93066 A26 1.86293 0.00000 -0.00006 0.00001 -0.00005 1.86288 A27 2.09768 0.00000 -0.00004 0.00002 -0.00002 2.09766 A28 2.12480 -0.00000 0.00002 -0.00001 0.00001 2.12481 A29 2.05954 -0.00000 0.00002 -0.00001 0.00001 2.05955 A30 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A31 2.13397 -0.00000 -0.00006 0.00002 -0.00005 2.13392 A32 2.07054 0.00000 0.00006 -0.00002 0.00004 2.07058 A33 2.06394 0.00000 0.00001 -0.00001 0.00001 2.06395 A34 2.08806 0.00000 -0.00000 0.00000 0.00000 2.08806 A35 2.12994 -0.00000 -0.00002 0.00000 -0.00001 2.12992 A36 2.06342 0.00000 -0.00001 0.00001 0.00000 2.06343 A37 2.07034 -0.00000 0.00000 -0.00001 -0.00001 2.07033 A38 2.14798 0.00000 0.00001 -0.00001 0.00001 2.14799 A39 2.09576 -0.00000 0.00004 -0.00003 0.00000 2.09577 A40 2.05276 -0.00000 0.00002 -0.00003 -0.00000 2.05276 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13704 0.00000 -0.00002 0.00003 0.00000 2.13704 A43 2.23831 0.00000 -0.00003 0.00003 -0.00000 2.23831 A44 2.03625 -0.00000 -0.00001 -0.00001 -0.00002 2.03623 A45 2.00862 0.00000 0.00003 -0.00002 0.00002 2.00864 A46 1.96085 -0.00000 -0.00000 -0.00001 -0.00001 1.96084 A47 2.19311 0.00000 -0.00001 0.00001 0.00000 2.19311 A48 2.12823 0.00000 0.00001 0.00000 0.00001 2.12824 A49 1.95158 0.00000 -0.00000 0.00000 0.00000 1.95158 A50 2.09890 -0.00000 -0.00002 -0.00000 -0.00003 2.09888 A51 2.23268 -0.00000 0.00003 0.00000 0.00003 2.23271 A52 1.99735 -0.00000 0.00001 -0.00002 -0.00000 1.99734 A53 2.09714 0.00000 -0.00002 0.00001 -0.00001 2.09713 A54 2.18866 -0.00000 0.00001 0.00001 0.00002 2.18868 A55 2.12279 0.00000 0.00003 -0.00000 0.00003 2.12282 A56 2.08386 -0.00000 -0.00002 0.00000 -0.00002 2.08384 A57 2.07654 -0.00000 -0.00001 0.00000 -0.00001 2.07652 A58 2.10725 0.00000 0.00001 -0.00000 0.00001 2.10726 A59 2.10704 0.00000 0.00002 0.00000 0.00002 2.10706 A60 2.06889 -0.00000 -0.00002 -0.00000 -0.00003 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 0.00000 2.09119 A62 2.09881 0.00000 -0.00000 -0.00000 -0.00000 2.09881 A63 2.09318 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 -0.00001 0.00000 -0.00000 2.09285 A65 2.09420 -0.00000 -0.00000 0.00000 -0.00000 2.09420 A66 2.09613 0.00000 0.00001 -0.00000 0.00001 2.09614 A67 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 -0.00000 0.00000 2.09261 A69 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A70 2.10742 0.00000 0.00001 -0.00000 0.00001 2.10743 A71 2.07906 -0.00000 -0.00001 0.00000 -0.00001 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14121 0.00000 -0.00003 0.00002 -0.00001 3.14120 A74 3.14145 -0.00000 0.00004 -0.00003 0.00001 3.14147 D1 -0.00609 -0.00000 0.00005 -0.00003 0.00002 -0.00608 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08805 D3 0.00052 0.00000 -0.00003 0.00004 0.00001 0.00052 D4 3.13589 0.00000 0.00015 0.00001 0.00017 3.13606 D5 -2.91091 -0.00000 -0.00041 0.00013 -0.00027 -2.91118 D6 -0.81280 -0.00000 -0.00041 0.00014 -0.00027 -0.81307 D7 1.27687 -0.00000 -0.00048 0.00016 -0.00032 1.27655 D8 0.00239 0.00000 0.00003 -0.00013 -0.00010 0.00229 D9 3.13682 -0.00000 0.00005 -0.00008 -0.00003 3.13679 D10 -0.00429 0.00000 -0.00010 0.00024 0.00014 -0.00415 D11 3.13666 -0.00000 0.00002 -0.00000 0.00002 3.13668 D12 -0.00313 0.00000 -0.00011 0.00019 0.00008 -0.00306 D13 -3.12045 0.00000 -0.00013 0.00011 -0.00001 -3.12046 D14 0.00044 -0.00000 0.00005 -0.00003 0.00002 0.00046 D15 -3.13411 -0.00000 0.00003 -0.00009 -0.00006 -3.13417 D16 0.00493 -0.00000 0.00014 -0.00029 -0.00015 0.00478 D17 -3.13606 -0.00000 0.00002 -0.00005 -0.00003 -3.13608 D18 3.11957 -0.00000 0.00016 -0.00020 -0.00005 3.11952 D19 -0.02142 0.00000 0.00004 0.00003 0.00007 -0.02134 D20 1.79261 0.00000 0.00003 0.00004 0.00007 1.79268 D21 -0.32334 0.00000 0.00003 0.00004 0.00007 -0.32327 D22 -2.39801 0.00000 0.00001 0.00006 0.00006 -2.39794 D23 -1.31934 -0.00000 0.00001 -0.00005 -0.00004 -1.31938 D24 2.84789 -0.00000 0.00001 -0.00005 -0.00004 2.84785 D25 0.77323 0.00000 -0.00001 -0.00003 -0.00004 0.77318 D26 0.01022 0.00000 -0.00005 0.00001 -0.00004 0.01018 D27 -3.08594 0.00000 -0.00001 -0.00001 -0.00002 -3.08597 D28 -0.01005 0.00000 0.00003 0.00002 0.00005 -0.01000 D29 3.14026 -0.00000 -0.00003 -0.00000 -0.00003 3.14024 D30 1.12745 0.00000 0.00001 -0.00003 -0.00002 1.12743 D31 -0.98123 0.00000 0.00003 -0.00004 -0.00001 -0.98124 D32 -3.04424 0.00000 0.00004 -0.00004 0.00001 -3.04423 D33 -3.06336 0.00000 0.00002 -0.00004 -0.00002 -3.06338 D34 1.11114 0.00000 0.00004 -0.00005 -0.00001 1.11113 D35 -0.95187 -0.00000 0.00006 -0.00005 0.00001 -0.95186 D36 -0.97794 -0.00000 0.00000 -0.00004 -0.00004 -0.97798 D37 -3.08662 -0.00000 0.00002 -0.00005 -0.00003 -3.08665 D38 1.13355 -0.00000 0.00004 -0.00005 -0.00001 1.13354 D39 -0.04160 0.00000 0.00010 -0.00002 0.00008 -0.04152 D40 -3.13024 0.00000 0.00011 -0.00005 0.00007 -3.13018 D41 1.99491 0.00000 0.00007 -0.00002 0.00006 1.99496 D42 -1.09374 -0.00000 0.00009 -0.00004 0.00005 -1.09369 D43 -2.18460 -0.00000 0.00013 -0.00004 0.00009 -2.18450 D44 1.00995 -0.00000 0.00015 -0.00007 0.00008 1.01003 D45 0.12260 0.00000 0.00011 -0.00001 0.00009 0.12269 D46 -3.01616 0.00000 0.00014 -0.00002 0.00012 -3.01604 D47 -1.91389 0.00000 0.00008 -0.00000 0.00008 -1.91381 D48 1.23054 0.00000 0.00011 -0.00001 0.00010 1.23064 D49 2.26296 0.00000 0.00006 0.00000 0.00006 2.26302 D50 -0.87579 0.00000 0.00009 -0.00000 0.00008 -0.87571 D51 -3.11041 0.00000 0.00006 -0.00003 0.00004 -3.11037 D52 -0.02592 0.00000 0.00006 -0.00000 0.00006 -0.02587 D53 -0.01981 0.00000 0.00004 0.00000 0.00005 -0.01977 D54 3.06467 0.00000 0.00004 0.00003 0.00007 3.06474 D55 0.05333 -0.00000 -0.00012 0.00007 -0.00005 0.05328 D56 -3.13068 0.00000 -0.00010 0.00004 -0.00006 -3.13074 D57 -3.03643 -0.00000 -0.00010 0.00004 -0.00006 -3.03649 D58 0.06275 -0.00000 -0.00008 0.00001 -0.00007 0.06268 D59 -3.13864 0.00000 0.00003 -0.00001 0.00003 -3.13861 D60 -0.05096 -0.00000 -0.00001 -0.00000 -0.00001 -0.05097 D61 0.05797 -0.00000 0.00004 -0.00003 0.00001 0.05798 D62 -3.13753 -0.00000 0.00000 -0.00003 -0.00003 -3.13756 D63 -3.11639 -0.00000 -0.00004 -0.00000 -0.00004 -3.11643 D64 0.08107 -0.00000 -0.00005 0.00002 -0.00003 0.08104 D65 0.07984 -0.00000 0.00000 -0.00001 -0.00000 0.07984 D66 -3.00588 0.00000 -0.00001 0.00002 0.00001 -3.00588 D67 -0.03686 0.00000 -0.00004 0.00002 -0.00002 -0.03688 D68 3.04621 -0.00000 -0.00003 -0.00000 -0.00003 3.04618 D69 3.06420 0.00000 0.00010 -0.00006 0.00005 3.06424 D70 -0.03404 -0.00000 0.00008 -0.00002 0.00006 -0.03398 D71 0.06707 -0.00000 0.00018 -0.00005 0.00013 0.06720 D72 -3.12624 -0.00000 0.00013 -0.00002 0.00011 -3.12613 D73 -3.07732 -0.00000 0.00015 -0.00004 0.00011 -3.07721 D74 0.01256 -0.00000 0.00010 -0.00001 0.00008 0.01264 D75 0.00523 -0.00000 0.00001 -0.00004 -0.00004 0.00520 D76 3.13758 -0.00000 0.00007 -0.00002 0.00004 3.13763 D77 -3.12955 -0.00000 -0.00019 -0.00001 -0.00021 -3.12976 D78 0.00280 0.00000 -0.00013 0.00001 -0.00013 0.00267 D79 -3.09088 -0.00000 -0.00163 -0.00005 -0.00168 -3.09256 D80 0.05081 -0.00000 -0.00159 -0.00006 -0.00165 0.04916 D81 0.06045 -0.00000 -0.00169 -0.00008 -0.00176 0.05868 D82 -3.08105 -0.00000 -0.00165 -0.00008 -0.00174 -3.08278 D83 -3.13934 -0.00000 -0.00002 -0.00000 -0.00003 -3.13936 D84 0.00667 -0.00000 -0.00015 -0.00001 -0.00016 0.00652 D85 0.00216 0.00000 -0.00006 0.00000 -0.00006 0.00210 D86 -3.13502 -0.00000 -0.00018 -0.00000 -0.00019 -3.13520 D87 3.13953 0.00000 0.00002 0.00000 0.00002 3.13956 D88 -0.00101 0.00000 0.00001 0.00000 0.00001 -0.00100 D89 -0.00196 -0.00000 0.00005 -0.00000 0.00005 -0.00191 D90 3.14068 -0.00000 0.00004 -0.00000 0.00004 3.14072 D91 -0.00077 -0.00000 0.00002 -0.00000 0.00002 -0.00075 D92 -3.14085 -0.00000 -0.00002 -0.00000 -0.00002 -3.14088 D93 3.13650 0.00000 0.00014 0.00000 0.00015 3.13664 D94 -0.00358 0.00000 0.00010 0.00000 0.00010 -0.00348 D95 -0.00083 0.00000 0.00002 0.00000 0.00002 -0.00081 D96 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D97 3.13925 0.00000 0.00006 -0.00000 0.00006 3.13932 D98 -0.00180 0.00000 0.00004 0.00000 0.00004 -0.00176 D99 0.00102 -0.00000 -0.00002 0.00000 -0.00002 0.00100 D100 -3.14109 0.00000 -0.00001 0.00000 -0.00000 -3.14110 D101 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D102 -0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00002 D103 0.00039 0.00000 -0.00001 -0.00000 -0.00001 0.00038 D104 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D105 -3.14068 -0.00000 -0.00003 -0.00000 -0.00003 -3.14071 D106 -0.00015 -0.00000 -0.00002 -0.00000 -0.00002 -0.00017 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.005811 0.000006 NO RMS Displacement 0.000939 0.000004 NO Predicted change in Energy=-7.167067D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177947 5.329200 7.730207 2 9 0 -0.353033 7.442937 1.383358 3 9 0 2.911564 10.177858 4.807627 4 8 0 2.683049 5.922015 5.015294 5 1 0 1.733841 5.730330 4.977688 6 7 0 5.247750 6.055461 1.650666 7 7 0 4.961707 8.134274 2.519497 8 7 0 4.760636 7.181882 3.474736 9 7 0 1.861131 7.715362 8.755992 10 7 0 -0.062783 9.163277 15.993270 11 6 0 5.249558 7.405957 1.451979 12 6 0 4.933028 5.954769 2.932500 13 6 0 4.388610 7.547603 4.826870 14 6 0 2.873219 7.325325 5.117591 15 6 0 1.983544 8.111561 4.085018 16 6 0 1.174302 7.414467 3.177589 17 6 0 0.426714 8.132423 2.251061 18 6 0 0.410392 9.531695 2.234628 19 6 0 1.240684 10.206324 3.112625 20 6 0 2.017570 9.507015 3.996933 21 6 0 2.518653 7.838101 6.464989 22 6 0 2.179096 7.114494 7.595255 23 6 0 1.753415 5.487964 9.367494 24 6 0 1.629773 6.834933 9.746524 25 6 0 1.268451 7.314023 11.095009 26 6 0 1.077085 6.424837 12.166278 27 6 0 0.734773 6.895747 13.427117 28 6 0 0.577917 8.275939 13.638555 29 6 0 0.768823 9.174245 12.574374 30 6 0 1.110581 8.693133 11.318048 31 6 0 0.224427 8.765834 14.937876 32 1 0 5.474655 7.863842 0.498532 33 1 0 4.819345 5.044382 3.501766 34 1 0 1.149634 6.332925 3.137874 35 1 0 -0.290279 10.037427 1.572008 36 1 0 2.519983 8.914658 6.591693 37 1 0 1.606986 4.609560 9.979702 38 1 0 1.197317 5.356424 12.027526 39 1 0 0.589695 6.202848 14.248098 40 1 0 0.648180 10.239242 12.737881 41 1 0 1.258330 9.380713 10.494140 42 1 0 4.640533 8.596479 4.962629 43 1 0 4.958199 6.938512 5.532503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152359 0.000000 3 F 5.708691 5.464705 0.000000 4 O 2.824413 4.972118 4.267029 0.000000 5 H 2.816824 4.495250 4.603961 0.969099 0.000000 6 N 6.849231 5.776271 5.693708 4.232756 4.849984 7 N 6.539821 5.478614 3.689832 4.039230 4.716012 8 N 5.311473 5.530969 3.764510 2.876970 3.677956 9 N 2.616558 7.702757 4.770417 4.229002 4.269911 10 N 9.380790 14.713713 11.618723 11.771207 11.677158 11 C 7.291355 5.603133 4.940650 4.635328 5.253438 12 C 5.567746 5.705867 5.043500 3.066188 3.803678 13 C 4.270563 5.861050 3.016667 2.363679 3.220718 14 C 3.360607 4.936297 2.869580 1.419827 1.965137 15 C 4.589850 3.633953 2.377597 2.479684 2.555283 16 C 5.107052 2.356443 3.648484 2.807292 2.527797 17 C 6.398900 1.355102 4.110270 4.197373 3.861751 18 C 7.140490 2.381258 3.646054 5.091843 4.870962 19 C 6.781361 3.628581 2.380269 4.904678 4.874031 20 C 5.605104 4.087903 1.380753 3.785782 3.912254 21 C 2.830449 5.850274 2.894079 2.408323 2.696422 22 C 1.790387 6.716191 4.206136 2.886550 2.994298 23 C 1.698865 8.485604 6.642952 4.471494 4.396535 24 C 2.575512 8.616481 6.100070 4.932276 4.896200 25 C 4.011060 9.846929 7.101588 6.395444 6.336110 26 C 4.700111 10.924886 8.461691 7.346326 7.251861 27 C 6.082073 12.105159 9.476618 8.689229 8.587735 28 C 6.793522 12.318702 9.329978 9.183309 9.100928 29 C 6.343182 11.379579 8.119171 8.448724 8.396514 30 C 5.032685 10.119448 6.916179 7.062326 7.026152 31 C 8.220535 13.631159 10.575276 10.610832 10.521310 32 H 8.342051 5.909486 5.521993 5.653751 6.213566 33 H 4.993778 6.082287 5.630051 2.761299 3.488439 34 H 4.811903 2.562901 4.547084 2.458641 2.022210 35 H 8.135291 2.602096 4.554201 6.134616 5.852076 36 H 3.777395 6.127555 2.220788 3.386374 3.655540 37 H 2.429837 9.261038 7.710916 5.246503 5.127608 38 H 4.407871 10.956981 8.849396 7.190180 7.080105 39 H 6.765257 12.958707 10.503060 9.471307 9.352692 40 H 7.178127 11.736565 8.247158 9.078408 9.040439 41 H 4.989968 9.452926 5.975371 6.634015 6.631941 42 H 4.939527 6.251203 2.348215 3.314706 4.082143 43 H 3.892247 6.758627 3.899682 2.545011 3.487694 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198484 1.363804 0.000000 9 N 8.044260 6.977316 6.048421 0.000000 10 N 15.606747 14.416897 13.561157 7.627325 0.000000 11 C 1.365034 1.323970 2.093036 8.057653 15.580702 12 C 1.323740 2.218476 1.352606 6.815372 14.346998 13 C 3.612877 2.448795 1.449283 4.674858 12.129047 14 C 4.389820 3.430200 2.506371 3.796631 11.413963 15 C 4.561651 3.364644 2.991486 4.689345 12.128480 16 C 4.557561 3.910965 3.606131 5.628575 12.993475 17 C 5.283619 4.542931 4.602585 6.674251 13.789510 18 C 5.985420 4.769529 5.097462 6.923286 13.771704 19 C 5.951770 4.300140 4.654937 6.199793 12.988378 20 C 5.277523 3.568638 3.633640 5.087547 12.180235 21 C 5.814075 4.650069 3.794565 2.386650 9.960323 22 C 6.773206 5.877602 4.862877 1.345160 8.930296 23 C 8.490104 8.011939 6.829153 2.312324 7.791496 24 C 8.901700 8.063498 7.018405 1.345302 6.878063 25 C 10.325426 9.372960 8.383400 2.446088 5.402303 26 C 11.318523 10.539110 9.470193 3.729642 4.841923 27 C 12.639535 11.763380 10.739615 4.874409 3.516095 28 C 13.055548 11.952872 11.045149 5.079400 2.596641 29 C 12.211265 10.943599 10.134471 4.231018 3.518599 30 C 10.841206 9.620707 8.782046 2.843148 4.843090 31 C 14.461322 13.306271 12.429388 6.480585 1.163746 32 H 2.156186 2.102510 3.135711 9.014724 16.505716 33 H 2.152297 3.245389 2.138477 6.594851 14.029902 34 H 4.368447 4.261356 3.724720 5.829288 13.219003 35 H 6.821437 5.665958 6.106247 7.850489 14.449522 36 H 6.326884 4.811839 4.211705 2.560583 9.753058 37 H 9.204272 8.906875 7.673131 3.347845 7.725766 38 H 11.161267 10.596684 9.443504 4.087564 5.639778 39 H 13.431846 12.665109 11.593989 5.836735 3.497927 40 H 12.711664 11.289499 10.586105 4.867922 3.501531 41 H 10.255720 8.880515 8.146965 2.481515 5.659774 42 H 4.218363 2.507127 2.056535 4.784458 12.004893 43 H 3.991526 3.241615 2.081506 4.537203 11.814715 11 12 13 14 15 11 C 0.000000 12 C 2.097160 0.000000 13 C 3.485855 2.534195 0.000000 14 C 4.369233 3.300888 1.558954 0.000000 15 C 4.254130 3.831384 2.579290 1.573498 0.000000 16 C 4.425552 4.039654 3.615195 2.580286 1.401513 17 C 4.942278 5.051079 4.761663 3.854062 2.405734 18 C 5.343111 5.808241 5.146121 4.386919 2.813455 19 C 5.164385 5.633965 4.462833 3.871074 2.425989 20 C 4.619197 4.717135 3.185895 2.597649 1.398646 21 C 5.724933 4.674892 2.502911 1.484633 2.454665 22 C 6.874047 5.538085 3.568402 2.581681 3.654333 23 C 8.863244 7.192843 5.639471 4.763563 5.902607 24 C 9.067987 7.623458 5.685251 4.818056 5.814429 25 C 10.432914 9.050042 7.005678 6.189098 7.091361 26 C 11.539858 10.017580 8.129803 7.329458 8.305026 27 C 12.808104 11.342300 9.366947 8.591025 9.503286 28 C 13.080280 11.788742 9.627962 8.875748 9.657788 29 C 12.120705 10.985051 8.704748 7.965588 8.641412 30 C 10.776236 9.613904 7.361596 6.589647 7.308694 31 C 14.455816 13.198563 11.002588 10.272739 11.013950 32 H 1.081383 3.140401 4.473702 5.328525 5.011198 33 H 3.156540 1.079719 2.864882 3.406024 4.217765 34 H 4.561033 3.807789 3.849561 2.806222 2.180833 35 H 6.134235 6.767715 6.219756 5.471232 3.898006 36 H 6.011939 5.288990 2.911221 2.196299 2.686289 37 H 9.685568 7.907920 6.551427 5.711291 6.866812 38 H 11.509276 9.850536 8.175272 7.377833 8.443481 39 H 13.671227 12.123070 10.246934 9.478427 10.434279 40 H 12.512864 11.526584 9.155318 8.456390 9.010120 41 H 10.079198 9.078485 6.728811 5.978274 6.573700 42 H 3.756717 3.344489 1.087216 2.182485 2.839883 43 H 4.117532 2.780000 1.092401 2.160768 3.509962 16 17 18 19 20 16 C 0.000000 17 C 1.390253 0.000000 18 C 2.440367 1.399464 0.000000 19 C 2.793401 2.388704 1.383975 0.000000 20 C 2.400247 2.732837 2.385235 1.369155 0.000000 21 C 3.576834 4.713812 5.020854 4.298840 3.021202 22 C 4.540415 5.715543 6.140643 5.525758 4.324138 23 C 6.508588 7.706940 8.308625 7.851700 6.713083 24 C 6.610161 7.701481 8.073909 7.451596 6.352025 25 C 7.918618 8.921532 9.173914 8.490267 7.466799 26 C 9.043525 10.082180 10.427593 9.813003 8.781943 27 C 10.272054 11.248489 11.503271 10.844566 9.868772 28 C 10.513307 11.389402 11.474081 10.721979 9.825936 29 C 9.568741 10.381388 10.352129 9.529560 8.674249 30 C 8.240517 9.110013 9.148878 8.344797 7.421844 31 C 11.875724 12.704228 12.727672 11.955933 11.111658 32 H 5.086484 5.350253 5.607364 5.499747 5.185582 33 H 4.359901 5.513209 6.417203 6.293162 5.292469 34 H 1.082552 2.132426 3.405064 3.874551 3.400903 35 H 3.406289 2.145748 1.088931 2.178503 3.389360 36 H 3.964535 4.882085 4.880074 3.925419 2.708521 37 H 7.370445 8.575284 9.254481 8.866492 7.742556 38 H 9.086114 10.192118 10.674876 10.148836 9.076930 39 H 11.151949 12.152313 12.467430 11.851175 10.864747 40 H 9.982753 10.698652 10.529743 9.643532 8.877813 41 H 7.576616 8.378435 8.304296 7.427564 6.542637 42 H 4.074098 5.032318 5.119640 4.192027 2.939656 43 H 4.482191 5.720808 6.187336 5.509476 4.195531 21 22 23 24 25 21 C 0.000000 22 C 1.384344 0.000000 23 C 3.812253 2.442874 0.000000 24 C 3.544705 2.237827 1.404734 0.000000 25 C 4.824392 3.621791 2.560077 1.475972 0.000000 26 C 6.048151 4.752294 3.027927 2.515720 1.405307 27 C 7.248551 6.012032 4.415883 3.788335 2.428681 28 C 7.444341 6.358789 5.234173 4.281448 2.805663 29 C 6.493980 5.569836 4.984192 3.769662 2.428698 30 C 5.125030 4.182465 3.806705 2.488404 1.405921 31 C 8.826890 7.775715 6.641641 5.714325 4.238557 32 H 6.658620 7.860389 9.907114 10.068125 11.414017 33 H 4.677471 5.292725 6.633510 7.237158 8.684323 34 H 3.899930 4.641000 6.315590 6.645058 8.018271 35 H 6.055443 7.135885 9.254399 8.986951 10.026671 36 H 1.083989 2.089003 4.476040 3.882099 4.940468 37 H 4.858788 3.505366 1.080663 2.237672 2.944934 38 H 6.232694 4.868236 2.720720 2.752449 2.169525 39 H 8.183625 6.900551 5.068096 4.663202 3.411361 40 H 6.972326 6.209216 5.929224 4.636924 3.411843 41 H 4.494678 3.793032 4.082638 2.679159 2.152290 42 H 2.708246 3.896880 6.115648 5.920589 7.114894 43 H 2.762277 3.465448 5.204026 5.370952 6.685561 26 27 28 29 30 26 C 0.000000 27 C 1.388758 0.000000 28 C 2.417301 1.405076 0.000000 29 C 2.796572 2.433081 1.405660 0.000000 30 C 2.421937 2.796426 2.417134 1.388028 0.000000 31 C 3.726802 2.457656 1.432895 2.459535 3.727427 32 H 12.551719 13.804058 14.028830 13.026433 11.695931 33 H 9.538550 10.891459 11.453697 10.759866 9.389493 34 H 9.029162 10.312972 10.694225 9.862334 8.513950 35 H 11.276482 12.307091 12.225308 11.086876 9.937546 36 H 6.273528 7.347517 7.337428 6.239104 4.936995 37 H 2.890872 4.227538 5.280959 5.317066 4.325870 38 H 1.084073 2.131271 3.391554 3.880517 3.412405 39 H 2.149605 1.084051 2.160876 3.415061 3.880468 40 H 3.880769 3.414894 2.161182 1.084208 2.149464 41 H 3.400896 3.879629 3.401593 2.147002 1.083245 42 H 8.325067 9.476022 9.585368 8.559357 7.270574 43 H 7.702848 8.953440 9.310406 8.493369 7.166267 31 32 33 34 35 31 C 0.000000 32 H 15.390684 0.000000 33 H 12.874280 4.171115 0.000000 34 H 12.083670 5.292981 3.906347 0.000000 35 H 13.436082 6.253902 7.400184 4.271840 0.000000 36 H 8.657396 6.852803 5.460197 4.524606 5.861349 37 H 6.615858 10.744385 7.243754 7.070344 10.185807 38 H 4.587017 12.549919 9.268498 8.943251 11.551735 39 H 2.679200 14.685786 11.606706 11.125085 13.272588 40 H 2.681506 13.369333 11.388196 10.376459 11.207059 41 H 4.603675 10.954016 8.965372 7.963383 9.079312 42 H 10.910372 4.600074 3.844931 4.543103 6.155124 43 H 10.686849 5.144300 2.780450 4.539400 7.268791 36 37 38 39 40 36 H 0.000000 37 H 5.553921 0.000000 38 H 6.630140 2.217931 0.000000 39 H 8.348680 4.668260 2.452871 0.000000 40 H 6.560016 6.341938 4.964682 4.310063 0.000000 41 H 4.127720 4.811456 4.306959 4.963678 2.478655 42 H 2.692920 7.090060 8.500968 10.409547 8.893374 43 H 3.312391 6.035911 7.670239 9.776841 9.021561 41 42 43 41 H 0.000000 42 H 6.530844 0.000000 43 H 6.653662 1.781719 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098615 0.0578001 0.0546347 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4647531832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.001389 -0.000751 0.000399 Rot= 1.000000 0.000012 -0.000004 -0.000051 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2183 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3212. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2927 231. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634085 A.U. after 8 cycles NFock= 8 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 -0.000007662 -0.000000124 0.000003096 2 9 -0.000000877 -0.000000095 -0.000000936 3 9 0.000000283 -0.000002690 0.000001577 4 8 0.000002364 -0.000006516 -0.000001042 5 1 -0.000002622 0.000001217 0.000001317 6 7 0.000016414 -0.000001396 0.000000731 7 7 0.000004482 -0.000000915 -0.000001874 8 7 0.000005706 -0.000001917 -0.000001218 9 7 -0.000000581 -0.000001971 -0.000000149 10 7 0.000000649 -0.000000498 -0.000001056 11 6 -0.000014540 0.000004819 -0.000001595 12 6 -0.000015235 0.000000903 -0.000002047 13 6 -0.000000445 -0.000002311 0.000004997 14 6 -0.000013455 0.000015447 -0.000005609 15 6 0.000009873 -0.000012120 0.000007134 16 6 0.000001220 0.000004080 -0.000001658 17 6 -0.000001706 0.000005793 0.000000351 18 6 -0.000000823 -0.000005022 -0.000000017 19 6 -0.000000223 0.000002781 0.000002167 20 6 0.000000122 0.000002116 -0.000002758 21 6 0.000003430 -0.000006043 -0.000001072 22 6 0.000007032 0.000003345 0.000000345 23 6 0.000007154 -0.000002339 -0.000006598 24 6 -0.000004694 0.000004034 0.000005796 25 6 0.000000539 0.000001514 -0.000001122 26 6 0.000001371 -0.000000687 -0.000003110 27 6 -0.000000315 0.000003555 0.000002373 28 6 0.000000931 -0.000003071 -0.000002600 29 6 0.000000325 0.000000286 0.000002182 30 6 0.000001855 -0.000003721 -0.000001775 31 6 0.000002079 0.000000099 0.000004288 32 1 0.000000160 -0.000000595 -0.000001201 33 1 -0.000001777 0.000000160 0.000000630 34 1 -0.000001926 0.000000059 0.000000467 35 1 -0.000000999 0.000000719 -0.000000349 36 1 -0.000002316 0.000001913 -0.000000190 37 1 0.000000072 -0.000001286 0.000000113 38 1 0.000000334 -0.000000871 -0.000000131 39 1 0.000000608 -0.000000649 0.000000382 40 1 0.000000951 -0.000000320 0.000000595 41 1 0.000000680 0.000000390 -0.000000176 42 1 -0.000000042 0.000001525 -0.000001051 43 1 0.000001606 0.000000402 0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016414 RMS 0.000004178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011641 RMS 0.000001916 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.39D-09 DEPred=-7.17D-09 R= 7.51D-01 Trust test= 7.51D-01 RLast= 3.52D-03 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00238 0.00450 0.00909 0.01096 Eigenvalues --- 0.01217 0.01469 0.01495 0.01622 0.01733 Eigenvalues --- 0.01750 0.01764 0.01948 0.02015 0.02018 Eigenvalues --- 0.02030 0.02083 0.02088 0.02124 0.02127 Eigenvalues --- 0.02129 0.02150 0.02159 0.02165 0.02214 Eigenvalues --- 0.02247 0.02308 0.02354 0.02418 0.02449 Eigenvalues --- 0.02464 0.03457 0.04289 0.04429 0.04854 Eigenvalues --- 0.05511 0.06396 0.06690 0.07326 0.07896 Eigenvalues --- 0.07947 0.08165 0.09565 0.12574 0.13102 Eigenvalues --- 0.15657 0.15835 0.15928 0.15983 0.15998 Eigenvalues --- 0.16003 0.16007 0.16007 0.16040 0.16109 Eigenvalues --- 0.16538 0.17787 0.20414 0.21256 0.22042 Eigenvalues --- 0.22783 0.22993 0.23350 0.23668 0.23821 Eigenvalues --- 0.23904 0.24068 0.24353 0.24892 0.24951 Eigenvalues --- 0.25036 0.25067 0.25397 0.25783 0.26048 Eigenvalues --- 0.26622 0.28206 0.31454 0.32897 0.33562 Eigenvalues --- 0.34433 0.34681 0.35008 0.35111 0.35304 Eigenvalues --- 0.35378 0.35396 0.35518 0.35568 0.35718 Eigenvalues --- 0.35910 0.35946 0.36378 0.37497 0.38768 Eigenvalues --- 0.39190 0.40018 0.40944 0.41241 0.41912 Eigenvalues --- 0.42579 0.43817 0.44330 0.44819 0.45286 Eigenvalues --- 0.45458 0.45889 0.46098 0.46554 0.48233 Eigenvalues --- 0.48429 0.50117 0.50652 0.50737 0.51414 Eigenvalues --- 0.52527 0.53513 0.54493 0.54924 0.55469 Eigenvalues --- 0.59106 0.64492 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.71947939D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09744 -0.09744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012942 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 3.38334 0.00000 0.00000 0.00000 0.00001 3.38335 R2 3.21039 -0.00000 0.00000 -0.00001 -0.00001 3.21038 R3 2.56077 0.00000 -0.00000 0.00000 0.00000 2.56077 R4 2.60925 -0.00000 0.00000 0.00001 0.00002 2.60926 R5 1.83133 0.00000 -0.00000 -0.00000 -0.00000 1.83133 R6 2.68308 0.00001 0.00000 0.00001 0.00001 2.68309 R7 2.57954 0.00000 0.00000 0.00000 0.00000 2.57954 R8 2.50151 0.00000 -0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50194 -0.00000 0.00000 -0.00000 -0.00000 2.50194 R11 2.55606 -0.00000 0.00000 -0.00000 -0.00000 2.55606 R12 2.73875 0.00000 -0.00000 0.00000 0.00000 2.73875 R13 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 -0.00000 0.00000 -0.00000 2.04352 R17 2.04037 0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94600 0.00000 -0.00000 0.00000 0.00000 2.94600 R19 2.05454 0.00000 -0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 -0.00000 0.00000 -0.00000 2.06434 R21 2.97348 -0.00001 0.00000 -0.00003 -0.00003 2.97345 R22 2.80555 -0.00000 0.00000 0.00000 0.00000 2.80555 R23 2.64848 0.00000 -0.00000 -0.00000 -0.00000 2.64847 R24 2.64306 -0.00000 -0.00000 0.00000 -0.00000 2.64306 R25 2.62720 0.00000 -0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 -0.00000 -0.00000 -0.00000 2.04572 R27 2.64460 -0.00000 0.00000 -0.00000 -0.00000 2.64460 R28 2.61533 0.00000 -0.00000 0.00001 0.00001 2.61534 R29 2.05778 0.00000 -0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 -0.00000 -0.00000 -0.00000 2.58732 R31 2.61603 -0.00000 0.00000 -0.00001 -0.00000 2.61603 R32 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R33 2.65456 0.00000 -0.00000 0.00001 0.00001 2.65457 R34 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R35 2.78918 -0.00000 0.00000 -0.00000 -0.00000 2.78918 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65681 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62437 0.00000 -0.00000 0.00000 0.00000 2.62438 R39 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R40 2.65521 -0.00000 0.00000 -0.00000 -0.00000 2.65521 R41 2.04856 0.00000 -0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70778 0.00000 -0.00000 0.00000 -0.00000 2.70778 R44 2.62299 0.00000 -0.00000 0.00000 0.00000 2.62299 R45 2.04886 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R46 2.04704 0.00000 -0.00000 0.00000 -0.00000 2.04704 A1 1.55041 0.00000 -0.00000 0.00000 0.00000 1.55041 A2 1.90655 -0.00000 0.00000 -0.00001 -0.00001 1.90654 A3 1.78904 -0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 0.00000 -0.00000 -0.00000 -0.00000 1.91130 A6 2.11192 0.00000 -0.00000 -0.00000 -0.00000 2.11191 A7 2.25966 -0.00000 0.00000 0.00000 0.00000 2.25966 A8 1.96455 0.00000 0.00000 0.00000 0.00001 1.96456 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.15020 -0.00000 0.00000 -0.00000 -0.00000 2.15020 A11 2.12144 0.00000 -0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21394 0.00000 0.00000 0.00001 0.00001 2.21395 A14 2.14143 -0.00000 -0.00000 -0.00001 -0.00001 2.14142 A15 1.96874 -0.00000 0.00000 -0.00000 -0.00000 1.96874 A16 1.87598 -0.00000 -0.00000 -0.00001 -0.00001 1.87597 A17 1.90509 0.00000 0.00000 0.00001 0.00001 1.90511 A18 1.91719 0.00000 -0.00000 -0.00001 -0.00001 1.91718 A19 1.88271 0.00000 -0.00000 0.00001 0.00001 1.88272 A20 1.91392 -0.00000 -0.00000 -0.00000 -0.00000 1.91392 A21 1.83142 0.00000 -0.00000 -0.00001 -0.00001 1.83141 A22 1.95072 0.00000 -0.00000 0.00001 0.00001 1.95073 A23 1.95495 -0.00000 0.00000 -0.00001 -0.00000 1.95494 A24 1.93477 -0.00000 0.00000 -0.00001 -0.00000 1.93477 A25 1.93066 -0.00000 0.00000 -0.00002 -0.00002 1.93065 A26 1.86288 0.00000 -0.00000 0.00003 0.00002 1.86291 A27 2.09766 0.00001 -0.00000 0.00002 0.00001 2.09768 A28 2.12481 -0.00001 0.00000 -0.00001 -0.00001 2.12481 A29 2.05955 -0.00000 0.00000 -0.00001 -0.00001 2.05954 A30 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A31 2.13392 -0.00000 -0.00000 -0.00001 -0.00001 2.13391 A32 2.07058 -0.00000 0.00000 0.00000 0.00001 2.07059 A33 2.06395 -0.00000 0.00000 -0.00000 -0.00000 2.06395 A34 2.08806 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12992 0.00000 -0.00000 0.00000 -0.00000 2.12992 A36 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 A37 2.07033 -0.00000 -0.00000 -0.00001 -0.00001 2.07032 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09577 -0.00000 0.00000 -0.00001 -0.00001 2.09575 A40 2.05276 -0.00000 -0.00000 -0.00002 -0.00002 2.05274 A41 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A42 2.13704 0.00000 0.00000 0.00002 0.00002 2.13706 A43 2.23831 0.00000 -0.00000 0.00000 0.00000 2.23831 A44 2.03623 -0.00000 -0.00000 -0.00000 -0.00000 2.03622 A45 2.00864 -0.00000 0.00000 0.00000 0.00000 2.00865 A46 1.96084 -0.00000 -0.00000 -0.00000 -0.00001 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12824 0.00000 0.00000 0.00001 0.00001 2.12824 A49 1.95158 0.00000 0.00000 0.00000 0.00000 1.95158 A50 2.09888 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 0.00000 2.23271 A52 1.99734 -0.00000 -0.00000 -0.00000 -0.00001 1.99734 A53 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A54 2.18868 0.00000 0.00000 0.00000 0.00000 2.18868 A55 2.12282 -0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 0.00000 -0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 -0.00000 0.00000 -0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 0.00000 -0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 -0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 -0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 -0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 0.00000 2.09614 A67 2.09112 0.00000 -0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 -0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 0.00000 2.10743 A71 2.07906 0.00000 -0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A73 3.14120 0.00000 -0.00000 0.00001 0.00001 3.14121 A74 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14146 D1 -0.00608 -0.00000 0.00000 -0.00004 -0.00004 -0.00612 D2 3.08805 -0.00000 -0.00000 -0.00002 -0.00002 3.08803 D3 0.00052 0.00000 0.00000 0.00004 0.00004 0.00056 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0.00000 0.00001 0.00005 0.00005 -2.39789 D23 -1.31938 0.00000 -0.00000 0.00006 0.00006 -1.31933 D24 2.84785 0.00000 -0.00000 0.00008 0.00007 2.84792 D25 0.77318 0.00000 -0.00000 0.00008 0.00007 0.77326 D26 0.01018 0.00000 -0.00000 0.00003 0.00003 0.01021 D27 -3.08597 0.00000 -0.00000 0.00001 0.00001 -3.08596 D28 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.00999 D29 3.14024 -0.00000 -0.00000 -0.00002 -0.00002 3.14022 D30 1.12743 0.00000 -0.00000 0.00006 0.00005 1.12748 D31 -0.98124 0.00000 -0.00000 0.00005 0.00005 -0.98119 D32 -3.04423 -0.00000 0.00000 0.00003 0.00003 -3.04420 D33 -3.06338 0.00000 -0.00000 0.00004 0.00003 -3.06335 D34 1.11113 0.00000 -0.00000 0.00003 0.00003 1.11116 D35 -0.95186 -0.00000 0.00000 0.00001 0.00002 -0.95184 D36 -0.97798 0.00000 -0.00000 0.00004 0.00003 -0.97795 D37 -3.08665 0.00000 -0.00000 0.00003 0.00003 -3.08662 D38 1.13354 -0.00000 -0.00000 0.00001 0.00001 1.13356 D39 -0.04152 -0.00000 0.00001 -0.00002 -0.00002 -0.04154 D40 -3.13018 -0.00000 0.00001 -0.00001 -0.00001 -3.13018 D41 1.99496 0.00000 0.00001 -0.00003 -0.00002 1.99494 D42 -1.09369 0.00000 0.00000 -0.00002 -0.00001 -1.09370 D43 -2.18450 -0.00000 0.00001 -0.00004 -0.00003 -2.18453 D44 1.01003 -0.00000 0.00001 -0.00003 -0.00002 1.01001 D45 0.12269 -0.00000 0.00001 0.00007 0.00008 0.12277 D46 -3.01604 -0.00000 0.00001 0.00005 0.00006 -3.01598 D47 -1.91381 0.00000 0.00001 0.00009 0.00010 -1.91371 D48 1.23064 -0.00000 0.00001 0.00007 0.00008 1.23072 D49 2.26302 0.00000 0.00001 0.00010 0.00010 2.26313 D50 -0.87571 0.00000 0.00001 0.00007 0.00008 -0.87563 D51 -3.11037 -0.00000 0.00000 0.00000 0.00001 -3.11037 D52 -0.02587 0.00000 0.00001 0.00003 0.00003 -0.02583 D53 -0.01977 -0.00000 0.00000 -0.00001 -0.00000 -0.01977 D54 3.06474 0.00000 0.00001 0.00002 0.00003 3.06476 D55 0.05328 -0.00000 -0.00000 -0.00000 -0.00001 0.05327 D56 -3.13074 0.00000 -0.00001 -0.00001 -0.00001 -3.13075 D57 -3.03649 -0.00000 -0.00001 0.00000 -0.00000 -3.03649 D58 0.06268 0.00000 -0.00001 0.00000 -0.00001 0.06267 D59 -3.13861 -0.00000 0.00000 -0.00000 0.00000 -3.13861 D60 -0.05097 -0.00000 -0.00000 0.00001 0.00001 -0.05096 D61 0.05798 -0.00000 0.00000 -0.00003 -0.00003 0.05795 D62 -3.13756 -0.00000 -0.00000 -0.00001 -0.00002 -3.13758 D63 -3.11643 0.00000 -0.00000 0.00001 0.00000 -3.11643 D64 0.08104 0.00000 -0.00000 -0.00001 -0.00001 0.08103 D65 0.07984 0.00000 -0.00000 -0.00001 -0.00001 0.07983 D66 -3.00588 -0.00000 0.00000 -0.00002 -0.00002 -3.00590 D67 -0.03688 0.00000 -0.00000 0.00000 -0.00000 -0.03688 D68 3.04618 0.00000 -0.00000 0.00002 0.00001 3.04619 D69 3.06424 0.00000 0.00000 -0.00000 0.00000 3.06425 D70 -0.03398 -0.00000 0.00001 0.00000 0.00001 -0.03397 D71 0.06720 -0.00000 0.00001 -0.00008 -0.00006 0.06714 D72 -3.12613 -0.00000 0.00001 -0.00005 -0.00004 -3.12617 D73 -3.07721 -0.00000 0.00001 -0.00005 -0.00004 -3.07726 D74 0.01264 -0.00000 0.00001 -0.00003 -0.00002 0.01262 D75 0.00520 -0.00000 -0.00000 -0.00003 -0.00003 0.00516 D76 3.13763 -0.00000 0.00000 -0.00002 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0.00001 -0.00347 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00001 0.00000 0.00001 3.13932 D98 -0.00176 0.00000 0.00000 0.00000 0.00001 -0.00175 D99 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D100 -3.14110 -0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D102 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D103 0.00038 0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D105 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000522 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-3.344324D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177934 5.329195 7.730227 2 9 0 -0.352908 7.442877 1.383138 3 9 0 2.911441 10.177814 4.807633 4 8 0 2.682958 5.921994 5.015297 5 1 0 1.733753 5.730294 4.977737 6 7 0 5.247874 6.055574 1.650730 7 7 0 4.961736 8.134351 2.519608 8 7 0 4.760586 7.181923 3.474796 9 7 0 1.861033 7.715354 8.755990 10 7 0 -0.062639 9.163293 15.993325 11 6 0 5.249664 7.406077 1.452084 12 6 0 4.932944 5.954829 2.932508 13 6 0 4.388505 7.547600 4.826929 14 6 0 2.873101 7.325314 5.117580 15 6 0 1.983483 8.111518 4.084957 16 6 0 1.174309 7.414421 3.177471 17 6 0 0.426774 8.132371 2.250894 18 6 0 0.410448 9.531642 2.234456 19 6 0 1.240677 10.206284 3.112508 20 6 0 2.017498 9.506972 3.996867 21 6 0 2.518492 7.838095 6.464966 22 6 0 2.179006 7.114490 7.595252 23 6 0 1.753486 5.487959 9.367530 24 6 0 1.629760 6.834929 9.746545 25 6 0 1.268467 7.314017 11.095038 26 6 0 1.077008 6.424826 12.166284 27 6 0 0.734730 6.895741 13.427133 28 6 0 0.578003 8.275941 13.638600 29 6 0 0.768999 9.174254 12.574440 30 6 0 1.110722 8.693137 11.318106 31 6 0 0.224552 8.765840 14.937930 32 1 0 5.474874 7.863998 0.498681 33 1 0 4.819183 5.044423 3.501729 34 1 0 1.149640 6.332880 3.137777 35 1 0 -0.290172 10.037362 1.571773 36 1 0 2.519745 8.914656 6.591641 37 1 0 1.607150 4.609554 9.979758 38 1 0 1.197126 5.356404 12.027510 39 1 0 0.589576 6.202836 14.248095 40 1 0 0.648457 10.239257 12.737970 41 1 0 1.258541 9.380721 10.494214 42 1 0 4.640412 8.596477 4.962716 43 1 0 4.958070 6.938506 5.532577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152506 0.000000 3 F 5.708651 5.464706 0.000000 4 O 2.824411 4.972137 4.267005 0.000000 5 H 2.816803 4.495357 4.603946 0.969098 0.000000 6 N 6.849266 5.776242 5.693665 4.232843 4.850138 7 N 6.539801 5.478607 3.689784 4.039284 4.716117 8 N 5.311438 5.530908 3.764459 2.876995 3.678012 9 N 2.616558 7.702904 4.770387 4.229006 4.269879 10 N 9.380793 14.713995 11.618697 11.771212 11.677144 11 C 7.291368 5.603117 4.940599 4.635404 5.253581 12 C 5.567728 5.705704 5.043428 3.066190 3.803708 13 C 4.270490 5.861029 3.016640 2.363677 3.220723 14 C 3.360605 4.936295 2.869546 1.419832 1.965135 15 C 4.589893 3.633955 2.377593 2.479680 2.555317 16 C 5.107153 2.356445 3.648478 2.807306 2.527888 17 C 6.399019 1.355104 4.110270 4.197387 3.861844 18 C 7.140592 2.381258 3.646059 5.091851 4.871034 19 C 6.781429 3.628588 2.380275 4.904685 4.874084 20 C 5.605134 4.087896 1.380762 3.785777 3.912277 21 C 2.830449 5.850308 2.894037 2.408326 2.696385 22 C 1.790391 6.716308 4.206095 2.886552 2.994268 23 C 1.698860 8.485818 6.642910 4.471491 4.396521 24 C 2.575513 8.616679 6.100036 4.932279 4.896179 25 C 4.011061 9.847155 7.101560 6.395449 6.336091 26 C 4.700112 10.925077 8.461667 7.346327 7.251820 27 C 6.082076 12.105376 9.476595 8.689232 8.587701 28 C 6.793524 12.318966 9.329954 9.183314 9.100913 29 C 6.343183 11.379876 8.119143 8.448732 8.396517 30 C 5.032685 10.119730 6.916149 7.062333 7.026157 31 C 8.220536 13.631437 10.575253 10.610837 10.521296 32 H 8.342080 5.909538 5.521956 5.653848 6.213745 33 H 4.993745 6.082066 5.629970 2.761246 3.488395 34 H 4.812002 2.562908 4.547074 2.458653 2.022313 35 H 8.135412 2.602090 4.554212 6.134625 5.852153 36 H 3.777399 6.127542 2.220738 3.386374 3.655493 37 H 2.429829 9.261286 7.710874 5.246497 5.127602 38 H 4.407876 10.957127 8.849378 7.190182 7.080047 39 H 6.765260 12.958900 10.503039 9.471308 9.352646 40 H 7.178127 11.736895 8.247129 9.078416 9.040456 41 H 4.989968 9.453239 5.975337 6.634025 6.631966 42 H 4.939438 6.251193 2.348194 3.314702 4.082144 43 H 3.892133 6.758604 3.899660 2.544997 3.487671 6 7 8 9 10 6 N 0.000000 7 N 2.271154 0.000000 8 N 2.198484 1.363805 0.000000 9 N 8.044271 6.977276 6.048386 0.000000 10 N 15.606714 14.416799 13.561080 7.627323 0.000000 11 C 1.365036 1.323969 2.093038 8.057638 15.580631 12 C 1.323740 2.218475 1.352606 6.815352 14.346952 13 C 3.612880 2.448795 1.449285 4.674803 12.128955 14 C 4.389857 3.430218 2.506372 3.796636 11.413964 15 C 4.561646 3.364644 2.991444 4.689402 12.128565 16 C 4.557559 3.910970 3.606084 5.628679 12.993641 17 C 5.283587 4.542916 4.602522 6.674375 13.789733 18 C 5.985355 4.769482 5.097384 6.923403 13.771927 19 C 5.951708 4.300083 4.654865 6.199877 12.988530 20 C 5.277484 3.568601 3.633585 5.087596 12.180316 21 C 5.814102 4.650060 3.794557 2.386653 9.960322 22 C 6.773227 5.877573 4.862845 1.345161 8.930296 23 C 8.490108 8.011884 6.829090 2.312322 7.791505 24 C 8.901706 8.063447 7.018355 1.345301 6.878064 25 C 10.325421 9.372896 8.383342 2.446089 5.402303 26 C 11.318540 10.539067 9.470158 3.729646 4.841926 27 C 12.639542 11.763325 10.739573 4.874412 3.516097 28 C 13.055526 11.952788 11.045079 5.079399 2.596642 29 C 12.211221 10.943494 10.134380 4.231014 3.518596 30 C 10.841168 9.620608 8.781957 2.843142 4.843088 31 C 14.461293 13.306179 12.429314 6.480584 1.163747 32 H 2.156188 2.102510 3.135713 9.014716 16.505642 33 H 2.152301 3.245387 2.138472 6.594831 14.029870 34 H 4.368494 4.261398 3.724700 5.829378 13.219152 35 H 6.821351 5.665897 6.106160 7.850630 14.449807 36 H 6.326899 4.811824 4.211704 2.560593 9.753061 37 H 9.204268 8.906810 7.673054 3.347844 7.725783 38 H 11.161316 10.596672 9.443499 4.087574 5.639779 39 H 13.431867 12.665067 11.593960 5.836739 3.497930 40 H 12.711600 11.289373 10.585996 4.867915 3.501527 41 H 10.255662 8.880396 8.146856 2.481505 5.659771 42 H 4.218347 2.507106 2.056529 4.784376 12.004762 43 H 3.991528 3.241611 2.081518 4.537127 11.814586 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485857 2.534199 0.000000 14 C 4.369261 3.300867 1.558955 0.000000 15 C 4.254128 3.831287 2.579274 1.573482 0.000000 16 C 4.425557 4.039524 3.615177 2.580282 1.401512 17 C 4.942253 5.050925 4.761641 3.854055 2.405736 18 C 5.343046 5.808083 5.146093 4.386906 2.813458 19 C 5.164314 5.633836 4.462809 3.871061 2.425998 20 C 4.619153 4.717033 3.185877 2.597630 1.398645 21 C 5.724939 4.674883 2.502899 1.484635 2.454677 22 C 6.874044 5.538066 3.568345 2.581681 3.654376 23 C 8.863223 7.192803 5.639371 4.763558 5.902672 24 C 9.067966 7.623431 5.685174 4.818059 5.814497 25 C 10.432879 9.050010 7.005597 6.189102 7.091438 26 C 11.539844 10.017572 8.129746 7.329465 8.305087 27 C 12.808078 11.342286 9.366883 8.591032 9.503355 28 C 13.080224 11.788701 9.627874 8.875750 9.657873 29 C 12.120627 10.984988 8.704640 7.965587 8.641510 30 C 10.776166 9.613842 7.361487 6.589646 7.308792 31 C 14.455752 13.198518 11.002498 10.272741 11.014037 32 H 1.081383 3.140403 4.473705 5.328568 5.011232 33 H 3.156544 1.079718 2.864879 3.405976 4.217632 34 H 4.561087 3.807682 3.849549 2.806219 2.180825 35 H 6.134148 6.767542 6.219725 5.471220 3.898010 36 H 6.011931 5.288985 2.911240 2.196298 2.686275 37 H 9.685539 7.907869 6.551313 5.711283 6.866881 38 H 11.509294 9.850558 8.175244 7.377847 8.443527 39 H 13.671215 12.123071 10.246884 9.478436 10.434338 40 H 12.512764 11.526502 9.155193 8.456386 9.010228 41 H 10.079107 9.078402 6.728680 5.978269 6.573812 42 H 3.756697 3.344491 1.087216 2.182482 2.839879 43 H 4.117533 2.780038 1.092401 2.160774 3.509947 16 17 18 19 20 16 C 0.000000 17 C 1.390253 0.000000 18 C 2.440366 1.399463 0.000000 19 C 2.793407 2.388710 1.383979 0.000000 20 C 2.400239 2.732829 2.385228 1.369153 0.000000 21 C 3.576863 4.713840 5.020873 4.298850 3.021201 22 C 4.540503 5.715642 6.140729 5.525817 4.324168 23 C 6.508727 7.707112 8.308782 7.851806 6.713135 24 C 6.610293 7.701644 8.074061 7.451703 6.352082 25 C 7.918763 8.921717 9.174092 8.490393 7.466868 26 C 9.043645 10.082334 10.427742 9.813107 8.781999 27 C 10.272187 11.248662 11.503441 10.844684 9.868836 28 C 10.513468 11.389615 11.474291 10.722126 9.826016 29 C 9.568924 10.381630 10.352369 9.529728 8.674341 30 C 8.240697 9.110245 9.149108 8.344959 7.421934 31 C 11.875890 12.704450 12.727893 11.956087 11.111741 32 H 5.086541 5.350288 5.607349 5.499711 5.185568 33 H 4.359718 5.513009 6.417013 6.293013 5.292347 34 H 1.082551 2.132431 3.405065 3.874557 3.400893 35 H 3.406287 2.145742 1.088931 2.178508 3.389357 36 H 3.964525 4.882067 4.880048 3.925390 2.708494 37 H 7.370599 8.575480 9.254661 8.866612 7.742614 38 H 9.086206 10.192235 10.674988 10.148916 9.076973 39 H 11.152065 12.152466 12.467580 11.851280 10.864803 40 H 9.982954 10.698920 10.530014 9.643720 8.877917 41 H 7.576817 8.378696 8.304556 7.427750 6.542742 42 H 4.074092 5.032307 5.119622 4.192010 2.939650 43 H 4.482173 5.720787 6.187312 5.509458 4.195520 21 22 23 24 25 21 C 0.000000 22 C 1.384342 0.000000 23 C 3.812250 2.442875 0.000000 24 C 3.544707 2.237831 1.404737 0.000000 25 C 4.824395 3.621794 2.560081 1.475972 0.000000 26 C 6.048159 4.752301 3.027931 2.515722 1.405306 27 C 7.248559 6.012039 4.415890 3.788338 2.428682 28 C 7.444342 6.358791 5.234180 4.281448 2.805663 29 C 6.493975 5.569834 4.984200 3.769661 2.428699 30 C 5.125024 4.182462 3.806712 2.488401 1.405920 31 C 8.826890 7.775716 6.641649 5.714325 4.238557 32 H 6.658636 7.860397 9.907107 10.068112 11.413988 33 H 4.677452 5.292698 6.633464 7.237131 8.684296 34 H 3.899951 4.641077 6.315722 6.645178 8.018401 35 H 6.055469 7.135988 9.254590 8.987136 10.026890 36 H 1.083989 2.089004 4.476043 3.882108 4.940478 37 H 4.858784 3.505366 1.080663 2.237675 2.944941 38 H 6.232711 4.868250 2.720724 2.752455 2.169526 39 H 8.183635 6.900559 5.068101 4.663205 3.411361 40 H 6.972317 6.209211 5.929232 4.636921 3.411842 41 H 4.494665 3.793025 4.082644 2.679155 2.152290 42 H 2.708218 3.896800 6.115522 5.920481 7.114780 43 H 2.762273 3.465371 5.203874 5.370838 6.685443 26 27 28 29 30 26 C 0.000000 27 C 1.388760 0.000000 28 C 2.417302 1.405075 0.000000 29 C 2.796572 2.433081 1.405661 0.000000 30 C 2.421936 2.796426 2.417134 1.388029 0.000000 31 C 3.726802 2.457654 1.432895 2.459535 3.727427 32 H 12.551709 13.804034 14.028775 13.026357 11.695865 33 H 9.538548 10.891455 11.453666 10.759813 9.389438 34 H 9.029267 10.313089 10.694370 9.862500 8.514112 35 H 11.276668 12.307305 12.225573 11.087176 9.937829 36 H 6.273547 7.347534 7.337435 6.239101 4.936992 37 H 2.890875 4.227548 5.280972 5.317082 4.325883 38 H 1.084072 2.131270 3.391551 3.880516 3.412404 39 H 2.149606 1.084050 2.160875 3.415061 3.880467 40 H 3.880769 3.414893 2.161182 1.084207 2.149464 41 H 3.400895 3.879629 3.401592 2.147002 1.083245 42 H 8.324981 9.475928 9.585243 8.559206 7.270422 43 H 7.702764 8.953348 9.310280 8.493215 7.166111 31 32 33 34 35 31 C 0.000000 32 H 15.390618 0.000000 33 H 12.874249 4.171119 0.000000 34 H 12.083820 5.293090 3.906166 0.000000 35 H 13.436363 6.253862 7.399979 4.271840 0.000000 36 H 8.657401 6.852798 5.460190 4.524592 5.861329 37 H 6.615872 10.744371 7.243696 7.070493 10.186027 38 H 4.587014 12.549943 9.268526 8.943328 11.551877 39 H 2.679198 14.685775 11.606717 11.125186 13.272780 40 H 2.681506 13.369232 11.388127 10.376642 11.207397 41 H 4.603675 10.953931 8.965295 7.963565 9.079628 42 H 10.910243 4.600050 3.844936 4.543101 6.155104 43 H 10.686721 5.144292 2.780501 4.539383 7.268764 36 37 38 39 40 36 H 0.000000 37 H 5.553924 0.000000 38 H 6.630170 2.217925 0.000000 39 H 8.348701 4.668266 2.452868 0.000000 40 H 6.560004 6.341955 4.964680 4.310062 0.000000 41 H 4.127703 4.811469 4.306959 4.963677 2.478655 42 H 2.692929 7.089918 8.500918 10.409470 8.893201 43 H 3.312434 6.035735 7.670195 9.776768 9.021387 41 42 43 41 H 0.000000 42 H 6.530664 0.000000 43 H 6.653478 1.781717 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098663 0.0577994 0.0546344 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4643966228 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000098 -0.000056 0.000022 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2150 1829. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000003661 0.000000219 0.000002197 2 9 -0.000000769 0.000000341 -0.000000411 3 9 -0.000002451 -0.000002336 -0.000000942 4 8 0.000003046 -0.000004142 -0.000001074 5 1 -0.000004661 0.000000412 -0.000000028 6 7 -0.000002473 -0.000001828 -0.000004357 7 7 0.000005879 0.000000066 -0.000000239 8 7 -0.000003819 -0.000002012 -0.000003756 9 7 0.000000060 -0.000000601 0.000000121 10 7 0.000001293 -0.000001043 -0.000001549 11 6 -0.000003683 0.000002734 0.000002107 12 6 0.000003927 0.000002007 0.000002665 13 6 -0.000002461 -0.000000313 0.000002780 14 6 -0.000010227 0.000011582 -0.000002383 15 6 0.000006247 -0.000009389 0.000003865 16 6 0.000000805 0.000002238 0.000000051 17 6 -0.000000698 0.000005389 0.000000851 18 6 -0.000000309 -0.000003612 -0.000000133 19 6 -0.000001985 0.000000637 0.000000834 20 6 0.000004338 0.000004158 0.000000662 21 6 0.000002402 -0.000004659 -0.000001409 22 6 0.000003879 0.000001342 0.000001111 23 6 0.000003521 -0.000001537 -0.000005061 24 6 -0.000002516 0.000002324 0.000004744 25 6 0.000001025 0.000001269 -0.000001517 26 6 0.000000870 0.000000110 -0.000001648 27 6 0.000000315 0.000002740 0.000000436 28 6 0.000001231 -0.000002619 -0.000002355 29 6 0.000000515 -0.000000619 0.000001849 30 6 0.000001318 -0.000002775 -0.000001194 31 6 0.000000918 0.000001138 0.000004702 32 1 -0.000000580 -0.000000540 -0.000001289 33 1 -0.000001182 -0.000000471 0.000000175 34 1 -0.000001705 -0.000000512 -0.000000104 35 1 -0.000000864 0.000001237 -0.000000030 36 1 -0.000001602 0.000001213 0.000000592 37 1 -0.000000147 -0.000001201 0.000000221 38 1 0.000000387 -0.000001388 -0.000000401 39 1 0.000000603 -0.000000891 0.000000658 40 1 0.000000896 0.000000141 0.000000679 41 1 0.000000677 0.000000344 -0.000000136 42 1 0.000000111 0.000001295 -0.000001100 43 1 0.000001530 -0.000000449 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011582 RMS 0.000002704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008172 RMS 0.000001252 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= -3.65D-09 DEPred=-3.34D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.59D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00238 0.00402 0.00888 0.01064 Eigenvalues --- 0.01176 0.01471 0.01486 0.01625 0.01733 Eigenvalues --- 0.01752 0.01765 0.01948 0.02014 0.02018 Eigenvalues --- 0.02043 0.02081 0.02084 0.02088 0.02127 Eigenvalues --- 0.02129 0.02152 0.02159 0.02165 0.02212 Eigenvalues --- 0.02247 0.02288 0.02348 0.02421 0.02450 Eigenvalues --- 0.02462 0.03600 0.04317 0.04691 0.05497 Eigenvalues --- 0.05893 0.06399 0.06734 0.07244 0.07586 Eigenvalues --- 0.07949 0.08160 0.09554 0.12444 0.12967 Eigenvalues --- 0.15646 0.15766 0.15926 0.15984 0.15998 Eigenvalues --- 0.16002 0.16007 0.16008 0.16064 0.16110 Eigenvalues --- 0.16442 0.17909 0.19975 0.20593 0.22037 Eigenvalues --- 0.22779 0.22969 0.23261 0.23671 0.23833 Eigenvalues --- 0.23905 0.24075 0.24362 0.24876 0.24956 Eigenvalues --- 0.25022 0.25071 0.25305 0.25782 0.26222 Eigenvalues --- 0.26569 0.27855 0.31451 0.32942 0.33441 Eigenvalues --- 0.34429 0.34671 0.35007 0.35116 0.35289 Eigenvalues --- 0.35377 0.35396 0.35517 0.35569 0.35749 Eigenvalues --- 0.35909 0.35961 0.36488 0.37357 0.38775 Eigenvalues --- 0.38994 0.39906 0.40839 0.41243 0.41914 Eigenvalues --- 0.42497 0.43980 0.44318 0.44805 0.45307 Eigenvalues --- 0.45778 0.45872 0.46096 0.46850 0.48280 Eigenvalues --- 0.48443 0.50251 0.50534 0.50737 0.51119 Eigenvalues --- 0.52428 0.53442 0.54547 0.54931 0.57195 Eigenvalues --- 0.59028 0.64293 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.31372691D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.56340475D-04 Quartic linear search produced a step of 0.09232. Iteration 1 RMS(Cart)= 0.00018585 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 3.38335 -0.00000 0.00000 0.00001 0.00001 3.38336 R2 3.21038 -0.00000 -0.00000 -0.00001 -0.00001 3.21037 R3 2.56077 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60926 -0.00000 0.00000 0.00001 0.00001 2.60927 R5 1.83133 0.00000 -0.00000 0.00000 0.00000 1.83133 R6 2.68309 0.00000 0.00000 0.00002 0.00002 2.68311 R7 2.57954 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50194 -0.00000 -0.00000 -0.00000 -0.00000 2.50194 R11 2.55606 -0.00000 -0.00000 0.00000 0.00000 2.55606 R12 2.73875 0.00000 0.00000 0.00000 0.00000 2.73875 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 -0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 0.00000 2.19916 R16 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94600 0.00000 0.00000 0.00001 0.00001 2.94601 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97345 -0.00001 -0.00000 -0.00004 -0.00004 2.97341 R22 2.80555 -0.00000 0.00000 0.00000 0.00001 2.80556 R23 2.64847 0.00000 -0.00000 -0.00000 -0.00000 2.64847 R24 2.64306 0.00000 -0.00000 0.00000 0.00000 2.64306 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04572 0.00000 -0.00000 0.00000 0.00000 2.04572 R27 2.64460 -0.00000 -0.00000 -0.00000 -0.00000 2.64460 R28 2.61534 0.00000 0.00000 0.00001 0.00001 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58732 0.00000 -0.00000 -0.00000 -0.00000 2.58732 R31 2.61603 -0.00000 -0.00000 -0.00001 -0.00001 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65457 0.00000 0.00000 0.00001 0.00001 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78918 -0.00000 -0.00000 -0.00000 -0.00000 2.78918 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 -0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R40 2.65521 -0.00000 -0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 -0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65632 R43 2.70778 0.00000 -0.00000 0.00000 0.00000 2.70778 R44 2.62299 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R46 2.04704 0.00000 -0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90654 -0.00000 -0.00000 -0.00001 -0.00001 1.90653 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 0.00000 -0.00000 -0.00000 -0.00000 1.91130 A6 2.11191 0.00000 -0.00000 -0.00000 -0.00000 2.11191 A7 2.25966 -0.00000 0.00000 0.00001 0.00001 2.25967 A8 1.96456 0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.15020 -0.00000 -0.00000 -0.00000 -0.00000 2.15020 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 -0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00001 0.00001 2.21395 A14 2.14142 -0.00000 -0.00000 -0.00001 -0.00001 2.14141 A15 1.96874 0.00000 -0.00000 0.00000 0.00000 1.96875 A16 1.87597 -0.00000 -0.00000 -0.00001 -0.00001 1.87595 A17 1.90511 -0.00000 0.00000 0.00001 0.00001 1.90511 A18 1.91718 0.00000 -0.00000 -0.00000 -0.00000 1.91718 A19 1.88272 0.00000 0.00000 0.00000 0.00001 1.88272 A20 1.91392 0.00000 -0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 0.00000 -0.00000 -0.00001 -0.00001 1.83141 A22 1.95073 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95494 -0.00000 -0.00000 -0.00001 -0.00001 1.95493 A24 1.93477 -0.00000 -0.00000 -0.00000 -0.00000 1.93476 A25 1.93065 -0.00000 -0.00000 -0.00002 -0.00003 1.93062 A26 1.86291 0.00000 0.00000 0.00004 0.00005 1.86296 A27 2.09768 0.00000 0.00000 0.00001 0.00001 2.09769 A28 2.12481 -0.00000 -0.00000 -0.00000 -0.00000 2.12480 A29 2.05954 -0.00000 -0.00000 -0.00001 -0.00001 2.05953 A30 2.07731 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 0.00000 -0.00000 -0.00001 -0.00001 2.13390 A32 2.07059 -0.00000 0.00000 0.00001 0.00001 2.07060 A33 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12992 0.00000 -0.00000 0.00000 0.00000 2.12992 A36 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 A37 2.07032 0.00000 -0.00000 -0.00000 -0.00000 2.07032 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09575 0.00000 -0.00000 -0.00001 -0.00001 2.09575 A40 2.05274 -0.00000 -0.00000 -0.00001 -0.00001 2.05273 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 0.00001 0.00001 2.13707 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03622 -0.00000 -0.00000 -0.00000 -0.00000 2.03622 A45 2.00865 -0.00000 0.00000 0.00000 0.00000 2.00865 A46 1.96083 -0.00000 -0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 -0.00000 -0.00000 -0.00000 2.19311 A48 2.12824 0.00000 0.00000 0.00001 0.00001 2.12825 A49 1.95158 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 -0.00000 0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99734 -0.00000 -0.00000 -0.00000 -0.00000 1.99734 A53 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18868 0.00000 0.00000 -0.00000 -0.00000 2.18868 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 -0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 -0.00000 0.00000 0.00000 2.07653 A58 2.10726 -0.00000 -0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 0.00000 -0.00000 0.00000 0.00000 2.06886 A61 2.09119 0.00000 -0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 -0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 0.00000 -0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 -0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 0.00000 -0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 -0.00000 -0.00000 -0.00000 2.09670 A73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14146 -0.00000 -0.00000 -0.00001 -0.00001 3.14144 D1 -0.00612 -0.00000 -0.00000 -0.00002 -0.00003 -0.00614 D2 3.08803 -0.00000 -0.00000 -0.00000 -0.00001 3.08803 D3 0.00056 0.00000 0.00000 0.00002 0.00002 0.00059 D4 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D5 -2.91128 -0.00000 -0.00001 -0.00007 -0.00008 -2.91136 D6 -0.81317 -0.00000 -0.00001 -0.00008 -0.00009 -0.81326 D7 1.27648 0.00000 -0.00001 -0.00004 -0.00004 1.27644 D8 0.00240 -0.00000 0.00001 -0.00001 0.00000 0.00241 D9 3.13682 -0.00000 0.00000 -0.00001 -0.00001 3.13682 D10 -0.00429 0.00000 -0.00001 0.00003 0.00002 -0.00427 D11 3.13666 -0.00000 -0.00000 -0.00001 -0.00001 3.13665 D12 -0.00311 0.00000 -0.00001 0.00003 0.00003 -0.00308 D13 -3.12050 0.00000 -0.00000 0.00001 0.00000 -3.12050 D14 0.00042 -0.00000 -0.00000 -0.00002 -0.00002 0.00040 D15 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D16 0.00491 -0.00000 0.00001 -0.00004 -0.00003 0.00488 D17 -3.13607 -0.00000 0.00000 -0.00001 -0.00001 -3.13607 D18 3.11963 -0.00000 0.00001 -0.00001 0.00000 3.11963 D19 -0.02135 0.00000 -0.00000 0.00002 0.00002 -0.02132 D20 1.79272 0.00000 0.00000 0.00010 0.00010 1.79282 D21 -0.32322 0.00000 0.00000 0.00011 0.00011 -0.32311 D22 -2.39789 0.00000 0.00000 0.00011 0.00012 -2.39777 D23 -1.31933 0.00000 0.00001 0.00007 0.00007 -1.31925 D24 2.84792 -0.00000 0.00001 0.00007 0.00008 2.84800 D25 0.77326 0.00000 0.00001 0.00008 0.00008 0.77334 D26 0.01021 0.00000 0.00000 0.00002 0.00003 0.01023 D27 -3.08596 -0.00000 0.00000 0.00000 0.00001 -3.08595 D28 -0.00999 0.00000 0.00000 -0.00001 -0.00001 -0.01000 D29 3.14022 -0.00000 -0.00000 -0.00001 -0.00002 3.14020 D30 1.12748 -0.00000 0.00000 -0.00001 -0.00000 1.12748 D31 -0.98119 0.00000 0.00000 0.00000 0.00001 -0.98118 D32 -3.04420 -0.00000 0.00000 -0.00003 -0.00003 -3.04423 D33 -3.06335 -0.00000 0.00000 -0.00002 -0.00002 -3.06336 D34 1.11116 0.00000 0.00000 -0.00001 -0.00001 1.11116 D35 -0.95184 -0.00000 0.00000 -0.00005 -0.00005 -0.95189 D36 -0.97795 0.00000 0.00000 -0.00002 -0.00002 -0.97796 D37 -3.08662 0.00000 0.00000 -0.00001 -0.00001 -3.08663 D38 1.13356 -0.00000 0.00000 -0.00005 -0.00005 1.13351 D39 -0.04154 0.00000 -0.00000 -0.00001 -0.00001 -0.04155 D40 -3.13018 -0.00000 -0.00000 -0.00001 -0.00001 -3.13020 D41 1.99494 0.00000 -0.00000 -0.00002 -0.00002 1.99492 D42 -1.09370 0.00000 -0.00000 -0.00002 -0.00003 -1.09373 D43 -2.18453 -0.00000 -0.00000 -0.00002 -0.00002 -2.18456 D44 1.01001 -0.00000 -0.00000 -0.00003 -0.00003 1.00998 D45 0.12277 0.00000 0.00001 0.00013 0.00014 0.12291 D46 -3.01598 0.00000 0.00001 0.00009 0.00010 -3.01589 D47 -1.91371 0.00000 0.00001 0.00016 0.00017 -1.91354 D48 1.23072 0.00000 0.00001 0.00012 0.00013 1.23084 D49 2.26313 0.00000 0.00001 0.00015 0.00016 2.26329 D50 -0.87563 0.00000 0.00001 0.00011 0.00012 -0.87551 D51 -3.11037 -0.00000 0.00000 -0.00001 -0.00001 -3.11037 D52 -0.02583 0.00000 0.00000 0.00002 0.00003 -0.02581 D53 -0.01977 -0.00000 -0.00000 -0.00000 -0.00000 -0.01977 D54 3.06476 0.00000 0.00000 0.00003 0.00003 3.06480 D55 0.05327 -0.00000 -0.00000 -0.00003 -0.00003 0.05324 D56 -3.13075 0.00000 -0.00000 0.00002 0.00002 -3.13074 D57 -3.03649 -0.00000 -0.00000 -0.00004 -0.00004 -3.03653 D58 0.06267 0.00000 -0.00000 0.00001 0.00001 0.06268 D59 -3.13861 -0.00000 0.00000 -0.00000 -0.00000 -3.13861 D60 -0.05096 -0.00000 0.00000 -0.00000 0.00000 -0.05096 D61 0.05795 -0.00000 -0.00000 -0.00003 -0.00003 0.05792 D62 -3.13758 -0.00000 -0.00000 -0.00003 -0.00003 -3.13761 D63 -3.11643 -0.00000 0.00000 -0.00001 -0.00001 -3.11643 D64 0.08103 0.00000 -0.00000 -0.00001 -0.00002 0.08102 D65 0.07983 -0.00000 -0.00000 -0.00001 -0.00001 0.07982 D66 -3.00590 0.00000 -0.00000 -0.00001 -0.00002 -3.00592 D67 -0.03688 0.00000 -0.00000 0.00001 0.00001 -0.03687 D68 3.04619 0.00000 0.00000 0.00002 0.00002 3.04621 D69 3.06425 0.00000 0.00000 0.00003 0.00003 3.06428 D70 -0.03397 -0.00000 0.00000 -0.00002 -0.00002 -0.03399 D71 0.06714 -0.00000 -0.00001 -0.00009 -0.00010 0.06704 D72 -3.12617 -0.00000 -0.00000 -0.00007 -0.00007 -3.12624 D73 -3.07726 -0.00000 -0.00000 -0.00005 -0.00005 -3.07731 D74 0.01262 -0.00000 -0.00000 -0.00003 -0.00003 0.01259 D75 0.00516 -0.00000 -0.00000 -0.00001 -0.00001 0.00515 D76 3.13761 -0.00000 -0.00000 -0.00000 -0.00001 3.13761 D77 -3.12978 -0.00000 -0.00000 0.00002 0.00001 -3.12976 D78 0.00267 0.00000 0.00000 0.00002 0.00002 0.00269 D79 -3.09272 0.00000 -0.00001 0.00010 0.00008 -3.09264 D80 0.04900 0.00000 -0.00001 0.00009 0.00008 0.04908 D81 0.05850 -0.00000 -0.00002 0.00009 0.00007 0.05858 D82 -3.08296 -0.00000 -0.00002 0.00009 0.00007 -3.08289 D83 -3.13937 0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D84 0.00650 -0.00000 -0.00000 0.00001 0.00000 0.00650 D85 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D86 -3.13522 -0.00000 -0.00000 0.00001 0.00001 -3.13521 D87 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D88 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D90 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D93 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13665 D94 -0.00347 0.00000 0.00000 -0.00001 -0.00001 -0.00347 D95 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00176 D99 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D100 -3.14110 -0.00000 -0.00000 0.00000 0.00000 -3.14110 D101 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 -0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000810 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-1.438126D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177862 5.329217 7.730213 2 9 0 -0.352738 7.442936 1.382821 3 9 0 2.911306 10.177825 4.807649 4 8 0 2.682759 5.922019 5.015266 5 1 0 1.733549 5.730340 4.977707 6 7 0 5.247915 6.055518 1.650888 7 7 0 4.961906 8.134314 2.519768 8 7 0 4.760541 7.181892 3.474918 9 7 0 1.860908 7.715369 8.755984 10 7 0 -0.062433 9.163230 15.993422 11 6 0 5.249862 7.406027 1.452262 12 6 0 4.932847 5.954789 2.932634 13 6 0 4.388356 7.547595 4.827017 14 6 0 2.872918 7.325347 5.117551 15 6 0 1.983420 8.111540 4.084853 16 6 0 1.174317 7.414461 3.177292 17 6 0 0.426874 8.132421 2.250648 18 6 0 0.410566 9.531690 2.234209 19 6 0 1.240721 10.206325 3.112343 20 6 0 2.017456 9.506995 3.996761 21 6 0 2.518259 7.838126 6.464928 22 6 0 2.178863 7.114517 7.595234 23 6 0 1.753512 5.487971 9.367536 24 6 0 1.629734 6.834938 9.746555 25 6 0 1.268494 7.314011 11.095065 26 6 0 1.077233 6.424818 12.166344 27 6 0 0.735004 6.895718 13.427213 28 6 0 0.578128 8.275903 13.638664 29 6 0 0.768927 9.174218 12.574470 30 6 0 1.110603 8.693115 11.318117 31 6 0 0.224727 8.765786 14.938015 32 1 0 5.475219 7.863935 0.498887 33 1 0 4.818928 5.044391 3.501835 34 1 0 1.149619 6.332919 3.137620 35 1 0 -0.289979 10.037417 1.571451 36 1 0 2.519430 8.914691 6.591583 37 1 0 1.607242 4.609562 9.979775 38 1 0 1.197476 5.356408 12.027583 39 1 0 0.590004 6.202813 14.248202 40 1 0 0.648268 10.239210 12.737990 41 1 0 1.258271 9.380701 10.494199 42 1 0 4.640271 8.596472 4.962797 43 1 0 4.957856 6.938510 5.532726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152701 0.000000 3 F 5.708618 5.464709 0.000000 4 O 2.824407 4.972131 4.266992 0.000000 5 H 2.816843 4.495418 4.603927 0.969098 0.000000 6 N 6.849156 5.776167 5.693706 4.232835 4.850179 7 N 6.539741 5.478695 3.689891 4.039341 4.716232 8 N 5.311325 5.530880 3.764499 2.877000 3.678050 9 N 2.616560 7.703115 4.770364 4.229008 4.269887 10 N 9.380789 14.714392 11.618694 11.771212 11.677168 11 C 7.291296 5.603152 4.940680 4.635439 5.253679 12 C 5.567589 5.705603 5.043445 3.066159 3.803710 13 C 4.270367 5.861008 3.016647 2.363683 3.220733 14 C 3.360601 4.936284 2.869520 1.419842 1.965137 15 C 4.589965 3.633956 2.377591 2.479666 2.555335 16 C 5.107292 2.356445 3.648475 2.807299 2.527943 17 C 6.399183 1.355104 4.110271 4.197381 3.861896 18 C 7.140741 2.381258 3.646064 5.091843 4.871070 19 C 6.781529 3.628591 2.380279 4.904678 4.874105 20 C 5.605196 4.087889 1.380768 3.785767 3.912286 21 C 2.830450 5.850351 2.894002 2.408328 2.696360 22 C 1.790396 6.716467 4.206062 2.886554 2.994277 23 C 1.698853 8.486097 6.642875 4.471482 4.396560 24 C 2.575514 8.616954 6.100009 4.932279 4.896205 25 C 4.011058 9.847472 7.101540 6.395447 6.336116 26 C 4.700104 10.925463 8.461636 7.346321 7.251865 27 C 6.082070 12.105784 9.476572 8.689228 8.587744 28 C 6.793519 12.319336 9.329945 9.183313 9.100938 29 C 6.343182 11.380179 8.119146 8.448734 8.396523 30 C 5.032684 10.120001 6.916147 7.062335 7.026158 31 C 8.220532 13.631826 10.575249 10.610838 10.521322 32 H 8.342028 5.909624 5.522061 5.653897 6.213867 33 H 4.993549 6.081888 5.629947 2.761145 3.488307 34 H 4.812132 2.562915 4.547069 2.458640 2.022374 35 H 8.135585 2.602086 4.554220 6.134617 5.852192 36 H 3.777403 6.127529 2.220697 3.386375 3.655447 37 H 2.429823 9.261595 7.710838 5.246488 5.127649 38 H 4.407866 10.957541 8.849335 7.190171 7.080109 39 H 6.765253 12.959348 10.503010 9.471302 9.352700 40 H 7.178127 11.737164 8.247146 9.078422 9.040449 41 H 4.989969 9.453438 5.975349 6.634030 6.631946 42 H 4.939333 6.251161 2.348205 3.314710 4.082152 43 H 3.891933 6.758592 3.899649 2.545012 3.487675 6 7 8 9 10 6 N 0.000000 7 N 2.271155 0.000000 8 N 2.198486 1.363806 0.000000 9 N 8.044210 6.977255 6.048316 0.000000 10 N 15.606600 14.416727 13.560963 7.627323 0.000000 11 C 1.365038 1.323967 2.093038 8.057608 15.580551 12 C 1.323740 2.218475 1.352606 6.815266 14.346815 13 C 3.612884 2.448795 1.449287 4.674711 12.128825 14 C 4.389856 3.430274 2.506380 3.796640 11.413968 15 C 4.561616 3.364727 2.991432 4.689502 12.128709 16 C 4.557504 3.911056 3.606060 5.628832 12.993880 17 C 5.283529 4.543011 4.602501 6.674562 13.790063 18 C 5.985314 4.769581 5.097371 6.923588 13.772271 19 C 5.951694 4.300186 4.654867 6.200014 12.988782 20 C 5.277470 3.568690 3.633585 5.087694 12.180476 21 C 5.814095 4.650099 3.794553 2.386654 9.960325 22 C 6.773168 5.877556 4.862777 1.345162 8.930297 23 C 8.489972 8.011795 6.828949 2.312322 7.791505 24 C 8.901604 8.063386 7.018244 1.345299 6.878061 25 C 10.325313 9.372829 8.383227 2.446088 5.402303 26 C 11.318383 10.538951 9.469995 3.729641 4.841928 27 C 12.639389 11.763213 10.739415 4.874410 3.516098 28 C 13.055413 11.952716 11.044962 5.079399 2.596642 29 C 12.211154 10.943469 10.134308 4.231017 3.518595 30 C 10.841107 9.620590 8.781891 2.843145 4.843088 31 C 14.461180 13.306107 12.429196 6.480584 1.163747 32 H 2.156187 2.102511 3.135715 9.014708 16.505586 33 H 2.152305 3.245385 2.138467 6.594701 14.029692 34 H 4.368450 4.261490 3.724685 5.829504 13.219356 35 H 6.821298 5.665987 6.106141 7.850843 14.450233 36 H 6.326924 4.811897 4.211742 2.560597 9.753070 37 H 9.204111 8.906703 7.672897 3.347842 7.725778 38 H 11.161121 10.596520 9.443299 4.087566 5.639783 39 H 13.431685 12.664928 11.593775 5.836736 3.497934 40 H 12.711564 11.289381 10.585956 4.867919 3.501524 41 H 10.255646 8.880425 8.146838 2.481511 5.659770 42 H 4.218343 2.507075 2.056522 4.784294 12.004638 43 H 3.991551 3.241586 2.081524 4.536958 11.814349 11 12 13 14 15 11 C 0.000000 12 C 2.097162 0.000000 13 C 3.485858 2.534204 0.000000 14 C 4.369292 3.300848 1.558960 0.000000 15 C 4.254166 3.831227 2.579256 1.573459 0.000000 16 C 4.425592 4.039436 3.615157 2.580270 1.401511 17 C 4.942295 5.050840 4.761622 3.854042 2.405739 18 C 5.343096 5.808016 5.146076 4.386889 2.813464 19 C 5.164373 5.633796 4.462798 3.871042 2.426005 20 C 4.619198 4.716995 3.185866 2.597610 1.398647 21 C 5.724961 4.674858 2.502883 1.484638 2.454703 22 C 6.874017 5.537981 3.568254 2.581680 3.654453 23 C 8.863124 7.192639 5.639217 4.763548 5.902772 24 C 9.067897 7.623302 5.685044 4.818057 5.814609 25 C 10.432805 9.049876 7.005465 6.189102 7.091562 26 C 11.539720 10.017389 8.129568 7.329455 8.305222 27 C 12.807959 11.342109 9.366713 8.591027 9.503498 28 C 13.080145 11.788564 9.627741 8.875753 9.658011 29 C 12.120594 10.984897 8.704551 7.965597 8.641637 30 C 10.776138 9.613756 7.361404 6.589656 7.308909 31 C 14.455672 13.198382 11.002367 10.272745 11.014181 32 H 1.081383 3.140403 4.473706 5.328612 5.011299 33 H 3.156545 1.079718 2.864878 3.405914 4.217513 34 H 4.561138 3.807600 3.849535 2.806208 2.180818 35 H 6.134188 6.767465 6.219706 5.471204 3.898017 36 H 6.011983 5.288999 2.911276 2.196301 2.686271 37 H 9.685421 7.907685 6.551149 5.711273 6.866984 38 H 11.509135 9.850338 8.175033 7.377829 8.443662 39 H 13.671067 12.122866 10.246689 9.478426 10.434487 40 H 12.512763 11.526443 9.155137 8.456403 9.010349 41 H 10.079125 9.078362 6.728646 5.978287 6.573913 42 H 3.756676 3.344495 1.087216 2.182486 2.839860 43 H 4.117527 2.780075 1.092401 2.160782 3.509930 16 17 18 19 20 16 C 0.000000 17 C 1.390255 0.000000 18 C 2.440365 1.399460 0.000000 19 C 2.793409 2.388711 1.383983 0.000000 20 C 2.400231 2.732822 2.385224 1.369151 0.000000 21 C 3.576901 4.713879 5.020907 4.298871 3.021221 22 C 4.540626 5.715785 6.140862 5.525912 4.324235 23 C 6.508913 7.707346 8.309003 7.851959 6.713229 24 C 6.610481 7.701880 8.074291 7.451868 6.352192 25 C 7.918970 8.921986 9.174362 8.490589 7.466997 26 C 9.043886 10.082654 10.428059 9.813331 8.782137 27 C 10.272438 11.249000 11.503780 10.844926 9.868986 28 C 10.513697 11.389925 11.474610 10.722360 9.826167 29 C 9.569119 10.381890 10.352643 9.529936 8.674483 30 C 8.240877 9.110481 9.149352 8.345146 7.422064 31 C 11.876128 12.704775 12.728230 11.956334 11.111900 32 H 5.086613 5.350377 5.607446 5.499811 5.185643 33 H 4.359558 5.512852 6.416882 6.292919 5.292261 34 H 1.082551 2.132437 3.405068 3.874560 3.400886 35 H 3.406287 2.145739 1.088931 2.178513 3.389356 36 H 3.964518 4.882054 4.880031 3.925370 2.708487 37 H 7.370798 8.575734 9.254900 8.866776 7.742712 38 H 9.086461 10.192573 10.675317 10.149141 9.077105 39 H 11.152334 12.152831 12.467945 11.851536 10.864957 40 H 9.983129 10.699155 10.530266 9.643918 8.878057 41 H 7.576957 8.378876 8.304748 7.427905 6.542860 42 H 4.074066 5.032277 5.119593 4.191987 2.939633 43 H 4.482161 5.720775 6.187297 5.509443 4.195505 21 22 23 24 25 21 C 0.000000 22 C 1.384338 0.000000 23 C 3.812244 2.442874 0.000000 24 C 3.544706 2.237831 1.404741 0.000000 25 C 4.824395 3.621794 2.560082 1.475970 0.000000 26 C 6.048152 4.752296 3.027930 2.515718 1.405305 27 C 7.248555 6.012037 4.415890 3.788335 2.428682 28 C 7.444344 6.358791 5.234179 4.281445 2.805661 29 C 6.493983 5.569837 4.984200 3.769658 2.428698 30 C 5.125031 4.182465 3.806711 2.488398 1.405920 31 C 8.826894 7.775717 6.641648 5.714322 4.238557 32 H 6.658672 7.860389 9.907030 10.068065 11.413936 33 H 4.677387 5.292567 6.633248 7.236956 8.684118 34 H 3.899975 4.641181 6.315891 6.645341 8.018579 35 H 6.055510 7.136140 9.254850 8.987407 10.027213 36 H 1.083990 2.089002 4.476043 3.882110 4.940483 37 H 4.858779 3.505366 1.080664 2.237677 2.944939 38 H 6.232698 4.868243 2.720723 2.752452 2.169526 39 H 8.183629 6.900555 5.068101 4.663202 3.411361 40 H 6.972329 6.209216 5.929232 4.636919 3.411842 41 H 4.494679 3.793031 4.082644 2.679154 2.152290 42 H 2.708214 3.896722 6.115381 5.920361 7.114655 43 H 2.762235 3.465215 5.203619 5.370612 6.685208 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417302 1.405074 0.000000 29 C 2.796573 2.433081 1.405661 0.000000 30 C 2.421937 2.796426 2.417134 1.388029 0.000000 31 C 3.726803 2.457653 1.432896 2.459536 3.727428 32 H 12.551608 13.803938 14.028719 13.026347 11.695860 33 H 9.538321 10.891234 11.453486 10.759678 9.389309 34 H 9.029482 10.313311 10.694565 9.862659 8.514258 35 H 11.277052 12.307720 12.225963 11.087508 9.938123 36 H 6.273545 7.347535 7.337443 6.239115 4.937005 37 H 2.890872 4.227545 5.280965 5.317076 4.325877 38 H 1.084072 2.131272 3.391552 3.880517 3.412405 39 H 2.149607 1.084050 2.160875 3.415061 3.880467 40 H 3.880770 3.414893 2.161182 1.084207 2.149465 41 H 3.400896 3.879629 3.401593 2.147002 1.083246 42 H 8.324807 9.475760 9.585116 8.559128 7.270351 43 H 7.702467 8.953057 9.310041 8.493037 7.165943 31 32 33 34 35 31 C 0.000000 32 H 15.390562 0.000000 33 H 12.874070 4.171120 0.000000 34 H 12.084022 5.293178 3.905993 0.000000 35 H 13.436778 6.253953 7.399839 4.271842 0.000000 36 H 8.657411 6.852861 5.460169 4.524576 5.861315 37 H 6.615866 10.744274 7.243460 7.070677 10.186313 38 H 4.587016 12.549805 9.268260 8.943562 11.552275 39 H 2.679198 14.685649 11.606469 11.125427 13.273228 40 H 2.681507 13.369256 11.388024 10.376780 11.207703 41 H 4.603676 10.953972 8.965212 7.963670 9.079856 42 H 10.910119 4.600025 3.844945 4.543082 6.155073 43 H 10.686482 5.144279 2.780559 4.539377 7.268748 36 37 38 39 40 36 H 0.000000 37 H 5.553924 0.000000 38 H 6.630161 2.217927 0.000000 39 H 8.348700 4.668264 2.452870 0.000000 40 H 6.560024 6.341948 4.964681 4.310062 0.000000 41 H 4.127724 4.811463 4.306959 4.963677 2.478656 42 H 2.692986 7.089767 8.500709 10.409276 8.893161 43 H 3.312459 6.035467 7.669855 9.776446 9.021252 41 42 43 41 H 0.000000 42 H 6.530648 0.000000 43 H 6.653378 1.781717 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098687 0.0577988 0.0546338 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4610791407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000126 0.000077 -0.000055 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1995. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3017 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1995. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 6 cycles NFock= 6 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 -0.000001093 0.000001076 0.000000469 2 9 -0.000000917 0.000000545 -0.000000272 3 9 -0.000002974 -0.000002175 -0.000003551 4 8 0.000003928 -0.000000881 0.000000303 5 1 -0.000004685 0.000000172 -0.000000320 6 7 -0.000001887 -0.000000351 -0.000003271 7 7 0.000001791 0.000000480 -0.000000241 8 7 -0.000000925 -0.000001385 -0.000003067 9 7 0.000000509 0.000000209 0.000000544 10 7 0.000001722 -0.000001206 -0.000001507 11 6 -0.000001554 0.000000753 0.000001467 12 6 0.000000833 0.000001448 0.000002704 13 6 -0.000001307 0.000000230 0.000001531 14 6 -0.000006320 0.000004349 -0.000000854 15 6 0.000002358 -0.000003876 0.000000497 16 6 0.000000632 0.000000430 0.000000437 17 6 -0.000000467 0.000004920 0.000001885 18 6 0.000000144 -0.000002774 -0.000000510 19 6 -0.000002636 0.000000037 -0.000001545 20 6 0.000004995 0.000003819 0.000006107 21 6 0.000001858 -0.000002155 -0.000001496 22 6 0.000001014 -0.000001032 0.000000640 23 6 0.000001247 -0.000001121 -0.000002702 24 6 -0.000000980 0.000001116 0.000003134 25 6 0.000000963 0.000000895 -0.000001590 26 6 0.000000347 0.000000565 0.000000129 27 6 0.000000730 0.000001566 -0.000000935 28 6 0.000001367 -0.000001782 -0.000001718 29 6 0.000000774 -0.000001362 0.000001391 30 6 0.000000915 -0.000001510 -0.000000409 31 6 0.000000248 0.000001272 0.000004005 32 1 -0.000000547 -0.000000241 -0.000001075 33 1 -0.000000883 -0.000000831 -0.000000471 34 1 -0.000001301 -0.000000265 -0.000001288 35 1 -0.000000495 0.000001489 0.000000259 36 1 -0.000000667 0.000000468 0.000000980 37 1 -0.000000188 -0.000000950 0.000000256 38 1 0.000000365 -0.000001406 -0.000000431 39 1 0.000000600 -0.000000919 0.000000740 40 1 0.000000919 0.000000317 0.000000661 41 1 0.000000715 0.000000177 -0.000000004 42 1 -0.000000361 0.000000839 -0.000000612 43 1 0.000001213 -0.000000950 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005239 RMS 0.000000872 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.93D-09 DEPred=-1.44D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.08D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00240 0.00368 0.00813 0.01022 Eigenvalues --- 0.01208 0.01474 0.01484 0.01628 0.01733 Eigenvalues --- 0.01752 0.01763 0.01946 0.02015 0.02018 Eigenvalues --- 0.02042 0.02083 0.02088 0.02102 0.02127 Eigenvalues --- 0.02130 0.02152 0.02159 0.02165 0.02222 Eigenvalues --- 0.02256 0.02267 0.02344 0.02419 0.02450 Eigenvalues --- 0.02477 0.03625 0.04336 0.04687 0.05509 Eigenvalues --- 0.05816 0.06359 0.06496 0.07316 0.07540 Eigenvalues --- 0.08007 0.08166 0.09500 0.12594 0.13315 Eigenvalues --- 0.15690 0.15782 0.15961 0.15989 0.15998 Eigenvalues --- 0.16003 0.16006 0.16012 0.16100 0.16268 Eigenvalues --- 0.16367 0.17598 0.19250 0.21180 0.22042 Eigenvalues --- 0.22721 0.22982 0.23318 0.23657 0.23838 Eigenvalues --- 0.23919 0.24071 0.24458 0.24829 0.24988 Eigenvalues --- 0.25019 0.25097 0.25240 0.25781 0.26014 Eigenvalues --- 0.26648 0.27702 0.31312 0.32897 0.33508 Eigenvalues --- 0.34414 0.34666 0.35006 0.35111 0.35294 Eigenvalues --- 0.35380 0.35396 0.35527 0.35572 0.35745 Eigenvalues --- 0.35903 0.35969 0.36499 0.37168 0.38708 Eigenvalues --- 0.38884 0.39999 0.40750 0.41250 0.41922 Eigenvalues --- 0.42556 0.44093 0.44329 0.44767 0.45295 Eigenvalues --- 0.45778 0.46001 0.46092 0.46674 0.48036 Eigenvalues --- 0.48607 0.50269 0.50321 0.50749 0.51071 Eigenvalues --- 0.52442 0.53403 0.54513 0.54939 0.57684 Eigenvalues --- 0.58745 0.64283 1.26138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.30493636D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.73745129D-04 Quartic linear search produced a step of 0.48886. Iteration 1 RMS(Cart)= 0.00015678 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 3.38336 -0.00000 0.00000 -0.00000 0.00000 3.38336 R2 3.21037 -0.00000 -0.00001 -0.00000 -0.00001 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60927 -0.00001 0.00001 -0.00001 -0.00000 2.60927 R5 1.83133 0.00000 0.00000 0.00000 0.00000 1.83133 R6 2.68311 0.00000 0.00001 0.00000 0.00001 2.68313 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50194 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55606 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73875 0.00000 0.00000 0.00000 0.00001 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54225 -0.00000 -0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 -0.00000 0.00000 0.00000 2.04037 R18 2.94601 0.00000 0.00000 0.00000 0.00001 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R21 2.97341 -0.00000 -0.00002 -0.00001 -0.00003 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 0.00000 -0.00000 0.00000 -0.00000 2.64847 R24 2.64306 0.00000 0.00000 0.00000 0.00001 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04572 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64460 -0.00000 -0.00000 -0.00001 -0.00001 2.64459 R28 2.61535 -0.00000 0.00000 -0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58732 0.00000 -0.00000 0.00000 0.00000 2.58732 R31 2.61602 0.00000 -0.00000 0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00001 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78918 -0.00000 -0.00000 -0.00000 -0.00000 2.78918 R36 2.65564 -0.00000 -0.00000 0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 -0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 0.00000 2.62438 R39 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 -0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R42 2.65632 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70778 0.00000 0.00000 0.00000 0.00000 2.70778 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 -0.00000 0.00000 0.00000 1.55041 A2 1.90653 -0.00000 -0.00000 -0.00001 -0.00001 1.90652 A3 1.78904 -0.00000 -0.00000 0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 0.00000 -0.00000 -0.00000 -0.00000 1.91130 A6 2.11191 -0.00000 -0.00000 -0.00000 -0.00000 2.11191 A7 2.25967 -0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15020 -0.00000 -0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00001 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 0.00000 2.21396 A14 2.14141 0.00000 -0.00000 0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87595 -0.00000 -0.00001 -0.00001 -0.00001 1.87594 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91718 -0.00000 -0.00000 -0.00000 -0.00001 1.91717 A19 1.88272 0.00000 0.00000 0.00001 0.00001 1.88273 A20 1.91392 0.00000 -0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 -0.00000 -0.00000 -0.00000 1.83140 A22 1.95072 -0.00000 -0.00000 -0.00000 -0.00000 1.95072 A23 1.95493 -0.00000 -0.00000 -0.00001 -0.00001 1.95492 A24 1.93476 -0.00000 -0.00000 -0.00000 -0.00001 1.93476 A25 1.93062 -0.00000 -0.00001 -0.00001 -0.00002 1.93060 A26 1.86296 0.00000 0.00002 0.00002 0.00004 1.86300 A27 2.09769 0.00000 0.00001 0.00000 0.00001 2.09770 A28 2.12480 -0.00000 -0.00000 -0.00000 -0.00000 2.12480 A29 2.05953 -0.00000 -0.00001 -0.00000 -0.00001 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13390 0.00000 -0.00001 0.00000 -0.00000 2.13390 A32 2.07060 -0.00000 0.00000 -0.00001 -0.00000 2.07059 A33 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12992 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 A37 2.07032 0.00000 -0.00000 0.00000 0.00000 2.07032 A38 2.14799 -0.00000 0.00000 -0.00000 0.00000 2.14800 A39 2.09575 0.00000 -0.00000 0.00001 0.00000 2.09575 A40 2.05273 0.00000 -0.00001 0.00000 -0.00000 2.05273 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13707 -0.00000 0.00001 -0.00001 0.00000 2.13707 A43 2.23831 0.00000 -0.00000 0.00000 0.00000 2.23831 A44 2.03622 0.00000 -0.00000 0.00000 0.00000 2.03623 A45 2.00865 -0.00000 0.00000 -0.00001 -0.00001 2.00864 A46 1.96083 0.00000 -0.00000 -0.00000 -0.00000 1.96082 A47 2.19311 -0.00000 -0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 -0.00000 0.00000 0.00000 2.23271 A52 1.99734 -0.00000 -0.00000 -0.00000 -0.00001 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18868 0.00000 -0.00000 0.00001 0.00001 2.18869 A55 2.12282 -0.00000 -0.00000 0.00000 0.00000 2.12282 A56 2.08384 0.00000 -0.00000 0.00000 0.00000 2.08384 A57 2.07653 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 -0.00000 -0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 -0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 -0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 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-0.00002 1.27642 D8 0.00241 -0.00000 0.00000 0.00000 0.00000 0.00241 D9 3.13682 -0.00000 -0.00000 -0.00000 -0.00000 3.13681 D10 -0.00427 0.00000 0.00001 -0.00000 0.00001 -0.00427 D11 3.13665 -0.00000 -0.00000 -0.00000 -0.00001 3.13664 D12 -0.00308 0.00000 0.00001 0.00000 0.00002 -0.00306 D13 -3.12050 0.00000 0.00000 0.00001 0.00001 -3.12049 D14 0.00040 -0.00000 -0.00001 -0.00000 -0.00001 0.00039 D15 -3.13414 -0.00000 -0.00000 0.00000 -0.00000 -3.13414 D16 0.00488 -0.00000 -0.00001 -0.00000 -0.00002 0.00487 D17 -3.13607 -0.00000 -0.00000 0.00000 -0.00000 -3.13607 D18 3.11963 -0.00000 0.00000 -0.00001 -0.00001 3.11963 D19 -0.02132 0.00000 0.00001 -0.00000 0.00001 -0.02131 D20 1.79282 0.00000 0.00005 0.00003 0.00008 1.79290 D21 -0.32311 0.00000 0.00005 0.00004 0.00009 -0.32302 D22 -2.39777 0.00000 0.00006 0.00004 0.00010 -2.39768 D23 -1.31925 0.00000 0.00003 0.00003 0.00007 -1.31919 D24 2.84800 0.00000 0.00004 0.00004 0.00008 2.84808 D25 0.77334 0.00000 0.00004 0.00004 0.00008 0.77342 D26 0.01023 0.00000 0.00001 -0.00001 0.00000 0.01024 D27 -3.08595 -0.00000 0.00000 -0.00002 -0.00002 -3.08597 D28 -0.01000 0.00000 -0.00000 0.00001 0.00001 -0.01000 D29 3.14020 0.00000 -0.00001 -0.00000 -0.00001 3.14019 D30 1.12748 0.00000 -0.00000 0.00005 0.00005 1.12752 D31 -0.98118 0.00000 0.00000 0.00005 0.00005 -0.98113 D32 -3.04423 -0.00000 -0.00002 0.00003 0.00002 -3.04421 D33 -3.06336 -0.00000 -0.00001 0.00004 0.00003 -3.06334 D34 1.11116 0.00000 -0.00000 0.00004 0.00004 1.11120 D35 -0.95189 -0.00000 -0.00002 0.00002 0.00000 -0.95189 D36 -0.97796 0.00000 -0.00001 0.00004 0.00003 -0.97793 D37 -3.08663 0.00000 -0.00000 0.00004 0.00004 -3.08659 D38 1.13351 -0.00000 -0.00002 0.00003 0.00000 1.13352 D39 -0.04155 -0.00000 -0.00000 -0.00003 -0.00004 -0.04158 D40 -3.13020 -0.00000 -0.00001 -0.00003 -0.00004 -3.13024 D41 1.99492 0.00000 -0.00001 -0.00004 -0.00005 1.99487 D42 -1.09373 0.00000 -0.00001 -0.00004 -0.00005 -1.09378 D43 -2.18456 -0.00000 -0.00001 -0.00004 -0.00005 -2.18461 D44 1.00998 -0.00000 -0.00002 -0.00004 -0.00005 1.00992 D45 0.12291 -0.00000 0.00007 0.00002 0.00009 0.12299 D46 -3.01589 -0.00000 0.00005 0.00001 0.00006 -3.01583 D47 -1.91354 0.00000 0.00008 0.00003 0.00011 -1.91343 D48 1.23084 -0.00000 0.00006 0.00002 0.00008 1.23093 D49 2.26329 0.00000 0.00008 0.00003 0.00010 2.26339 D50 -0.87551 0.00000 0.00006 0.00002 0.00007 -0.87544 D51 -3.11037 -0.00000 -0.00000 -0.00000 -0.00001 -3.11038 D52 -0.02581 -0.00000 0.00001 -0.00000 0.00001 -0.02579 D53 -0.01977 -0.00000 -0.00000 -0.00000 -0.00000 -0.01978 D54 3.06480 -0.00000 0.00002 -0.00000 0.00002 3.06481 D55 0.05324 0.00000 -0.00002 0.00003 0.00001 0.05325 D56 -3.13074 -0.00000 0.00001 -0.00000 0.00000 -3.13074 D57 -3.03653 0.00000 -0.00002 0.00003 0.00001 -3.03652 D58 0.06268 -0.00000 0.00000 -0.00000 0.00000 0.06268 D59 -3.13861 -0.00000 -0.00000 0.00000 0.00000 -3.13861 D60 -0.05096 0.00000 0.00000 0.00001 0.00001 -0.05094 D61 0.05792 -0.00000 -0.00002 -0.00000 -0.00002 0.05790 D62 -3.13761 0.00000 -0.00002 0.00001 -0.00001 -3.13762 D63 -3.11643 0.00000 -0.00000 -0.00000 -0.00001 -3.11644 D64 0.08102 0.00000 -0.00001 0.00000 -0.00000 0.08101 D65 0.07982 -0.00000 -0.00000 -0.00001 -0.00002 0.07981 D66 -3.00592 -0.00000 -0.00001 -0.00001 -0.00001 -3.00593 D67 -0.03687 0.00000 0.00001 0.00000 0.00001 -0.03686 D68 3.04621 0.00000 0.00001 -0.00000 0.00001 3.04622 D69 3.06428 -0.00000 0.00002 -0.00003 -0.00002 3.06426 D70 -0.03399 -0.00000 -0.00001 0.00000 -0.00000 -0.03400 D71 0.06704 -0.00000 -0.00005 -0.00003 -0.00007 0.06697 D72 -3.12624 -0.00000 -0.00004 -0.00002 -0.00005 -3.12629 D73 -3.07731 -0.00000 -0.00003 -0.00002 -0.00004 -3.07736 D74 0.01259 -0.00000 -0.00001 -0.00001 -0.00002 0.01257 D75 0.00515 -0.00000 -0.00001 -0.00001 -0.00001 0.00514 D76 3.13761 -0.00000 -0.00000 0.00000 0.00000 3.13761 D77 -3.12976 0.00000 0.00001 -0.00003 -0.00002 -3.12978 D78 0.00269 0.00000 0.00001 -0.00001 -0.00000 0.00269 D79 -3.09264 -0.00000 0.00004 -0.00024 -0.00020 -3.09284 D80 0.04908 -0.00000 0.00004 -0.00023 -0.00020 0.04888 D81 0.05858 -0.00000 0.00004 -0.00025 -0.00021 0.05836 D82 -3.08289 -0.00000 0.00003 -0.00025 -0.00021 -3.08310 D83 -3.13937 0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D84 0.00650 -0.00000 0.00000 -0.00002 -0.00002 0.00648 D85 0.00210 -0.00000 0.00000 -0.00001 -0.00001 0.00209 D86 -3.13521 -0.00000 0.00000 -0.00003 -0.00002 -3.13524 D87 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00191 0.00000 -0.00000 0.00001 0.00001 -0.00190 D90 3.14072 0.00000 -0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 -0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13665 0.00000 -0.00000 0.00002 0.00002 3.13667 D94 -0.00347 0.00000 -0.00000 0.00002 0.00001 -0.00346 D95 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 -0.00000 0.00001 0.00001 3.13933 D98 -0.00176 0.00000 -0.00000 0.00001 0.00001 -0.00175 D99 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00001 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000757 0.000006 NO RMS Displacement 0.000157 0.000004 NO Predicted change in Energy=-6.890583D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177863 5.329217 7.730235 2 9 0 -0.352559 7.442818 1.382561 3 9 0 2.911109 10.177822 4.807650 4 8 0 2.682666 5.922014 5.015275 5 1 0 1.733456 5.730328 4.977719 6 7 0 5.247929 6.055632 1.650938 7 7 0 4.962001 8.134405 2.519900 8 7 0 4.760505 7.181949 3.474992 9 7 0 1.860838 7.715361 8.755997 10 7 0 -0.062276 9.163240 15.993489 11 6 0 5.249971 7.406151 1.452377 12 6 0 4.932777 5.954862 2.932662 13 6 0 4.388252 7.547617 4.827085 14 6 0 2.872798 7.325354 5.117545 15 6 0 1.983360 8.111501 4.084783 16 6 0 1.174358 7.414399 3.177151 17 6 0 0.426955 8.132334 2.250452 18 6 0 0.410596 9.531598 2.234010 19 6 0 1.240650 10.206261 3.112220 20 6 0 2.017343 9.506961 3.996698 21 6 0 2.518099 7.838130 6.464914 22 6 0 2.178787 7.114517 7.595241 23 6 0 1.753567 5.487965 9.367570 24 6 0 1.629731 6.834931 9.746584 25 6 0 1.268519 7.314005 11.095100 26 6 0 1.077099 6.424800 12.166340 27 6 0 0.734903 6.895704 13.427219 28 6 0 0.578222 8.275902 13.638717 29 6 0 0.769177 9.174229 12.574560 30 6 0 1.110817 8.693123 11.318198 31 6 0 0.224858 8.765791 14.938078 32 1 0 5.475418 7.864087 0.499036 33 1 0 4.818759 5.044446 3.501815 34 1 0 1.149694 6.332856 3.137479 35 1 0 -0.289910 10.037301 1.571191 36 1 0 2.519191 8.914697 6.591555 37 1 0 1.607372 4.609551 9.979821 38 1 0 1.197173 5.356376 12.027542 39 1 0 0.589777 6.202789 14.248177 40 1 0 0.648669 10.239232 12.738116 41 1 0 1.258604 9.380719 10.494309 42 1 0 4.640148 8.596496 4.962887 43 1 0 4.957731 6.938531 5.532811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152853 0.000000 3 F 5.708601 5.464706 0.000000 4 O 2.824401 4.972127 4.266989 0.000000 5 H 2.816866 4.495468 4.603911 0.969100 0.000000 6 N 6.849149 5.775965 5.693682 4.232870 4.850239 7 N 6.539732 5.478721 3.689920 4.039423 4.716351 8 N 5.311286 5.530799 3.764505 2.877034 3.678101 9 N 2.616559 7.703308 4.770349 4.229006 4.269891 10 N 9.380795 14.714732 11.618666 11.771212 11.677189 11 C 7.291297 5.603085 4.940678 4.635511 5.253789 12 C 5.567557 5.705401 5.043423 3.066163 3.803726 13 C 4.270294 5.860974 3.016672 2.363688 3.220742 14 C 3.360602 4.936277 2.869508 1.419849 1.965136 15 C 4.590017 3.633959 2.377591 2.479657 2.555342 16 C 5.107405 2.356445 3.648471 2.807295 2.527989 17 C 6.399310 1.355105 4.110267 4.197379 3.861937 18 C 7.140850 2.381255 3.646065 5.091840 4.871093 19 C 6.781593 3.628588 2.380279 4.904671 4.874107 20 C 5.605231 4.087888 1.380766 3.785762 3.912282 21 C 2.830450 5.850407 2.893983 2.408326 2.696340 22 C 1.790397 6.716612 4.206043 2.886551 2.994282 23 C 1.698850 8.486317 6.642856 4.471475 4.396582 24 C 2.575517 8.617185 6.099993 4.932278 4.896221 25 C 4.011060 9.847736 7.101519 6.395445 6.336131 26 C 4.700108 10.925666 8.461624 7.346317 7.251854 27 C 6.082075 12.106018 9.476557 8.689226 8.587739 28 C 6.793523 12.319648 9.329919 9.183312 9.100956 29 C 6.343185 11.380550 8.119111 8.448735 8.396564 30 C 5.032685 10.120356 6.916113 7.062335 7.026202 31 C 8.220539 13.632157 10.575223 10.610838 10.521343 32 H 8.342043 5.909602 5.522066 5.653983 6.214001 33 H 4.993493 6.081607 5.629909 2.761083 3.488240 34 H 4.812259 2.562912 4.547067 2.458641 2.022449 35 H 8.135710 2.602085 4.554221 6.134615 5.852218 36 H 3.777402 6.127560 2.220676 3.386374 3.655415 37 H 2.429818 9.261836 7.710819 5.246478 5.127677 38 H 4.407872 10.957669 8.849336 7.190168 7.080074 39 H 6.765258 12.959543 10.503001 9.471298 9.352680 40 H 7.178131 11.737590 8.247103 9.078424 9.040506 41 H 4.989971 9.453849 5.975302 6.634034 6.632014 42 H 4.939249 6.251147 2.348248 3.314715 4.082157 43 H 3.891816 6.758555 3.899684 2.545009 3.487669 6 7 8 9 10 6 N 0.000000 7 N 2.271155 0.000000 8 N 2.198487 1.363808 0.000000 9 N 8.044188 6.977228 6.048274 0.000000 10 N 15.606546 14.416638 13.560882 7.627320 0.000000 11 C 1.365040 1.323966 2.093040 8.057587 15.580478 12 C 1.323742 2.218475 1.352605 6.815233 14.346757 13 C 3.612889 2.448797 1.449290 4.674646 12.128728 14 C 4.389853 3.430320 2.506389 3.796643 11.413967 15 C 4.561536 3.364772 2.991396 4.689582 12.128811 16 C 4.557363 3.911091 3.605995 5.628974 12.994084 17 C 5.283360 4.543044 4.602432 6.674728 13.790329 18 C 5.985157 4.769609 5.097312 6.923744 13.772529 19 C 5.951584 4.300219 4.654831 6.200116 12.988942 20 C 5.277399 3.568732 3.633565 5.087755 12.180557 21 C 5.814089 4.650115 3.794548 2.386656 9.960321 22 C 6.773153 5.877545 4.862743 1.345162 8.930297 23 C 8.489948 8.011758 6.828890 2.312320 7.791517 24 C 8.901581 8.063350 7.018193 1.345299 6.878062 25 C 10.325279 9.372775 8.383165 2.446085 5.402305 26 C 11.318383 10.538929 9.469968 3.729643 4.841931 27 C 12.639379 11.763177 10.739378 4.874410 3.516100 28 C 13.055367 11.952641 11.044887 5.079396 2.596644 29 C 12.211076 10.943363 10.134201 4.231009 3.518595 30 C 10.841031 9.620490 8.781785 2.843136 4.843089 31 C 14.461130 13.306025 12.429119 6.480583 1.163746 32 H 2.156186 2.102513 3.135718 9.014695 16.505513 33 H 2.152308 3.245384 2.138465 6.594658 14.029643 34 H 4.368316 4.261533 3.724625 5.829648 13.219567 35 H 6.821122 5.666006 6.106077 7.851022 14.450553 36 H 6.326923 4.811918 4.211754 2.560595 9.753057 37 H 9.204081 8.906658 7.672828 3.347843 7.725802 38 H 11.161160 10.596538 9.443314 4.087575 5.639784 39 H 13.431696 12.664911 11.593759 5.836738 3.497936 40 H 12.711461 11.289246 10.585824 4.867910 3.501521 41 H 10.255541 8.880295 8.146700 2.481498 5.659770 42 H 4.218340 2.507051 2.056517 4.784208 12.004506 43 H 3.991574 3.241568 2.081531 4.536865 11.814211 11 12 13 14 15 11 C 0.000000 12 C 2.097164 0.000000 13 C 3.485861 2.534208 0.000000 14 C 4.369318 3.300830 1.558965 0.000000 15 C 4.254155 3.831127 2.579242 1.573444 0.000000 16 C 4.425555 4.039275 3.615128 2.580263 1.401510 17 C 4.942241 5.050666 4.761597 3.854035 2.405743 18 C 5.343035 5.807863 5.146063 4.386881 2.813471 19 C 5.164334 5.633688 4.462797 3.871029 2.426008 20 C 4.619183 4.716920 3.185872 2.597597 1.398650 21 C 5.724968 4.674844 2.502870 1.484639 2.454730 22 C 6.874009 5.537951 3.568193 2.581681 3.654515 23 C 8.863101 7.192594 5.639126 4.763547 5.902845 24 C 9.067872 7.623265 5.684965 4.818062 5.814694 25 C 10.432764 9.049831 7.005378 6.189103 7.091653 26 C 11.539711 10.017381 8.129522 7.329464 8.305290 27 C 12.807936 11.342092 9.366657 8.591034 9.503573 28 C 13.080084 11.788511 9.627647 8.875752 9.658110 29 C 12.120502 10.984811 8.704421 7.965590 8.641756 30 C 10.776053 9.613670 7.361271 6.589648 7.309029 31 C 14.455605 13.198327 11.002272 10.272745 11.014283 32 H 1.081384 3.140404 4.473711 5.328649 5.011314 33 H 3.156547 1.079719 2.864880 3.405861 4.217365 34 H 4.561119 3.807433 3.849503 2.806208 2.180817 35 H 6.134113 6.767301 6.219692 5.471198 3.898025 36 H 6.011990 5.289000 2.911298 2.196305 2.686288 37 H 9.685392 7.907631 6.551047 5.711271 6.867059 38 H 11.509165 9.850369 8.175030 7.377848 8.443709 39 H 13.671064 12.122871 10.246656 9.478437 10.434550 40 H 12.512644 11.526333 9.154983 8.456390 9.010484 41 H 10.079011 9.078246 6.728477 5.978272 6.574056 42 H 3.756659 3.344499 1.087218 2.182487 2.839862 43 H 4.117526 2.780108 1.092402 2.160793 3.509919 16 17 18 19 20 16 C 0.000000 17 C 1.390256 0.000000 18 C 2.440365 1.399457 0.000000 19 C 2.793404 2.388705 1.383983 0.000000 20 C 2.400229 2.732820 2.385227 1.369151 0.000000 21 C 3.576950 4.713929 5.020951 4.298893 3.021232 22 C 4.540740 5.715910 6.140975 5.525981 4.324276 23 C 6.509064 7.707525 8.309164 7.852057 6.713283 24 C 6.610642 7.702072 8.074470 7.451982 6.352258 25 C 7.919145 8.922202 9.174566 8.490718 7.467068 26 C 9.044019 10.082817 10.428212 9.813424 8.782189 27 C 10.272587 11.249186 11.503957 10.845034 9.869044 28 C 10.513892 11.390174 11.474850 10.722511 9.826246 29 C 9.569350 10.382190 10.352935 9.530124 8.674581 30 C 8.241105 9.110771 9.149634 8.345329 7.422162 31 C 11.876329 12.705036 12.728483 11.956492 11.111981 32 H 5.086614 5.350364 5.607420 5.499798 5.185649 33 H 4.359328 5.512612 6.416678 6.292772 5.292152 34 H 1.082551 2.132438 3.405066 3.874555 3.400885 35 H 3.406288 2.145738 1.088932 2.178515 3.389360 36 H 3.964546 4.882081 4.880054 3.925376 2.708489 37 H 7.370956 8.575927 9.255075 8.866882 7.742769 38 H 9.086550 10.192676 10.675413 10.149199 9.077141 39 H 11.152459 12.152985 12.468090 11.851623 10.865005 40 H 9.983391 10.699499 10.530606 9.644139 8.878169 41 H 7.577223 8.379217 8.305084 7.428128 6.542979 42 H 4.074054 5.032270 5.119599 4.192005 2.939656 43 H 4.482131 5.720750 6.187287 5.509448 4.195517 21 22 23 24 25 21 C 0.000000 22 C 1.384337 0.000000 23 C 3.812243 2.442874 0.000000 24 C 3.544709 2.237835 1.404744 0.000000 25 C 4.824394 3.621795 2.560089 1.475968 0.000000 26 C 6.048161 4.752302 3.027935 2.515717 1.405305 27 C 7.248561 6.012042 4.415898 3.788335 2.428683 28 C 7.444341 6.358791 5.234189 4.281445 2.805663 29 C 6.493971 5.569832 4.984210 3.769657 2.428699 30 C 5.125019 4.182459 3.806720 2.488396 1.405919 31 C 8.826892 7.775718 6.641660 5.714324 4.238560 32 H 6.658687 7.860392 9.907019 10.068049 11.413902 33 H 4.677356 5.292521 6.633189 7.236911 8.684070 34 H 3.900027 4.641300 6.316054 6.645509 8.018760 35 H 6.055558 7.136267 9.255040 8.987616 10.027456 36 H 1.083990 2.088997 4.476040 3.882109 4.940477 37 H 4.858778 3.505366 1.080665 2.237681 2.944952 38 H 6.232718 4.868256 2.720724 2.752454 2.169527 39 H 8.183639 6.900562 5.068107 4.663202 3.411362 40 H 6.972312 6.209209 5.929243 4.636919 3.411843 41 H 4.494656 3.793021 4.082654 2.679153 2.152290 42 H 2.708190 3.896646 6.115272 5.920260 7.114541 43 H 2.762227 3.465129 5.203478 5.370493 6.685082 26 27 28 29 30 26 C 0.000000 27 C 1.388763 0.000000 28 C 2.417302 1.405072 0.000000 29 C 2.796572 2.433079 1.405661 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726805 2.457654 1.432898 2.459537 3.727430 32 H 12.551604 13.803918 14.028661 13.026261 11.695782 33 H 9.538312 10.891220 11.453438 10.759597 9.389223 34 H 9.029621 10.313467 10.694765 9.862895 8.514489 35 H 11.277236 12.307935 12.226257 11.087862 9.938460 36 H 6.273552 7.347538 7.337432 6.239091 4.936979 37 H 2.890880 4.227558 5.280985 5.317097 4.325896 38 H 1.084072 2.131272 3.391551 3.880516 3.412404 39 H 2.149608 1.084051 2.160874 3.415060 3.880467 40 H 3.880769 3.414890 2.161182 1.084207 2.149466 41 H 3.400895 3.879628 3.401593 2.147003 1.083246 42 H 8.324742 9.475681 9.584990 8.558958 7.270178 43 H 7.702398 8.952976 9.309907 8.492853 7.165754 31 32 33 34 35 31 C 0.000000 32 H 15.390497 0.000000 33 H 12.874022 4.171122 0.000000 34 H 12.084230 5.293197 3.905736 0.000000 35 H 13.437090 6.253909 7.399621 4.271842 0.000000 36 H 8.657400 6.852872 5.460160 4.524607 5.861342 37 H 6.615889 10.744258 7.243391 7.070848 10.186521 38 H 4.587017 12.549839 9.268290 8.943656 11.552391 39 H 2.679199 14.685649 11.606479 11.125558 13.273406 40 H 2.681506 13.369141 11.387920 10.377044 11.208119 41 H 4.603677 10.953866 8.965096 7.963937 9.080255 42 H 10.909989 4.600008 3.844957 4.543067 6.155078 43 H 10.686347 5.144274 2.780614 4.539340 7.268738 36 37 38 39 40 36 H 0.000000 37 H 5.553922 0.000000 38 H 6.630183 2.217920 0.000000 39 H 8.348709 4.668273 2.452869 0.000000 40 H 6.559990 6.341972 4.964681 4.310061 0.000000 41 H 4.127681 4.811484 4.306961 4.963677 2.478656 42 H 2.693004 7.089647 8.500694 10.409224 8.892957 43 H 3.312500 6.035309 7.669846 9.776397 9.021035 41 42 43 41 H 0.000000 42 H 6.530427 0.000000 43 H 6.653141 1.781719 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098746 0.0577980 0.0546334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593628195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000167 -0.000094 0.000044 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3017 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 0.000000895 -0.000000591 2 9 -0.000000883 0.000000596 -0.000000130 3 9 -0.000002623 -0.000001162 -0.000002481 4 8 0.000001775 0.000000883 0.000000138 5 1 -0.000002634 -0.000000060 -0.000000709 6 7 -0.000001945 0.000000127 -0.000001946 7 7 -0.000000899 0.000001215 0.000000337 8 7 0.000000345 -0.000000659 -0.000002238 9 7 0.000000022 0.000001039 0.000000857 10 7 0.000001662 -0.000000883 -0.000000530 11 6 0.000000053 -0.000001192 0.000001322 12 6 -0.000000562 0.000000711 0.000001403 13 6 -0.000000342 0.000001197 -0.000000099 14 6 -0.000001876 -0.000001168 0.000000689 15 6 -0.000001038 0.000000650 -0.000001389 16 6 -0.000000037 -0.000000789 0.000000954 17 6 0.000000069 0.000002872 0.000001860 18 6 -0.000000511 -0.000000654 0.000000171 19 6 -0.000001946 0.000000002 -0.000001410 20 6 0.000004769 0.000001878 0.000004327 21 6 0.000000859 0.000000020 -0.000000253 22 6 -0.000000031 -0.000002271 0.000000229 23 6 -0.000000312 -0.000000708 -0.000000540 24 6 0.000000479 0.000000354 0.000000120 25 6 0.000000915 0.000000185 -0.000000820 26 6 0.000000146 0.000000256 0.000000895 27 6 0.000000976 -0.000000047 -0.000001087 28 6 0.000001205 -0.000000576 -0.000000475 29 6 0.000000849 -0.000001099 0.000000655 30 6 0.000000581 -0.000000202 0.000000216 31 6 0.000000415 0.000000459 0.000001817 32 1 -0.000000681 0.000000064 -0.000000483 33 1 -0.000000619 -0.000000785 -0.000000795 34 1 -0.000000725 0.000000099 -0.000000983 35 1 -0.000000014 0.000001323 0.000000395 36 1 0.000000010 -0.000000049 0.000000786 37 1 -0.000000103 -0.000000462 0.000000099 38 1 0.000000389 -0.000000946 -0.000000379 39 1 0.000000668 -0.000000683 0.000000377 40 1 0.000000961 0.000000088 0.000000477 41 1 0.000000648 -0.000000071 0.000000190 42 1 -0.000000402 0.000000282 -0.000000397 43 1 0.000000129 -0.000000730 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004769 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003887 RMS 0.000000538 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= -7.66D-10 DEPred=-6.89D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.56D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00069 0.00241 0.00350 0.00748 0.00997 Eigenvalues --- 0.01204 0.01476 0.01478 0.01625 0.01734 Eigenvalues --- 0.01751 0.01764 0.01948 0.02014 0.02018 Eigenvalues --- 0.02049 0.02083 0.02088 0.02127 0.02130 Eigenvalues --- 0.02139 0.02144 0.02159 0.02165 0.02222 Eigenvalues --- 0.02248 0.02283 0.02334 0.02418 0.02450 Eigenvalues --- 0.02481 0.03619 0.04378 0.04726 0.05521 Eigenvalues --- 0.05746 0.06384 0.06465 0.07334 0.07591 Eigenvalues --- 0.08065 0.08166 0.09492 0.12604 0.13243 Eigenvalues --- 0.15527 0.15751 0.15959 0.15983 0.15995 Eigenvalues --- 0.15999 0.16004 0.16010 0.16034 0.16153 Eigenvalues --- 0.16335 0.17208 0.19281 0.21243 0.22049 Eigenvalues --- 0.22739 0.22999 0.23490 0.23653 0.23860 Eigenvalues --- 0.23899 0.24072 0.24349 0.24753 0.25001 Eigenvalues --- 0.25029 0.25074 0.25277 0.25685 0.25803 Eigenvalues --- 0.26736 0.28129 0.31325 0.32837 0.33687 Eigenvalues --- 0.34414 0.34680 0.35009 0.35103 0.35298 Eigenvalues --- 0.35380 0.35396 0.35536 0.35568 0.35711 Eigenvalues --- 0.35896 0.35976 0.36407 0.37143 0.38682 Eigenvalues --- 0.38909 0.40022 0.40655 0.41254 0.41921 Eigenvalues --- 0.42560 0.43615 0.44246 0.44500 0.45075 Eigenvalues --- 0.45392 0.45946 0.46052 0.46105 0.48032 Eigenvalues --- 0.48543 0.50126 0.50373 0.50831 0.50932 Eigenvalues --- 0.52519 0.53566 0.54179 0.54938 0.55705 Eigenvalues --- 0.58838 0.64496 1.25850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.97776322D-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: 0.84952 0.15048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38336 -0.00000 -0.00000 -0.00000 -0.00000 3.38336 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R4 2.60927 -0.00000 0.00000 -0.00001 -0.00001 2.60926 R5 1.83133 0.00000 -0.00000 0.00000 0.00000 1.83134 R6 2.68313 -0.00000 -0.00000 0.00000 0.00000 2.68313 R7 2.57955 -0.00000 -0.00000 0.00000 -0.00000 2.57955 R8 2.50151 0.00000 -0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 -0.00000 0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 -0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 -0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 -0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 -0.00000 0.00000 0.00000 2.04037 R18 2.94602 0.00000 -0.00000 0.00001 0.00000 2.94602 R19 2.05454 0.00000 -0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00001 -0.00001 2.97337 R22 2.80556 -0.00000 -0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 -0.00000 0.00000 0.00000 2.64307 R25 2.62720 0.00000 -0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 -0.00000 0.00000 0.00000 2.04573 R27 2.64459 -0.00000 0.00000 -0.00001 -0.00000 2.64459 R28 2.61535 -0.00000 -0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 0.00000 -0.00000 0.00000 0.00000 2.05778 R30 2.58732 0.00000 -0.00000 0.00000 0.00000 2.58732 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04845 R33 2.65458 0.00000 -0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 -0.00000 0.00000 0.00000 2.04216 R35 2.78918 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 -0.00000 -0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70778 0.00000 -0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 -0.00000 0.00000 0.00000 2.62300 R45 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 -0.00000 0.00000 0.00000 2.04704 A1 1.55041 -0.00000 -0.00000 0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00001 -0.00001 1.90651 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 -0.00000 -0.00000 -0.00000 1.78509 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11191 A7 2.25967 -0.00000 -0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 -0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 -0.00000 0.00000 0.00000 2.12146 A12 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A13 2.21396 -0.00000 -0.00000 -0.00000 -0.00000 2.21396 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 -0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 -0.00000 -0.00000 -0.00000 1.90511 A18 1.91717 0.00000 0.00000 -0.00000 0.00000 1.91717 A19 1.88273 0.00000 -0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 -0.00000 0.00000 0.00000 1.91392 A21 1.83140 0.00000 0.00000 -0.00000 -0.00000 1.83140 A22 1.95072 -0.00000 0.00000 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-3.13024 0.00000 0.00001 -0.00002 -0.00001 -3.13025 D41 1.99487 0.00000 0.00001 -0.00003 -0.00002 1.99485 D42 -1.09378 0.00000 0.00001 -0.00003 -0.00002 -1.09380 D43 -2.18461 -0.00000 0.00001 -0.00003 -0.00002 -2.18463 D44 1.00992 -0.00000 0.00001 -0.00003 -0.00002 1.00990 D45 0.12299 0.00000 -0.00001 0.00004 0.00003 0.12302 D46 -3.01583 -0.00000 -0.00001 0.00002 0.00001 -3.01582 D47 -1.91343 0.00000 -0.00002 0.00006 0.00004 -1.91339 D48 1.23093 -0.00000 -0.00001 0.00004 0.00002 1.23095 D49 2.26339 0.00000 -0.00002 0.00006 0.00004 2.26343 D50 -0.87544 0.00000 -0.00001 0.00003 0.00002 -0.87541 D51 -3.11038 -0.00000 0.00000 -0.00001 -0.00001 -3.11039 D52 -0.02579 -0.00000 -0.00000 -0.00001 -0.00001 -0.02580 D53 -0.01978 -0.00000 0.00000 -0.00001 -0.00001 -0.01978 D54 3.06481 -0.00000 -0.00000 -0.00001 -0.00001 3.06480 D55 0.05325 0.00000 -0.00000 0.00000 -0.00000 0.05325 D56 -3.13074 -0.00000 -0.00000 0.00001 0.00001 -3.13073 D57 -3.03652 0.00000 -0.00000 0.00000 -0.00000 -3.03652 D58 0.06268 0.00000 -0.00000 0.00001 0.00001 0.06269 D59 -3.13861 -0.00000 -0.00000 -0.00000 -0.00000 -3.13862 D60 -0.05094 0.00000 -0.00000 0.00001 0.00001 -0.05094 D61 0.05790 0.00000 0.00000 -0.00001 -0.00000 0.05790 D62 -3.13762 0.00000 0.00000 0.00001 0.00001 -3.13761 D63 -3.11644 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08101 0.00000 0.00000 -0.00000 -0.00000 0.08101 D65 0.07981 -0.00000 0.00000 -0.00001 -0.00001 0.07980 D66 -3.00593 -0.00000 0.00000 -0.00002 -0.00001 -3.00594 D67 -0.03686 0.00000 -0.00000 0.00001 0.00001 -0.03685 D68 3.04622 0.00000 -0.00000 0.00002 0.00001 3.04624 D69 3.06426 -0.00000 0.00000 -0.00000 0.00000 3.06426 D70 -0.03400 -0.00000 0.00000 -0.00001 -0.00001 -0.03400 D71 0.06697 0.00000 0.00001 -0.00004 -0.00003 0.06693 D72 -3.12629 -0.00000 0.00001 -0.00004 -0.00003 -3.12632 D73 -3.07736 0.00000 0.00001 -0.00002 -0.00002 -3.07737 D74 0.01257 0.00000 0.00000 -0.00001 -0.00001 0.01256 D75 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D76 3.13761 0.00000 -0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 -0.00000 0.00000 0.00001 0.00001 0.00270 D79 -3.09284 -0.00000 0.00003 0.00007 0.00010 -3.09274 D80 0.04888 0.00000 0.00003 0.00007 0.00010 0.04898 D81 0.05836 0.00000 0.00003 0.00007 0.00010 0.05846 D82 -3.08310 0.00000 0.00003 0.00007 0.00010 -3.08300 D83 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 -0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 -0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D90 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 -0.00000 0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 0.00000 -0.00000 -0.00000 -0.00001 3.13666 D94 -0.00346 0.00000 -0.00000 -0.00000 -0.00001 -0.00347 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 -0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000519 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-2.153384D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177810 5.329240 7.730208 2 9 0 -0.352475 7.442864 1.382429 3 9 0 2.911040 10.177869 4.807658 4 8 0 2.682600 5.922056 5.015257 5 1 0 1.733386 5.730380 4.977666 6 7 0 5.247939 6.055518 1.651050 7 7 0 4.962063 8.134335 2.519928 8 7 0 4.760496 7.181921 3.475045 9 7 0 1.860803 7.715378 8.755996 10 7 0 -0.062190 9.163182 15.993535 11 6 0 5.250043 7.406030 1.452442 12 6 0 4.932740 5.954807 2.932768 13 6 0 4.388201 7.547650 4.827110 14 6 0 2.872736 7.325396 5.117535 15 6 0 1.983336 8.111543 4.084746 16 6 0 1.174373 7.414443 3.177078 17 6 0 0.426997 8.132381 2.250359 18 6 0 0.410628 9.531643 2.233924 19 6 0 1.240643 10.206302 3.112170 20 6 0 2.017316 9.507005 3.996671 21 6 0 2.518027 7.838163 6.464904 22 6 0 2.178735 7.114540 7.595230 23 6 0 1.753544 5.487974 9.367551 24 6 0 1.629717 6.834939 9.746580 25 6 0 1.268530 7.314001 11.095104 26 6 0 1.077246 6.424793 12.166367 27 6 0 0.735070 6.895683 13.427255 28 6 0 0.578272 8.275869 13.638742 29 6 0 0.769091 9.174198 12.574565 30 6 0 1.110714 8.693107 11.318191 31 6 0 0.224927 8.765744 14.938115 32 1 0 5.475543 7.863920 0.499092 33 1 0 4.818664 5.044414 3.501948 34 1 0 1.149719 6.332900 3.137388 35 1 0 -0.289849 10.037349 1.571076 36 1 0 2.519106 8.914729 6.591556 37 1 0 1.607351 4.609556 9.979798 38 1 0 1.197420 5.356378 12.027576 39 1 0 0.590052 6.202765 14.248232 40 1 0 0.648492 10.239193 12.738113 41 1 0 1.258397 9.380706 10.494286 42 1 0 4.640090 8.596538 4.962872 43 1 0 4.957662 6.938596 5.532880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152905 0.000000 3 F 5.708601 5.464702 0.000000 4 O 2.824394 4.972120 4.266992 0.000000 5 H 2.816898 4.495458 4.603904 0.969103 0.000000 6 N 6.849039 5.775944 5.693772 4.232808 4.850172 7 N 6.539697 5.478717 3.690045 4.039405 4.716336 8 N 5.311224 5.530787 3.764578 2.877006 3.678075 9 N 2.616560 7.703398 4.770349 4.229004 4.269921 10 N 9.380793 14.714896 11.618672 11.771208 11.677225 11 C 7.291229 5.603076 4.940799 4.635471 5.253749 12 C 5.567441 5.705380 5.043484 3.066099 3.803661 13 C 4.270263 5.860957 3.016692 2.363690 3.220742 14 C 3.360598 4.936274 2.869511 1.419850 1.965135 15 C 4.590036 3.633959 2.377591 2.479652 2.555332 16 C 5.107441 2.356445 3.648469 2.807289 2.527980 17 C 6.399351 1.355106 4.110263 4.197373 3.861925 18 C 7.140887 2.381253 3.646063 5.091836 4.871079 19 C 6.781614 3.628583 2.380276 4.904665 4.874090 20 C 5.605245 4.087890 1.380761 3.785760 3.912271 21 C 2.830448 5.850435 2.893984 2.408324 2.696347 22 C 1.790395 6.716674 4.206045 2.886548 2.994308 23 C 1.698849 8.486406 6.642856 4.471469 4.396619 24 C 2.575517 8.617289 6.099993 4.932274 4.896257 25 C 4.011059 9.847858 7.101518 6.395439 6.336166 26 C 4.700104 10.925835 8.461618 7.346310 7.251906 27 C 6.082071 12.106196 9.476553 8.689219 8.587789 28 C 6.793520 12.319797 9.329923 9.183307 9.100991 29 C 6.343183 11.380655 8.119122 8.448732 8.396584 30 C 5.032685 10.120444 6.916121 7.062331 7.026217 31 C 8.220537 13.632315 10.575229 10.610835 10.521380 32 H 8.341984 5.909600 5.522207 5.653947 6.213965 33 H 4.993338 6.081579 5.629943 2.761001 3.488156 34 H 4.812307 2.562906 4.547069 2.458640 2.022454 35 H 8.135757 2.602088 4.554217 6.134612 5.852206 36 H 3.777399 6.127590 2.220681 3.386375 3.655417 37 H 2.429819 9.261927 7.710820 5.246473 5.127714 38 H 4.407864 10.957862 8.849321 7.190157 7.080139 39 H 6.765253 12.959748 10.502993 9.471292 9.352740 40 H 7.178131 11.737672 8.247121 9.078423 9.040516 41 H 4.989972 9.453892 5.975319 6.634031 6.632013 42 H 4.939252 6.251098 2.348257 3.314719 4.082157 43 H 3.891767 6.758556 3.899679 2.545033 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044133 6.977240 6.048242 0.000000 10 N 15.606470 14.416648 13.560836 7.627320 0.000000 11 C 1.365039 1.323966 2.093037 8.057576 15.580461 12 C 1.323742 2.218476 1.352605 6.815158 14.346659 13 C 3.612889 2.448797 1.449290 4.674614 12.128683 14 C 4.389840 3.430340 2.506391 3.796642 11.413966 15 C 4.561551 3.364816 2.991413 4.689620 12.128866 16 C 4.557343 3.911097 3.605985 5.629039 12.994182 17 C 5.283372 4.543071 4.602439 6.674803 13.790458 18 C 5.985213 4.769678 5.097345 6.923818 13.772662 19 C 5.951664 4.300321 4.654882 6.200167 12.989036 20 C 5.277464 3.568827 3.633614 5.087789 12.180612 21 C 5.814072 4.650147 3.794546 2.386655 9.960321 22 C 6.773095 5.877550 4.862711 1.345163 8.930297 23 C 8.489834 8.011726 6.828824 2.312321 7.791515 24 C 8.901495 8.063340 7.018142 1.345299 6.878061 25 C 10.325194 9.372768 8.383112 2.446082 5.402306 26 C 11.318256 10.538886 9.469881 3.729638 4.841932 27 C 12.639259 11.763142 10.739296 4.874407 3.516101 28 C 13.055287 11.952644 11.044839 5.079395 2.596645 29 C 12.211036 10.943402 10.134186 4.231012 3.518595 30 C 10.840993 9.620528 8.781773 2.843138 4.843089 31 C 14.461053 13.306033 12.429073 6.480583 1.163746 32 H 2.156184 2.102514 3.135716 9.014703 16.505524 33 H 2.152308 3.245386 2.138467 6.594543 14.029495 34 H 4.368243 4.261501 3.724588 5.829720 13.219673 35 H 6.821178 5.666071 6.106108 7.851110 14.450720 36 H 6.326944 4.811986 4.211780 2.560587 9.753052 37 H 9.203951 8.906616 7.672756 3.347844 7.725795 38 H 11.160994 10.596459 9.443193 4.087565 5.639788 39 H 13.431551 12.664855 11.593658 5.836734 3.497938 40 H 12.711452 11.289315 10.585836 4.867915 3.501520 41 H 10.255542 8.880370 8.146723 2.481505 5.659771 42 H 4.218344 2.507045 2.056518 4.784210 12.004501 43 H 3.991577 3.241557 2.081530 4.536783 11.814101 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485859 2.534207 0.000000 14 C 4.369325 3.300809 1.558967 0.000000 15 C 4.254191 3.831129 2.579236 1.573440 0.000000 16 C 4.425553 4.039251 3.615113 2.580260 1.401510 17 C 4.942270 5.050666 4.761585 3.854032 2.405743 18 C 5.343115 5.807894 5.146060 4.386880 2.813474 19 C 5.164446 5.633735 4.462798 3.871025 2.426007 20 C 4.619277 4.716959 3.185874 2.597595 1.398651 21 C 5.724982 4.674810 2.502861 1.484638 2.454748 22 C 6.873990 5.537877 3.568167 2.581680 3.654545 23 C 8.863035 7.192472 5.639085 4.763543 5.902877 24 C 9.067834 7.623163 5.684924 4.818059 5.814734 25 C 10.432729 9.049728 7.005333 6.189098 7.091696 26 C 11.539638 10.017238 8.129447 7.329454 8.305343 27 C 12.807872 11.341955 9.366585 8.591025 9.503629 28 C 13.080060 11.788410 9.627602 8.875750 9.658160 29 C 12.120518 10.984748 8.704404 7.965593 8.641797 30 C 10.776067 9.613609 7.361258 6.589650 7.309064 31 C 14.455586 13.198228 11.002228 10.272745 11.014336 32 H 1.081384 3.140403 4.473710 5.328662 5.011361 33 H 3.156547 1.079719 2.864881 3.405824 4.217347 34 H 4.561064 3.807370 3.849487 2.806211 2.180820 35 H 6.134192 6.767333 6.219687 5.471198 3.898029 36 H 6.012044 5.288997 2.911303 2.196308 2.686309 37 H 9.685312 7.907499 6.551008 5.711268 6.867090 38 H 11.509052 9.850191 8.174929 7.377830 8.443764 39 H 13.670976 12.122711 10.246569 9.478426 10.434612 40 H 12.512692 11.526297 9.154987 8.456399 9.010520 41 H 10.079064 9.078223 6.728495 5.978281 6.574080 42 H 3.756656 3.344504 1.087218 2.182490 2.839836 43 H 4.117518 2.780116 1.092403 2.160797 3.509916 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440365 1.399454 0.000000 19 C 2.793400 2.388700 1.383982 0.000000 20 C 2.400230 2.732821 2.385232 1.369153 0.000000 21 C 3.576975 4.713954 5.020976 4.298909 3.021244 22 C 4.540788 5.715963 6.141026 5.526015 4.324300 23 C 6.509123 7.707596 8.309231 7.852100 6.713310 24 C 6.610713 7.702156 8.074552 7.452037 6.352292 25 C 7.919224 8.922300 9.174664 8.490785 7.467108 26 C 9.044123 10.082950 10.428342 9.813511 8.782237 27 C 10.272694 11.249326 11.504096 10.845128 9.869097 28 C 10.513982 11.390292 11.474971 10.722595 9.826295 29 C 9.569418 10.382275 10.353025 9.530190 8.674623 30 C 8.241163 9.110843 9.149709 8.345384 7.422197 31 C 11.876425 12.705161 12.728612 11.956583 11.112035 32 H 5.086620 5.350405 5.607522 5.499937 5.185762 33 H 4.359293 5.512599 6.416688 6.292793 5.292166 34 H 1.082552 2.132436 3.405065 3.874552 3.400888 35 H 3.406292 2.145739 1.088932 2.178513 3.389364 36 H 3.964571 4.882108 4.880084 3.925399 2.708507 37 H 7.371015 8.575999 9.255142 8.866925 7.742795 38 H 9.086665 10.192826 10.675556 10.149290 9.077189 39 H 11.152580 12.153146 12.468248 11.851728 10.865062 40 H 9.983444 10.699565 10.530679 9.644196 8.878208 41 H 7.577255 8.379252 8.305124 7.428160 6.543005 42 H 4.074015 5.032228 5.119563 4.191977 2.939632 43 H 4.482132 5.720751 6.187287 5.509443 4.195509 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442872 0.000000 24 C 3.544707 2.237834 1.404745 0.000000 25 C 4.824391 3.621792 2.560088 1.475966 0.000000 26 C 6.048152 4.752296 3.027933 2.515713 1.405305 27 C 7.248554 6.012036 4.415895 3.788332 2.428682 28 C 7.444340 6.358789 5.234185 4.281442 2.805662 29 C 6.493976 5.569834 4.984208 3.769656 2.428698 30 C 5.125022 4.182461 3.806718 2.488396 1.405918 31 C 8.826892 7.775718 6.641658 5.714323 4.238561 32 H 6.658715 7.860388 9.906965 10.068029 11.413888 33 H 4.677293 5.292410 6.633024 7.236766 8.683922 34 H 3.900058 4.641357 6.316125 6.645589 8.018848 35 H 6.055587 7.136326 9.255122 8.987715 10.027576 36 H 1.083991 2.088994 4.476034 3.882102 4.940468 37 H 4.858777 3.505366 1.080665 2.237682 2.944950 38 H 6.232702 4.868244 2.720721 2.752447 2.169527 39 H 8.183630 6.900556 5.068105 4.663198 3.411362 40 H 6.972321 6.209214 5.929242 4.636919 3.411843 41 H 4.494667 3.793027 4.082654 2.679156 2.152291 42 H 2.708206 3.896652 6.115269 5.920256 7.114534 43 H 2.762192 3.465066 5.203400 5.370402 6.684980 26 27 28 29 30 26 C 0.000000 27 C 1.388763 0.000000 28 C 2.417302 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388031 0.000000 31 C 3.726807 2.457656 1.432899 2.459536 3.727431 32 H 12.551550 13.803875 14.028663 13.026303 11.695820 33 H 9.538124 10.891035 11.453289 10.759485 9.389116 34 H 9.029737 10.313585 10.694865 9.862969 8.514555 35 H 11.277397 12.308107 12.226406 11.087973 9.938552 36 H 6.273536 7.347525 7.337426 6.239092 4.936979 37 H 2.890879 4.227554 5.280978 5.317090 4.325891 38 H 1.084073 2.131274 3.391552 3.880517 3.412404 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401594 2.147003 1.083246 42 H 8.324702 9.475646 9.584984 8.558983 7.270207 43 H 7.702257 8.952836 9.309799 8.492783 7.165692 31 32 33 34 35 31 C 0.000000 32 H 15.390505 0.000000 33 H 12.873874 4.171121 0.000000 34 H 12.084334 5.293145 3.905669 0.000000 35 H 13.437250 6.254014 7.399633 4.271842 0.000000 36 H 8.657396 6.852944 5.460126 4.524637 5.861375 37 H 6.615883 10.744188 7.243215 7.070920 10.186604 38 H 4.587020 12.549743 9.268067 8.943786 11.552568 39 H 2.679201 14.685582 11.606272 11.125692 13.273603 40 H 2.681505 13.369218 11.387836 10.377104 11.208208 41 H 4.603678 10.953943 8.965028 7.963975 9.080304 42 H 10.909985 4.600004 3.844966 4.543031 6.155039 43 H 10.686238 5.144264 2.780634 4.539348 7.268736 36 37 38 39 40 36 H 0.000000 37 H 5.553917 0.000000 38 H 6.630161 2.217923 0.000000 39 H 8.348694 4.668270 2.452872 0.000000 40 H 6.559998 6.341965 4.964682 4.310060 0.000000 41 H 4.127690 4.811480 4.306961 4.963678 2.478657 42 H 2.693034 7.089646 8.500627 10.409172 8.893006 43 H 3.312469 6.035237 7.669674 9.776237 9.020990 41 42 43 41 H 0.000000 42 H 6.530491 0.000000 43 H 6.653121 1.781722 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098743 0.0577979 0.0546331 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4578287780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000109 0.000064 -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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2609 1226. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2605 1775. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 0.000000444 0.000000452 -0.000000538 2 9 -0.000000940 0.000000615 0.000000149 3 9 -0.000000678 -0.000000097 -0.000000661 4 8 -0.000000618 0.000000908 0.000000798 5 1 -0.000000552 0.000000019 -0.000000334 6 7 -0.000001537 0.000000748 -0.000000886 7 7 -0.000000981 0.000000437 0.000000102 8 7 -0.000000606 0.000000203 -0.000000398 9 7 0.000000109 0.000000482 0.000000903 10 7 0.000001356 -0.000000509 0.000000321 11 6 0.000000185 -0.000001155 -0.000000528 12 6 -0.000000526 -0.000000095 0.000000075 13 6 0.000000480 0.000000158 -0.000000262 14 6 -0.000000173 -0.000002114 0.000000097 15 6 -0.000001187 0.000001777 -0.000001251 16 6 -0.000000485 -0.000000409 0.000000368 17 6 -0.000000142 0.000001015 0.000000876 18 6 -0.000000593 0.000000349 0.000000117 19 6 -0.000000427 0.000000801 -0.000000240 20 6 0.000001403 0.000000039 0.000001782 21 6 0.000000100 0.000000726 0.000000434 22 6 -0.000000341 -0.000001634 -0.000000752 23 6 -0.000000569 -0.000000462 0.000000136 24 6 0.000000839 0.000000155 -0.000000840 25 6 0.000000509 -0.000000297 0.000000020 26 6 0.000000269 -0.000000220 0.000000671 27 6 0.000000841 -0.000000866 -0.000000427 28 6 0.000000892 -0.000000064 0.000000317 29 6 0.000000968 -0.000000470 0.000000142 30 6 0.000000571 0.000000209 0.000000434 31 6 0.000000993 -0.000000351 0.000000295 32 1 -0.000000773 0.000000209 -0.000000258 33 1 -0.000000583 -0.000000114 -0.000000850 34 1 -0.000000506 0.000000493 -0.000000407 35 1 -0.000000077 0.000000971 0.000000484 36 1 0.000000234 -0.000000186 0.000000227 37 1 -0.000000043 -0.000000091 -0.000000163 38 1 0.000000281 -0.000000328 -0.000000121 39 1 0.000000680 -0.000000442 0.000000077 40 1 0.000001045 -0.000000200 0.000000377 41 1 0.000000663 -0.000000218 0.000000341 42 1 -0.000000435 -0.000000163 -0.000000110 43 1 -0.000000091 -0.000000278 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001304 RMS 0.000000258 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.75D-10 DEPred=-2.15D-10 R= 8.11D-01 Trust test= 8.11D-01 RLast= 2.97D-04 DXMaxT set to 1.23D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00077 0.00284 0.00401 0.00663 0.00977 Eigenvalues --- 0.01216 0.01477 0.01482 0.01617 0.01734 Eigenvalues --- 0.01755 0.01765 0.01949 0.02015 0.02018 Eigenvalues --- 0.02053 0.02083 0.02088 0.02108 0.02127 Eigenvalues --- 0.02130 0.02149 0.02159 0.02166 0.02212 Eigenvalues --- 0.02240 0.02295 0.02325 0.02419 0.02453 Eigenvalues --- 0.02489 0.03573 0.04574 0.04704 0.05491 Eigenvalues --- 0.05738 0.06416 0.06603 0.07317 0.07581 Eigenvalues --- 0.07870 0.08160 0.09510 0.12509 0.12886 Eigenvalues --- 0.14738 0.15742 0.15902 0.15968 0.15990 Eigenvalues --- 0.16000 0.16005 0.16008 0.16023 0.16126 Eigenvalues --- 0.16349 0.16962 0.19072 0.20664 0.22042 Eigenvalues --- 0.22764 0.22978 0.23279 0.23667 0.23850 Eigenvalues --- 0.23947 0.24007 0.24286 0.24824 0.25023 Eigenvalues --- 0.25038 0.25084 0.25400 0.25787 0.25803 Eigenvalues --- 0.26627 0.27967 0.31533 0.32742 0.33500 Eigenvalues --- 0.34423 0.34669 0.35010 0.35107 0.35297 Eigenvalues --- 0.35380 0.35397 0.35493 0.35566 0.35689 Eigenvalues --- 0.35885 0.35942 0.36388 0.37481 0.38628 Eigenvalues --- 0.38964 0.39974 0.40686 0.41250 0.41906 Eigenvalues --- 0.42410 0.42592 0.44247 0.44570 0.44948 Eigenvalues --- 0.45371 0.45914 0.46088 0.46145 0.47990 Eigenvalues --- 0.48547 0.49885 0.50490 0.50714 0.50875 Eigenvalues --- 0.52491 0.53261 0.53925 0.54942 0.55640 Eigenvalues --- 0.58901 0.64502 1.25751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.32464038D-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= 7.71393659D-04 Quartic linear search produced a step of -0.16599. Iteration 1 RMS(Cart)= 0.00009049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38336 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R4 2.60926 -0.00000 0.00000 -0.00001 -0.00001 2.60925 R5 1.83134 0.00000 -0.00000 0.00000 0.00000 1.83134 R6 2.68313 -0.00000 -0.00000 0.00000 -0.00000 2.68313 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 -0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 -0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 -0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 -0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 0.00000 0.00000 2.04037 R18 2.94602 0.00000 -0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 0.00000 0.00000 2.05455 R20 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R21 2.97337 0.00000 0.00000 -0.00000 0.00000 2.97337 R22 2.80556 -0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 -0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 0.00000 0.00000 2.04573 R27 2.64459 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 -0.00000 0.00000 0.00000 2.05778 R30 2.58732 0.00000 -0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04845 -0.00000 -0.00000 0.00000 0.00000 2.04845 R33 2.65458 0.00000 -0.00000 0.00000 0.00000 2.65459 R34 2.04216 -0.00000 -0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 0.00000 -0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 -0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 -0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 -0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 -0.00000 0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90651 A3 1.78904 0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 -0.00000 0.00000 0.00000 1.91130 A6 2.11191 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12146 -0.00000 -0.00000 -0.00000 -0.00000 2.12146 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21396 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 -0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.91717 -0.00000 -0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 -0.00000 0.00000 0.00000 1.88274 A20 1.91392 -0.00000 -0.00000 0.00000 0.00000 1.91392 A21 1.83140 0.00000 0.00000 0.00000 0.00000 1.83140 A22 1.95072 0.00000 0.00000 -0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00001 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 -0.00001 -0.00000 1.93059 A26 1.86302 0.00000 -0.00000 0.00001 0.00001 1.86303 A27 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A28 2.12480 0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 -0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 -0.00000 0.00001 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 -0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 -0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 0.00000 -0.00000 0.00000 0.00000 2.09576 A40 2.05273 0.00000 -0.00000 0.00000 0.00000 2.05274 A41 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03623 0.00000 -0.00000 0.00001 0.00000 2.03624 A45 2.00864 0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 -0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 -0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 -0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 -0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 -0.00000 -0.00000 0.00000 0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 0.00000 2.12282 A56 2.08384 0.00000 -0.00000 0.00000 0.00000 2.08384 A57 2.07653 0.00000 -0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 0.00000 2.10706 A60 2.06886 0.00000 -0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 -0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00003 0.00002 1.27647 D8 0.00241 -0.00000 0.00000 -0.00001 -0.00000 0.00240 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 0.00000 -0.00000 0.00001 0.00001 -0.00426 D11 3.13664 0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00306 -0.00000 -0.00000 0.00000 0.00000 -0.00306 D13 -3.12049 -0.00000 -0.00000 0.00001 0.00001 -3.12048 D14 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D15 -3.13414 -0.00000 -0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 -0.00000 0.00000 -0.00001 -0.00001 0.00486 D17 -3.13607 0.00000 -0.00000 0.00000 0.00000 -3.13607 D18 3.11962 -0.00000 0.00000 -0.00001 -0.00001 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00001 -0.00001 -0.02132 D20 1.79294 -0.00000 -0.00001 0.00002 0.00001 1.79295 D21 -0.32298 0.00000 -0.00001 0.00002 0.00002 -0.32296 D22 -2.39764 0.00000 -0.00001 0.00002 0.00002 -2.39762 D23 -1.31914 -0.00000 -0.00001 0.00002 0.00002 -1.31912 D24 2.84813 0.00000 -0.00001 0.00003 0.00002 2.84815 D25 0.77347 0.00000 -0.00001 0.00003 0.00002 0.77349 D26 0.01024 -0.00000 -0.00000 -0.00000 -0.00001 0.01024 D27 -3.08597 -0.00000 -0.00000 -0.00001 -0.00001 -3.08598 D28 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 0.00000 3.14019 D30 1.12747 0.00000 0.00001 0.00004 0.00005 1.12752 D31 -0.98117 0.00000 0.00001 0.00004 0.00005 -0.98112 D32 -3.04427 0.00000 0.00001 0.00003 0.00004 -3.04423 D33 -3.06339 0.00000 0.00001 0.00003 0.00004 -3.06334 D34 1.11115 0.00000 0.00001 0.00004 0.00004 1.11119 D35 -0.95195 -0.00000 0.00001 0.00003 0.00004 -0.95191 D36 -0.97798 0.00000 0.00001 0.00004 0.00005 -0.97793 D37 -3.08663 0.00000 0.00001 0.00004 0.00005 -3.08658 D38 1.13346 0.00000 0.00001 0.00003 0.00004 1.13350 D39 -0.04160 -0.00000 0.00000 -0.00001 -0.00001 -0.04161 D40 -3.13025 -0.00000 0.00000 -0.00001 -0.00001 -3.13026 D41 1.99485 0.00000 0.00000 -0.00001 -0.00001 1.99485 D42 -1.09380 0.00000 0.00000 -0.00001 -0.00000 -1.09381 D43 -2.18463 -0.00000 0.00000 -0.00001 -0.00001 -2.18464 D44 1.00990 0.00000 0.00000 -0.00001 -0.00001 1.00989 D45 0.12302 -0.00000 -0.00000 -0.00000 -0.00001 0.12302 D46 -3.01582 -0.00000 -0.00000 -0.00000 -0.00001 -3.01583 D47 -1.91339 -0.00000 -0.00001 0.00000 -0.00001 -1.91340 D48 1.23095 -0.00000 -0.00000 -0.00000 -0.00001 1.23094 D49 2.26343 0.00000 -0.00001 0.00000 -0.00000 2.26343 D50 -0.87541 0.00000 -0.00000 0.00000 -0.00000 -0.87542 D51 -3.11039 0.00000 0.00000 -0.00000 -0.00000 -3.11039 D52 -0.02580 -0.00000 0.00000 -0.00001 -0.00001 -0.02581 D53 -0.01978 -0.00000 0.00000 -0.00001 -0.00001 -0.01979 D54 3.06480 -0.00000 0.00000 -0.00001 -0.00001 3.06479 D55 0.05325 -0.00000 0.00000 -0.00000 -0.00000 0.05325 D56 -3.13073 -0.00000 -0.00000 0.00000 0.00000 -3.13072 D57 -3.03652 0.00000 0.00000 0.00000 0.00000 -3.03652 D58 0.06269 -0.00000 -0.00000 0.00001 0.00001 0.06269 D59 -3.13862 0.00000 0.00000 -0.00000 -0.00000 -3.13862 D60 -0.05094 0.00000 -0.00000 0.00001 0.00000 -0.05093 D61 0.05790 0.00000 0.00000 0.00000 0.00000 0.05790 D62 -3.13761 0.00000 -0.00000 0.00001 0.00001 -3.13760 D63 -3.11643 0.00000 -0.00000 0.00000 0.00000 -3.11643 D64 0.08101 -0.00000 0.00000 -0.00000 -0.00000 0.08101 D65 0.07980 -0.00000 0.00000 -0.00000 -0.00000 0.07980 D66 -3.00594 -0.00000 0.00000 -0.00001 -0.00001 -3.00595 D67 -0.03685 -0.00000 -0.00000 0.00000 0.00000 -0.03685 D68 3.04624 0.00000 -0.00000 0.00001 0.00001 3.04625 D69 3.06426 -0.00000 -0.00000 0.00000 0.00000 3.06427 D70 -0.03400 0.00000 0.00000 -0.00001 -0.00000 -0.03401 D71 0.06693 0.00000 0.00001 -0.00001 -0.00000 0.06693 D72 -3.12632 -0.00000 0.00000 -0.00000 0.00000 -3.12632 D73 -3.07737 0.00000 0.00000 -0.00001 -0.00001 -3.07738 D74 0.01256 -0.00000 0.00000 -0.00000 0.00000 0.01256 D75 0.00514 0.00000 -0.00000 0.00000 0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 -0.00000 -0.00001 -0.00001 -3.12978 D78 0.00270 -0.00000 -0.00000 -0.00001 -0.00001 0.00269 D79 -3.09274 -0.00000 -0.00002 -0.00010 -0.00012 -3.09286 D80 0.04898 -0.00000 -0.00002 -0.00010 -0.00011 0.04887 D81 0.05846 -0.00000 -0.00002 -0.00010 -0.00012 0.05834 D82 -3.08300 -0.00000 -0.00002 -0.00010 -0.00012 -3.08312 D83 -3.13937 0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 -0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 -0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00347 0.00000 0.00000 0.00001 0.00001 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000502 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.105658D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177827 5.329229 7.730228 2 9 0 -0.352446 7.442771 1.382423 3 9 0 2.911006 10.177848 4.807650 4 8 0 2.682621 5.922032 5.015285 5 1 0 1.733408 5.730348 4.977679 6 7 0 5.247898 6.055634 1.650992 7 7 0 4.962058 8.134419 2.519959 8 7 0 4.760491 7.181967 3.475039 9 7 0 1.860816 7.715370 8.756007 10 7 0 -0.062185 9.163216 15.993533 11 6 0 5.250017 7.406154 1.452440 12 6 0 4.932718 5.954874 2.932711 13 6 0 4.388207 7.547646 4.827121 14 6 0 2.872743 7.325374 5.117549 15 6 0 1.983338 8.111502 4.084748 16 6 0 1.174392 7.414383 3.177079 17 6 0 0.427008 8.132306 2.250355 18 6 0 0.410618 9.531566 2.233909 19 6 0 1.240618 10.206242 3.112155 20 6 0 2.017300 9.506964 3.996665 21 6 0 2.518035 7.838147 6.464915 22 6 0 2.178750 7.114526 7.595245 23 6 0 1.753550 5.487968 9.367567 24 6 0 1.629723 6.834935 9.746592 25 6 0 1.268533 7.314005 11.095112 26 6 0 1.077104 6.424792 12.166345 27 6 0 0.734928 6.895690 13.427231 28 6 0 0.578274 8.275888 13.638745 29 6 0 0.769236 9.174221 12.574596 30 6 0 1.110857 8.693123 11.318225 31 6 0 0.224929 8.765772 14.938115 32 1 0 5.475510 7.864080 0.499105 33 1 0 4.818639 5.044458 3.501853 34 1 0 1.149757 6.332839 3.137388 35 1 0 -0.289860 10.037260 1.571052 36 1 0 2.519107 8.914713 6.591565 37 1 0 1.607363 4.609550 9.979817 38 1 0 1.197154 5.356366 12.027532 39 1 0 0.589796 6.202768 14.248184 40 1 0 0.648747 10.239225 12.738165 41 1 0 1.258649 9.380726 10.494343 42 1 0 4.640088 8.596531 4.962915 43 1 0 4.957679 6.938571 5.532864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152900 0.000000 3 F 5.708601 5.464700 0.000000 4 O 2.824385 4.972119 4.266995 0.000000 5 H 2.816901 4.495447 4.603901 0.969104 0.000000 6 N 6.849096 5.775823 5.693699 4.232844 4.850185 7 N 6.539720 5.478715 3.689979 4.039448 4.716367 8 N 5.311255 5.530749 3.764538 2.877037 3.678091 9 N 2.616560 7.703414 4.770348 4.228998 4.269931 10 N 9.380795 14.714915 11.618663 11.771201 11.677234 11 C 7.291268 5.603020 4.940718 4.635515 5.253776 12 C 5.567497 5.705277 5.043434 3.066126 3.803667 13 C 4.270267 5.860950 3.016697 2.363694 3.220744 14 C 3.360595 4.936273 2.869514 1.419850 1.965135 15 C 4.590032 3.633959 2.377591 2.479652 2.555325 16 C 5.107437 2.356445 3.648469 2.807288 2.527970 17 C 6.399345 1.355106 4.110261 4.197373 3.861914 18 C 7.140882 2.381252 3.646061 5.091836 4.871069 19 C 6.781609 3.628581 2.380274 4.904665 4.874080 20 C 5.605242 4.087891 1.380757 3.785760 3.912265 21 C 2.830447 5.850446 2.893986 2.408321 2.696355 22 C 1.790393 6.716685 4.206046 2.886541 2.994316 23 C 1.698849 8.486402 6.642855 4.471459 4.396621 24 C 2.575517 8.617296 6.099992 4.932266 4.896264 25 C 4.011059 9.847868 7.101514 6.395431 6.336172 26 C 4.700105 10.925790 8.461621 7.346300 7.251891 27 C 6.082072 12.106159 9.476553 8.689209 8.587777 28 C 6.793522 12.319812 9.329916 9.183299 9.100999 29 C 6.343185 11.380723 8.119108 8.448726 8.396610 30 C 5.032686 10.120514 6.916107 7.062326 7.026246 31 C 8.220539 13.632332 10.575221 10.610828 10.521388 32 H 8.342021 5.909554 5.522115 5.653995 6.213997 33 H 4.993410 6.081448 5.629908 2.761011 3.488145 34 H 4.812311 2.562902 4.547072 2.458644 2.022452 35 H 8.135753 2.602089 4.554214 6.134613 5.852197 36 H 3.777396 6.127609 2.220686 3.386375 3.655425 37 H 2.429818 9.261921 7.710820 5.246462 5.127715 38 H 4.407865 10.957768 8.849332 7.190146 7.080103 39 H 6.765254 12.959677 10.502998 9.471280 9.352716 40 H 7.178132 11.737778 8.247100 9.078419 9.040554 41 H 4.989975 9.454015 5.975297 6.634029 6.632062 42 H 4.939232 6.251118 2.348275 3.314720 4.082158 43 H 3.891782 6.758536 3.899708 2.545020 3.487686 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977220 6.048244 0.000000 10 N 15.606491 14.416610 13.560835 7.627318 0.000000 11 C 1.365039 1.323966 2.093036 8.057567 15.580441 12 C 1.323743 2.218477 1.352604 6.815182 14.346692 13 C 3.612889 2.448797 1.449291 4.674610 12.128677 14 C 4.389831 3.430344 2.506391 3.796639 11.413961 15 C 4.561482 3.364797 2.991381 4.689625 12.128867 16 C 4.557258 3.911096 3.605954 5.629050 12.994192 17 C 5.283255 4.543057 4.602398 6.674814 13.790469 18 C 5.985080 4.769639 5.097295 6.923829 13.772671 19 C 5.951542 4.300263 4.654829 6.200174 12.989037 20 C 5.277370 3.568773 3.633566 5.087792 12.180610 21 C 5.814066 4.650129 3.794541 2.386653 9.960317 22 C 6.773114 5.877543 4.862719 1.345163 8.930295 23 C 8.489892 8.011739 6.828852 2.312322 7.791519 24 C 8.901530 8.063333 7.018156 1.345299 6.878061 25 C 10.325225 9.372751 8.383122 2.446080 5.402307 26 C 11.318325 10.538902 9.469924 3.729638 4.841932 27 C 12.639320 11.763148 10.739331 4.874406 3.516102 28 C 13.055311 11.952614 11.044841 5.079392 2.596645 29 C 12.211026 10.943339 10.134157 4.231007 3.518595 30 C 10.840981 9.620467 8.781742 2.843132 4.843090 31 C 14.461076 13.305998 12.429074 6.480581 1.163746 32 H 2.156183 2.102514 3.135715 9.014685 16.505487 33 H 2.152307 3.245388 2.138468 6.594590 14.029565 34 H 4.368178 4.261519 3.724571 5.829740 13.219693 35 H 6.821034 5.666027 6.106055 7.851124 14.450735 36 H 6.326919 4.811948 4.211763 2.560582 9.753042 37 H 9.204020 8.906636 7.672789 3.347845 7.725804 38 H 11.161097 10.596510 9.443269 4.087569 5.639788 39 H 13.431635 12.664881 11.593713 5.836734 3.497939 40 H 12.711414 11.289225 10.585782 4.867910 3.501519 41 H 10.255497 8.880277 8.146660 2.481497 5.659770 42 H 4.218344 2.507039 2.056517 4.784177 12.004459 43 H 3.991584 3.241554 2.081531 4.536808 11.814130 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534207 0.000000 14 C 4.369322 3.300800 1.558968 0.000000 15 C 4.254145 3.831067 2.579233 1.573440 0.000000 16 C 4.425513 4.039170 3.615107 2.580260 1.401511 17 C 4.942204 5.050568 4.761580 3.854032 2.405742 18 C 5.343019 5.807791 5.146057 4.386881 2.813475 19 C 5.164342 5.633643 4.462797 3.871026 2.426007 20 C 4.619193 4.716885 3.185872 2.597595 1.398652 21 C 5.724967 4.674812 2.502858 1.484638 2.454754 22 C 6.873993 5.537901 3.568165 2.581678 3.654549 23 C 8.863067 7.192530 5.639090 4.763540 5.902873 24 C 9.067842 7.623205 5.684925 4.818057 5.814735 25 C 10.432729 9.049767 7.005331 6.189094 7.091696 26 C 11.539672 10.017314 8.129478 7.329454 8.305327 27 C 12.807896 11.342024 9.366610 8.591024 9.503615 28 C 13.080047 11.788445 9.627597 8.875745 9.658161 29 C 12.120471 10.984750 8.704370 7.965585 8.641813 30 C 10.776022 9.613609 7.361220 6.589641 7.309083 31 C 14.455569 13.198263 11.002222 10.272740 11.014338 32 H 1.081384 3.140402 4.473710 5.328660 5.011319 33 H 3.156546 1.079719 2.864884 3.405813 4.217280 34 H 4.561050 3.807301 3.849482 2.806215 2.180823 35 H 6.134087 6.767223 6.219684 5.471199 3.898030 36 H 6.012006 5.288986 2.911300 2.196311 2.686322 37 H 9.685354 7.907565 6.551013 5.711264 6.867085 38 H 11.509122 9.850300 8.174988 7.377835 8.443735 39 H 13.671022 12.122803 10.246611 9.478428 10.434589 40 H 12.512616 11.526275 9.154932 8.456387 9.010547 41 H 10.078986 9.078189 6.728426 5.978268 6.574116 42 H 3.756653 3.344505 1.087218 2.182489 2.839850 43 H 4.117518 2.780122 1.092403 2.160801 3.509916 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399453 0.000000 19 C 2.793399 2.388697 1.383982 0.000000 20 C 2.400231 2.732822 2.385235 1.369154 0.000000 21 C 3.576984 4.713962 5.020985 4.298915 3.021249 22 C 4.540796 5.715970 6.141034 5.526019 4.324303 23 C 6.509120 7.707590 8.309226 7.852095 6.713307 24 C 6.610717 7.702160 8.074555 7.452038 6.352292 25 C 7.919229 8.922304 9.174668 8.490785 7.467106 26 C 9.044095 10.082911 10.428305 9.813484 8.782222 27 C 10.272671 11.249293 11.504063 10.845103 9.869083 28 C 10.513990 11.390299 11.474978 10.722596 9.826293 29 C 9.569457 10.382325 10.353073 9.530218 8.674635 30 C 8.241205 9.110897 9.149761 8.345415 7.422211 31 C 11.876434 12.705171 12.728620 11.956584 11.112033 32 H 5.086589 5.350345 5.607423 5.499824 5.185674 33 H 4.359192 5.512483 6.416578 6.292703 5.292098 34 H 1.082552 2.132434 3.405063 3.874551 3.400891 35 H 3.406294 2.145740 1.088932 2.178512 3.389366 36 H 3.964588 4.882125 4.880103 3.925414 2.708519 37 H 7.371010 8.575991 9.255135 8.866918 7.742791 38 H 9.086609 10.192750 10.675485 10.149242 9.077165 39 H 11.152538 12.153087 12.468192 11.851688 10.865041 40 H 9.983506 10.699647 10.530759 9.644246 8.878230 41 H 7.577331 8.379351 8.305220 7.428223 6.543035 42 H 4.074031 5.032249 5.119588 4.192002 2.939650 43 H 4.482118 5.720739 6.187285 5.509451 4.195519 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812240 2.442870 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824387 3.621790 2.560091 1.475966 0.000000 26 C 6.048154 4.752296 3.027933 2.515713 1.405306 27 C 7.248554 6.012036 4.415896 3.788331 2.428682 28 C 7.444335 6.358787 5.234188 4.281442 2.805663 29 C 6.493967 5.569831 4.984212 3.769656 2.428698 30 C 5.125013 4.182457 3.806723 2.488396 1.405918 31 C 8.826887 7.775717 6.641662 5.714323 4.238562 32 H 6.658695 7.860385 9.906993 10.068030 11.413878 33 H 4.677308 5.292452 6.633105 7.236833 8.683990 34 H 3.900073 4.641373 6.316131 6.645603 8.018863 35 H 6.055598 7.136336 9.255119 8.987721 10.027583 36 H 1.083991 2.088992 4.476030 3.882097 4.940460 37 H 4.858775 3.505364 1.080665 2.237684 2.944956 38 H 6.232709 4.868247 2.720718 2.752447 2.169527 39 H 8.183633 6.900556 5.068104 4.663198 3.411362 40 H 6.972309 6.209210 5.929247 4.636919 3.411843 41 H 4.494652 3.793022 4.082660 2.679157 2.152291 42 H 2.708184 3.896625 6.115246 5.920227 7.114500 43 H 2.762212 3.465086 5.203426 5.370431 6.685009 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388031 0.000000 31 C 3.726807 2.457657 1.432900 2.459536 3.727432 32 H 12.551574 13.803888 14.028636 13.026242 11.695763 33 H 9.538230 10.891138 11.453358 10.759521 9.389147 34 H 9.029718 10.313571 10.694883 9.863019 8.514608 35 H 11.277355 12.308071 12.226418 11.088034 9.938616 36 H 6.273536 7.347522 7.337416 6.239075 4.936961 37 H 2.890880 4.227557 5.280986 5.317100 4.325901 38 H 1.084074 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084052 2.160874 3.415059 3.880468 40 H 3.880769 3.414889 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401594 2.147003 1.083246 42 H 8.324705 9.475642 9.584945 8.558909 7.270129 43 H 7.702331 8.952904 9.309828 8.492772 7.165675 31 32 33 34 35 31 C 0.000000 32 H 15.390472 0.000000 33 H 12.873944 4.171120 0.000000 34 H 12.084354 5.293144 3.905567 0.000000 35 H 13.437263 6.253901 7.399515 4.271842 0.000000 36 H 8.657386 6.852898 5.460132 4.524658 5.861395 37 H 6.615891 10.744227 7.243305 7.070924 10.186599 38 H 4.587021 12.549804 9.268206 8.943735 11.552486 39 H 2.679202 14.685616 11.606396 11.125658 13.273537 40 H 2.681504 13.369127 11.387848 10.377176 11.208309 41 H 4.603678 10.953854 8.965025 7.964060 9.080421 42 H 10.909944 4.600001 3.844971 4.543045 6.155064 43 H 10.686268 5.144263 2.780648 4.539327 7.268734 36 37 38 39 40 36 H 0.000000 37 H 5.553913 0.000000 38 H 6.630168 2.217914 0.000000 39 H 8.348695 4.668269 2.452871 0.000000 40 H 6.559975 6.341977 4.964682 4.310060 0.000000 41 H 4.127663 4.811492 4.306962 4.963678 2.478657 42 H 2.693010 7.089623 8.500663 10.409188 8.892906 43 H 3.312494 6.035259 7.669786 9.776329 9.020952 41 42 43 41 H 0.000000 42 H 6.530375 0.000000 43 H 6.653061 1.781724 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098785 0.0577977 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4599669261 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000134 -0.000079 0.000047 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3394. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2299 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3394. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 1748. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 6 cycles NFock= 6 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 0.000000037 0.000000081 -0.000000501 2 9 -0.000000952 0.000000629 0.000000294 3 9 0.000000464 0.000000298 0.000000322 4 8 -0.000001399 0.000000502 -0.000000052 5 1 0.000000535 0.000000176 -0.000000237 6 7 -0.000000786 0.000000434 -0.000000131 7 7 -0.000001105 -0.000000291 0.000000073 8 7 -0.000000066 0.000000106 0.000000321 9 7 0.000000155 -0.000000046 0.000000492 10 7 0.000001153 -0.000000317 0.000000775 11 6 -0.000000008 -0.000000482 -0.000001139 12 6 -0.000001346 -0.000000214 -0.000000734 13 6 0.000000258 0.000000215 -0.000000945 14 6 0.000000784 -0.000001603 0.000000398 15 6 -0.000001229 0.000002211 -0.000001071 16 6 -0.000000476 0.000000127 0.000000330 17 6 -0.000000239 0.000000123 0.000000171 18 6 -0.000000452 0.000001104 0.000000212 19 6 0.000000303 0.000000656 0.000000456 20 6 -0.000000788 -0.000000900 0.000000414 21 6 -0.000000263 0.000000726 0.000000700 22 6 -0.000000047 -0.000000565 -0.000001122 23 6 -0.000000271 -0.000000300 0.000000823 24 6 0.000000516 -0.000000151 -0.000001046 25 6 0.000000292 -0.000000550 0.000000523 26 6 0.000000409 -0.000000485 0.000000424 27 6 0.000000739 -0.000000997 0.000000145 28 6 0.000000701 0.000000120 0.000000702 29 6 0.000000918 -0.000000149 0.000000017 30 6 0.000000571 0.000000319 0.000000493 31 6 0.000001398 -0.000000812 -0.000000552 32 1 -0.000000770 0.000000244 -0.000000233 33 1 -0.000000616 0.000000102 -0.000000652 34 1 -0.000000425 0.000000682 0.000000109 35 1 -0.000000144 0.000000684 0.000000568 36 1 0.000000303 -0.000000285 -0.000000124 37 1 0.000000003 0.000000032 -0.000000211 38 1 0.000000311 -0.000000035 -0.000000000 39 1 0.000000718 -0.000000296 -0.000000074 40 1 0.000001056 -0.000000410 0.000000319 41 1 0.000000636 -0.000000287 0.000000350 42 1 -0.000000240 -0.000000421 -0.000000206 43 1 -0.000000638 0.000000025 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001132 RMS 0.000000223 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -5.00D-12 DEPred=-1.11D-10 R= 4.52D-02 Trust test= 4.52D-02 RLast= 2.81D-04 DXMaxT set to 6.15D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00065 0.00297 0.00406 0.00665 0.00961 Eigenvalues --- 0.01201 0.01477 0.01483 0.01620 0.01734 Eigenvalues --- 0.01756 0.01772 0.01950 0.02015 0.02018 Eigenvalues --- 0.02061 0.02073 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02159 0.02161 0.02167 0.02231 Eigenvalues --- 0.02264 0.02299 0.02336 0.02422 0.02458 Eigenvalues --- 0.02479 0.03718 0.04499 0.04714 0.05488 Eigenvalues --- 0.05792 0.06376 0.06536 0.07199 0.07552 Eigenvalues --- 0.07780 0.08160 0.09543 0.12405 0.12849 Eigenvalues --- 0.14976 0.15761 0.15854 0.15975 0.15990 Eigenvalues --- 0.16001 0.16006 0.16010 0.16026 0.16114 Eigenvalues --- 0.16350 0.17150 0.19190 0.20083 0.22039 Eigenvalues --- 0.22728 0.22946 0.23182 0.23687 0.23847 Eigenvalues --- 0.23957 0.24003 0.24336 0.24872 0.25022 Eigenvalues --- 0.25041 0.25087 0.25300 0.25783 0.26051 Eigenvalues --- 0.26474 0.27854 0.31459 0.32925 0.33445 Eigenvalues --- 0.34431 0.34654 0.35010 0.35138 0.35293 Eigenvalues --- 0.35378 0.35397 0.35498 0.35569 0.35744 Eigenvalues --- 0.35893 0.35950 0.36469 0.37481 0.38727 Eigenvalues --- 0.38929 0.39930 0.40855 0.41247 0.41912 Eigenvalues --- 0.42506 0.43266 0.44372 0.44682 0.45070 Eigenvalues --- 0.45421 0.45923 0.46072 0.46164 0.47989 Eigenvalues --- 0.48398 0.49709 0.50428 0.50608 0.50868 Eigenvalues --- 0.52390 0.53137 0.53918 0.54947 0.56843 Eigenvalues --- 0.59016 0.64568 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.56766399D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66705 0.33295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68313 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 -0.00000 0.00000 -0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 -0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 0.00000 2.55605 R12 2.73876 -0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 -0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94602 R19 2.05455 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97337 0.00000 -0.00000 0.00001 0.00001 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 -0.00000 -0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 -0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 -0.00000 0.00000 2.61535 R29 2.05778 -0.00000 -0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 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-0.00000 -0.00346 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.148734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177825 5.329229 7.730224 2 9 0 -0.352476 7.442802 1.382460 3 9 0 2.911037 10.177850 4.807653 4 8 0 2.682632 5.922034 5.015280 5 1 0 1.733420 5.730351 4.977674 6 7 0 5.247901 6.055603 1.650990 7 7 0 4.962045 8.134395 2.519935 8 7 0 4.760496 7.181953 3.475028 9 7 0 1.860824 7.715370 8.756004 10 7 0 -0.062208 9.163212 15.993524 11 6 0 5.250006 7.406120 1.452423 12 6 0 4.932729 5.954855 2.932713 13 6 0 4.388220 7.547644 4.827109 14 6 0 2.872759 7.325374 5.117548 15 6 0 1.983345 8.111513 4.084759 16 6 0 1.174383 7.414400 3.177099 17 6 0 0.426996 8.132329 2.250382 18 6 0 0.410617 9.531590 2.233937 19 6 0 1.240632 10.206260 3.112176 20 6 0 2.017315 9.506974 3.996679 21 6 0 2.518058 7.838146 6.464916 22 6 0 2.178758 7.114526 7.595242 23 6 0 1.753542 5.487968 9.367563 24 6 0 1.629723 6.834935 9.746587 25 6 0 1.268528 7.314005 11.095107 26 6 0 1.077142 6.424795 12.166350 27 6 0 0.734961 6.895691 13.427235 28 6 0 0.578260 8.275886 13.638738 29 6 0 0.769180 9.174217 12.574579 30 6 0 1.110806 8.693119 11.318210 31 6 0 0.224911 8.765769 14.938106 32 1 0 5.475488 7.864038 0.499081 33 1 0 4.818665 5.044445 3.501866 34 1 0 1.149743 6.332857 3.137405 35 1 0 -0.289863 10.037290 1.571089 36 1 0 2.519143 8.914712 6.591569 37 1 0 1.607343 4.609552 9.979811 38 1 0 1.197233 5.356373 12.027546 39 1 0 0.589863 6.202772 14.248195 40 1 0 0.648655 10.239218 12.738140 41 1 0 1.258566 9.380720 10.494320 42 1 0 4.640103 8.596530 4.962894 43 1 0 4.957695 6.938574 5.532853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708603 5.464701 0.000000 4 O 2.824388 4.972122 4.266995 0.000000 5 H 2.816900 4.495444 4.603905 0.969103 0.000000 6 N 6.849092 5.775868 5.693713 4.232835 4.850174 7 N 6.539721 5.478712 3.689986 4.039432 4.716347 8 N 5.311259 5.530765 3.764543 2.877028 3.678082 9 N 2.616560 7.703385 4.770349 4.228999 4.269931 10 N 9.380794 14.714865 11.618665 11.771203 11.677233 11 C 7.291266 5.603038 4.940732 4.635501 5.253758 12 C 5.567497 5.705319 5.043444 3.066121 3.803662 13 C 4.270280 5.860955 3.016692 2.363693 3.220743 14 C 3.360596 4.936275 2.869515 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479655 2.555327 16 C 5.107424 2.356445 3.648469 2.807291 2.527967 17 C 6.399331 1.355107 4.110262 4.197375 3.861912 18 C 7.140871 2.381253 3.646061 5.091838 4.871070 19 C 6.781603 3.628583 2.380274 4.904667 4.874083 20 C 5.605237 4.087892 1.380758 3.785761 3.912267 21 C 2.830447 5.850437 2.893988 2.408322 2.696358 22 C 1.790393 6.716663 4.206048 2.886542 2.994316 23 C 1.698850 8.486374 6.642858 4.471463 4.396621 24 C 2.575517 8.617263 6.099993 4.932268 4.896263 25 C 4.011059 9.847830 7.101516 6.395434 6.336172 26 C 4.700105 10.925769 8.461620 7.346303 7.251898 27 C 6.082071 12.106132 9.476553 8.689212 8.587783 28 C 6.793521 12.319766 9.329918 9.183301 9.100998 29 C 6.343185 11.380661 8.119112 8.448727 8.396603 30 C 5.032686 10.120455 6.916112 7.062327 7.026239 31 C 8.220538 13.632284 10.575222 10.610829 10.521387 32 H 8.342018 5.909565 5.522130 5.653979 6.213975 33 H 4.993411 6.081504 5.629918 2.761018 3.488153 34 H 4.812297 2.562903 4.547072 2.458646 2.022444 35 H 8.135740 2.602090 4.554214 6.134616 5.852198 36 H 3.777396 6.127604 2.220688 3.386375 3.655431 37 H 2.429820 9.261891 7.710822 5.246468 5.127715 38 H 4.407865 10.957766 8.849329 7.190150 7.080116 39 H 6.765253 12.959661 10.502996 9.471284 9.352725 40 H 7.178132 11.737703 8.247106 9.078420 9.040544 41 H 4.989975 9.453940 5.975304 6.634030 6.632048 42 H 4.939249 6.251115 2.348264 3.314719 4.082157 43 H 3.891800 6.758545 3.899697 2.545023 3.487689 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977228 6.048251 0.000000 10 N 15.606497 14.416629 13.560848 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057573 15.580456 12 C 1.323743 2.218476 1.352605 6.815184 14.346698 13 C 3.612889 2.448796 1.449290 4.674621 12.128693 14 C 4.389833 3.430339 2.506390 3.796639 11.413962 15 C 4.561504 3.364796 2.991392 4.689613 12.128851 16 C 4.557289 3.911092 3.605967 5.629029 12.994162 17 C 5.283293 4.543053 4.602412 6.674790 13.790430 18 C 5.985117 4.769637 5.097308 6.923807 13.772635 19 C 5.951573 4.300266 4.654840 6.200159 12.989013 20 C 5.277396 3.568779 3.633578 5.087780 12.180594 21 C 5.814068 4.650131 3.794542 2.386653 9.960318 22 C 6.773115 5.877547 4.862724 1.345163 8.930296 23 C 8.489891 8.011746 6.828860 2.312322 7.791516 24 C 8.901531 8.063341 7.018163 1.345298 6.878061 25 C 10.325228 9.372763 8.383131 2.446081 5.402306 26 C 11.318318 10.538906 9.469925 3.729639 4.841932 27 C 12.639316 11.763155 10.739334 4.874406 3.516102 28 C 13.055316 11.952630 11.044853 5.079394 2.596645 29 C 12.211040 10.943364 10.134178 4.231009 3.518594 30 C 10.840995 9.620491 8.781763 2.843135 4.843089 31 C 14.461082 13.306016 12.429086 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014692 16.505504 33 H 2.152307 3.245387 2.138468 6.594591 14.029565 34 H 4.368203 4.261509 3.724580 5.829719 13.219664 35 H 6.821074 5.666027 6.106068 7.851099 14.450690 36 H 6.326921 4.811950 4.211762 2.560583 9.753045 37 H 9.204020 8.906643 7.672798 3.347844 7.725799 38 H 11.161081 10.596503 9.443259 4.087568 5.639787 39 H 13.431625 12.664882 11.593710 5.836734 3.497939 40 H 12.711435 11.289257 10.585809 4.867912 3.501519 41 H 10.255519 8.880310 8.146689 2.481501 5.659770 42 H 4.218345 2.507043 2.056518 4.784194 12.004484 43 H 3.991580 3.241556 2.081530 4.536819 11.814147 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485859 2.534207 0.000000 14 C 4.369321 3.300803 1.558968 0.000000 15 C 4.254156 3.831090 2.579236 1.573444 0.000000 16 C 4.425525 4.039203 3.615112 2.580262 1.401511 17 C 4.942220 5.050604 4.761583 3.854033 2.405741 18 C 5.343039 5.807824 5.146057 4.386883 2.813473 19 C 5.164363 5.633669 4.462796 3.871028 2.426006 20 C 4.619212 4.716907 3.185872 2.597597 1.398651 21 C 5.724970 4.674814 2.502861 1.484638 2.454750 22 C 6.873996 5.537903 3.568175 2.581678 3.654540 23 C 8.863070 7.192531 5.639106 4.763542 5.902865 24 C 9.067848 7.623206 5.684938 4.818057 5.814722 25 C 10.432738 9.049770 7.005346 6.189095 7.091683 26 C 11.539672 10.017308 8.129483 7.329454 8.305320 27 C 12.807899 11.342020 9.366616 8.591024 9.503606 28 C 13.080060 11.788450 9.627613 8.875746 9.658146 29 C 12.120492 10.984763 8.704395 7.965587 8.641793 30 C 10.776042 9.613623 7.361246 6.589644 7.309063 31 C 14.455583 13.198267 11.002238 10.272741 11.014322 32 H 1.081384 3.140403 4.473710 5.328657 5.011326 33 H 3.156546 1.079719 2.864884 3.405821 4.217311 34 H 4.561055 3.807331 3.849486 2.806215 2.180823 35 H 6.134108 6.767257 6.219684 5.471201 3.898028 36 H 6.012011 5.288986 2.911295 2.196310 2.686318 37 H 9.685357 7.907568 6.551030 5.711267 6.867077 38 H 11.509112 9.850284 8.174984 7.377833 8.443733 39 H 13.671020 12.122792 10.246613 9.478427 10.434583 40 H 12.512645 11.526294 9.154962 8.456391 9.010523 41 H 10.079015 9.078212 6.728460 5.978273 6.574090 42 H 3.756656 3.344504 1.087218 2.182489 2.839846 43 H 4.117519 2.780118 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732822 2.385234 1.369154 0.000000 21 C 3.576977 4.713955 5.020980 4.298912 3.021245 22 C 4.540780 5.715952 6.141018 5.526009 4.324295 23 C 6.509102 7.707569 8.309208 7.852084 6.713298 24 C 6.610695 7.702134 8.074532 7.452022 6.352280 25 C 7.919205 8.922275 9.174640 8.490766 7.467093 26 C 9.044082 10.082895 10.428291 9.813475 8.782214 27 C 10.272655 11.249273 11.504045 10.845091 9.869073 28 C 10.513963 11.390264 11.474945 10.722574 9.826278 29 C 9.569419 10.382276 10.353027 9.530187 8.674615 30 C 8.241168 9.110849 9.149716 8.345384 7.422191 31 C 11.876405 12.705134 12.728585 11.956560 11.112017 32 H 5.086595 5.350356 5.607439 5.499842 5.185691 33 H 4.359237 5.512531 6.416619 6.292735 5.292123 34 H 1.082552 2.132434 3.405064 3.874552 3.400891 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964583 4.882121 4.880100 3.925413 2.708516 37 H 7.370992 8.575969 9.255116 8.866906 7.742783 38 H 9.086606 10.192748 10.675484 10.149242 9.077161 39 H 11.152528 12.153075 12.468182 11.851681 10.865034 40 H 9.983461 10.699587 10.530701 9.644206 8.878206 41 H 7.577284 8.379290 8.305161 7.428182 6.543010 42 H 4.074028 5.032243 5.119579 4.191992 2.939642 43 H 4.482124 5.720743 6.187285 5.509448 4.195515 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621791 2.560089 1.475966 0.000000 26 C 6.048153 4.752296 3.027932 2.515714 1.405306 27 C 7.248554 6.012036 4.415895 3.788332 2.428682 28 C 7.444337 6.358789 5.234187 4.281443 2.805662 29 C 6.493970 5.569833 4.984210 3.769657 2.428698 30 C 5.125016 4.182459 3.806721 2.488397 1.405919 31 C 8.826888 7.775717 6.641660 5.714323 4.238561 32 H 6.658697 7.860387 9.906995 10.068035 11.413887 33 H 4.677310 5.292454 6.633106 7.236833 8.683990 34 H 3.900065 4.641356 6.316112 6.645581 8.018839 35 H 6.055592 7.136319 9.255097 8.987694 10.027551 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232706 4.868245 2.720718 2.752448 2.169527 39 H 8.183631 6.900556 5.068103 4.663198 3.411362 40 H 6.972313 6.209212 5.929245 4.636920 3.411843 41 H 4.494658 3.793026 4.082658 2.679157 2.152291 42 H 2.708190 3.896641 6.115267 5.920247 7.114522 43 H 2.762210 3.465097 5.203446 5.370446 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726807 2.457657 1.432899 2.459536 3.727431 32 H 12.551575 13.803892 14.028650 13.026264 11.695784 33 H 9.538221 10.891129 11.453358 10.759530 9.389157 34 H 9.029705 10.313555 10.694855 9.862982 8.514571 35 H 11.277339 12.308050 12.226378 11.087978 9.938562 36 H 6.273535 7.347522 7.337419 6.239081 4.936968 37 H 2.890878 4.227554 5.280981 5.317095 4.325897 38 H 1.084074 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324717 9.475655 9.584970 8.558944 7.270165 43 H 7.702334 8.952909 9.309845 8.492801 7.165705 31 32 33 34 35 31 C 0.000000 32 H 15.390488 0.000000 33 H 12.873944 4.171120 0.000000 34 H 12.084325 5.293141 3.905615 0.000000 35 H 13.437221 6.253919 7.399558 4.271842 0.000000 36 H 8.657388 6.852904 5.460131 4.524652 5.861392 37 H 6.615886 10.744229 7.243307 7.070904 10.186576 38 H 4.587021 12.549794 9.268187 8.943734 11.552485 39 H 2.679202 14.685615 11.606381 11.125648 13.273525 40 H 2.681504 13.369157 11.387863 10.377131 11.208238 41 H 4.603677 10.953883 8.965043 7.964013 9.080350 42 H 10.909969 4.600004 3.844970 4.543043 6.155055 43 H 10.686285 5.144264 2.780641 4.539335 7.268733 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630164 2.217915 0.000000 39 H 8.348693 4.668268 2.452871 0.000000 40 H 6.559983 6.341972 4.964682 4.310061 0.000000 41 H 4.127673 4.811487 4.306961 4.963678 2.478657 42 H 2.693008 7.089646 8.500663 10.409195 8.892948 43 H 3.312482 6.035282 7.669776 9.776326 9.020989 41 42 43 41 H 0.000000 42 H 6.530422 0.000000 43 H 6.653104 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098770 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4596749394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000043 0.000024 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3362 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2871 1385. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000226 -0.000000001 -0.000000247 2 9 -0.000000766 0.000000695 0.000000250 3 9 0.000000149 0.000000170 0.000000305 4 8 -0.000000883 0.000000159 -0.000000072 5 1 -0.000000023 0.000000254 -0.000000169 6 7 -0.000000725 0.000000127 -0.000000323 7 7 -0.000000482 0.000000043 -0.000000117 8 7 -0.000000338 -0.000000050 -0.000000251 9 7 0.000000124 -0.000000091 0.000000340 10 7 0.000001215 -0.000000393 0.000000588 11 6 -0.000000600 -0.000000106 -0.000000624 12 6 -0.000000984 -0.000000186 -0.000000587 13 6 -0.000000094 -0.000000093 -0.000000461 14 6 -0.000000188 -0.000000278 0.000000017 15 6 -0.000000501 0.000000743 -0.000000364 16 6 -0.000000346 0.000000420 0.000000273 17 6 -0.000000463 0.000000529 0.000000177 18 6 -0.000000459 0.000000761 0.000000362 19 6 0.000000032 0.000000517 0.000000433 20 6 -0.000000147 -0.000000200 0.000000074 21 6 -0.000000031 0.000000129 0.000000291 22 6 0.000000192 -0.000000289 -0.000000560 23 6 -0.000000026 -0.000000216 0.000000155 24 6 0.000000334 -0.000000078 -0.000000388 25 6 0.000000399 -0.000000344 0.000000248 26 6 0.000000467 -0.000000381 0.000000071 27 6 0.000000664 -0.000000517 0.000000216 28 6 0.000000812 -0.000000196 0.000000441 29 6 0.000000876 -0.000000214 0.000000268 30 6 0.000000668 -0.000000127 0.000000272 31 6 0.000001251 -0.000000603 -0.000000094 32 1 -0.000000740 0.000000160 -0.000000310 33 1 -0.000000700 0.000000045 -0.000000570 34 1 -0.000000568 0.000000513 0.000000098 35 1 -0.000000221 0.000000714 0.000000490 36 1 0.000000135 -0.000000092 -0.000000005 37 1 -0.000000006 -0.000000096 -0.000000222 38 1 0.000000296 -0.000000187 -0.000000038 39 1 0.000000693 -0.000000352 0.000000005 40 1 0.000001053 -0.000000357 0.000000368 41 1 0.000000657 -0.000000212 0.000000274 42 1 -0.000000180 -0.000000239 -0.000000259 43 1 -0.000000318 -0.000000085 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001251 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000080 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -1.00D-10 DEPred=-4.15D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.14D-04 DXMaxT set to 6.15D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00064 0.00348 0.00370 0.00649 0.00942 Eigenvalues --- 0.01204 0.01478 0.01486 0.01623 0.01734 Eigenvalues --- 0.01756 0.01769 0.01949 0.02015 0.02018 Eigenvalues --- 0.02026 0.02075 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02155 0.02160 0.02167 0.02222 Eigenvalues --- 0.02247 0.02306 0.02339 0.02421 0.02455 Eigenvalues --- 0.02475 0.03658 0.04541 0.04714 0.05511 Eigenvalues --- 0.05818 0.06400 0.06513 0.07252 0.07541 Eigenvalues --- 0.07808 0.08160 0.09502 0.12430 0.12911 Eigenvalues --- 0.15004 0.15743 0.15800 0.15972 0.15990 Eigenvalues --- 0.16001 0.16006 0.16011 0.16027 0.16100 Eigenvalues --- 0.16297 0.17108 0.19189 0.19967 0.22037 Eigenvalues --- 0.22710 0.22888 0.23109 0.23689 0.23837 Eigenvalues --- 0.23968 0.24005 0.24324 0.24863 0.25020 Eigenvalues --- 0.25033 0.25118 0.25205 0.25774 0.25905 Eigenvalues --- 0.26508 0.27962 0.31294 0.32893 0.33490 Eigenvalues --- 0.34421 0.34667 0.35010 0.35126 0.35293 Eigenvalues --- 0.35379 0.35397 0.35506 0.35569 0.35737 Eigenvalues --- 0.35894 0.35957 0.36455 0.37475 0.38705 Eigenvalues --- 0.38947 0.39941 0.40843 0.41247 0.41913 Eigenvalues --- 0.42531 0.43509 0.44395 0.44668 0.45220 Eigenvalues --- 0.45389 0.45873 0.46072 0.46136 0.47996 Eigenvalues --- 0.48208 0.49582 0.50474 0.50610 0.50912 Eigenvalues --- 0.52360 0.53062 0.53922 0.54944 0.57339 Eigenvalues --- 0.58880 0.64740 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.99161102D-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: 0.70479 0.29521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 -0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 -0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 -0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 -0.00000 0.00000 0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 -0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 0.00000 -0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 -0.00000 2.97338 R22 2.80556 0.00000 -0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 -0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 -0.00000 0.00000 -0.00000 2.64458 R28 2.61535 0.00000 -0.00000 0.00000 0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 -0.00000 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0.06269 D59 -3.13861 0.00000 -0.00000 0.00000 0.00000 -3.13861 D60 -0.05093 -0.00000 -0.00000 0.00000 0.00000 -0.05093 D61 0.05791 0.00000 -0.00000 0.00000 0.00000 0.05791 D62 -3.13760 -0.00000 -0.00000 0.00000 0.00000 -3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08101 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07980 -0.00000 0.00000 -0.00000 -0.00000 0.07980 D66 -3.00595 -0.00000 -0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 -0.00000 0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04624 D69 3.06426 0.00000 0.00000 0.00000 0.00000 3.06426 D70 -0.03400 0.00000 -0.00000 0.00000 0.00000 -0.03400 D71 0.06694 -0.00000 -0.00000 0.00000 -0.00000 0.06694 D72 -3.12631 -0.00000 -0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 -0.00000 -0.00000 0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 -0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 -0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 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-0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 -0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D105 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.176480D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177828 5.329231 7.730223 2 9 0 -0.352470 7.442795 1.382448 3 9 0 2.911021 10.177855 4.807653 4 8 0 2.682630 5.922039 5.015279 5 1 0 1.733419 5.730352 4.977671 6 7 0 5.247906 6.055598 1.651002 7 7 0 4.962053 8.134393 2.519938 8 7 0 4.760495 7.181956 3.475033 9 7 0 1.860819 7.715371 8.756003 10 7 0 -0.062198 9.163208 15.993528 11 6 0 5.250018 7.406114 1.452430 12 6 0 4.932726 5.954855 2.932723 13 6 0 4.388213 7.547654 4.827110 14 6 0 2.872752 7.325379 5.117547 15 6 0 1.983338 8.111515 4.084754 16 6 0 1.174383 7.414399 3.177092 17 6 0 0.426997 8.132325 2.250372 18 6 0 0.410615 9.531587 2.233925 19 6 0 1.240624 10.206259 3.112167 20 6 0 2.017305 9.506976 3.996675 21 6 0 2.518048 7.838150 6.464915 22 6 0 2.178753 7.114528 7.595241 23 6 0 1.753548 5.487969 9.367563 24 6 0 1.629723 6.834936 9.746587 25 6 0 1.268530 7.314004 11.095108 26 6 0 1.077132 6.424792 12.166348 27 6 0 0.734953 6.895687 13.427233 28 6 0 0.578266 8.275883 13.638741 29 6 0 0.769197 9.174216 12.574586 30 6 0 1.110821 8.693119 11.318215 31 6 0 0.224919 8.765765 14.938110 32 1 0 5.475508 7.864029 0.499089 33 1 0 4.818654 5.044447 3.501878 34 1 0 1.149745 6.332856 3.137400 35 1 0 -0.289863 10.037284 1.571072 36 1 0 2.519128 8.914716 6.591567 37 1 0 1.607356 4.609552 9.979812 38 1 0 1.197211 5.356369 12.027540 39 1 0 0.589846 6.202767 14.248191 40 1 0 0.648683 10.239218 12.738150 41 1 0 1.258590 9.380721 10.494328 42 1 0 4.640091 8.596541 4.962889 43 1 0 4.957688 6.938590 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152889 0.000000 3 F 5.708603 5.464701 0.000000 4 O 2.824388 4.972122 4.266994 0.000000 5 H 2.816903 4.495445 4.603904 0.969103 0.000000 6 N 6.849082 5.775869 5.693723 4.232829 4.850169 7 N 6.539719 5.478718 3.690001 4.039432 4.716349 8 N 5.311253 5.530765 3.764551 2.877025 3.678079 9 N 2.616560 7.703393 4.770348 4.228999 4.269933 10 N 9.380794 14.714882 11.618663 11.771203 11.677236 11 C 7.291261 5.603045 4.940747 4.635499 5.253759 12 C 5.567484 5.705315 5.043449 3.066113 3.803654 13 C 4.270277 5.860953 3.016693 2.363693 3.220743 14 C 3.360596 4.936275 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479656 2.555328 16 C 5.107430 2.356445 3.648469 2.807291 2.527968 17 C 6.399337 1.355107 4.110262 4.197375 3.861914 18 C 7.140877 2.381253 3.646061 5.091838 4.871071 19 C 6.781608 3.628583 2.380274 4.904667 4.874084 20 C 5.605239 4.087892 1.380758 3.785761 3.912268 21 C 2.830447 5.850440 2.893987 2.408322 2.696359 22 C 1.790393 6.716669 4.206047 2.886542 2.994317 23 C 1.698850 8.486385 6.642857 4.471464 4.396624 24 C 2.575517 8.617274 6.099992 4.932268 4.896265 25 C 4.011060 9.847843 7.101515 6.395434 6.336175 26 C 4.700105 10.925777 8.461620 7.346304 7.251899 27 C 6.082071 12.106142 9.476553 8.689212 8.587784 28 C 6.793522 12.319782 9.329917 9.183301 9.101002 29 C 6.343185 11.380682 8.119110 8.448728 8.396608 30 C 5.032686 10.120475 6.916110 7.062328 7.026245 31 C 8.220539 13.632300 10.575221 10.610829 10.521390 32 H 8.342014 5.909576 5.522148 5.653978 6.213977 33 H 4.993393 6.081495 5.629919 2.761005 3.488138 34 H 4.812301 2.562904 4.547071 2.458645 2.022445 35 H 8.135748 2.602090 4.554214 6.134616 5.852200 36 H 3.777397 6.127606 2.220687 3.386374 3.655430 37 H 2.429820 9.261904 7.710821 5.246468 5.127718 38 H 4.407865 10.957768 8.849330 7.190150 7.080115 39 H 6.765254 12.959668 10.502997 9.471284 9.352725 40 H 7.178132 11.737728 8.247103 9.078420 9.040550 41 H 4.989975 9.453964 5.975301 6.634030 6.632056 42 H 4.939250 6.251109 2.348262 3.314719 4.082157 43 H 3.891794 6.758545 3.899694 2.545026 3.487691 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044144 6.977231 6.048248 0.000000 10 N 15.606489 14.416629 13.560843 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057574 15.580454 12 C 1.323743 2.218476 1.352605 6.815176 14.346687 13 C 3.612889 2.448796 1.449290 4.674618 12.128688 14 C 4.389833 3.430343 2.506391 3.796639 11.413962 15 C 4.561507 3.364805 2.991394 4.689617 12.128857 16 C 4.557289 3.911098 3.605967 5.629035 12.994172 17 C 5.283296 4.543061 4.602413 6.674798 13.790445 18 C 5.985122 4.769647 5.097309 6.923816 13.772651 19 C 5.951580 4.300278 4.654844 6.200166 12.989025 20 C 5.277403 3.568792 3.633582 5.087784 12.180599 21 C 5.814067 4.650136 3.794543 2.386653 9.960317 22 C 6.773109 5.877549 4.862720 1.345164 8.930296 23 C 8.489880 8.011744 6.828853 2.312322 7.791516 24 C 8.901523 8.063341 7.018158 1.345298 6.878061 25 C 10.325220 9.372764 8.383126 2.446081 5.402306 26 C 11.318311 10.538908 9.469922 3.729639 4.841931 27 C 12.639308 11.763157 10.739331 4.874407 3.516101 28 C 13.055309 11.952631 11.044848 5.079394 2.596645 29 C 12.211032 10.943364 10.134171 4.231009 3.518594 30 C 10.840987 9.620491 8.781756 2.843135 4.843089 31 C 14.461074 13.306016 12.429080 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014695 16.505505 33 H 2.152307 3.245387 2.138468 6.594578 14.029549 34 H 4.368200 4.261512 3.724578 5.829724 13.219673 35 H 6.821077 5.666035 6.106068 7.851111 14.450712 36 H 6.326924 4.811959 4.211765 2.560583 9.753044 37 H 9.204006 8.906639 7.672790 3.347844 7.725799 38 H 11.161075 10.596507 9.443259 4.087569 5.639787 39 H 13.431618 12.664885 11.593708 5.836735 3.497938 40 H 12.711427 11.289256 10.585801 4.867912 3.501519 41 H 10.255511 8.880308 8.146681 2.481500 5.659770 42 H 4.218344 2.507041 2.056518 4.784196 12.004484 43 H 3.991582 3.241553 2.081530 4.536809 11.814133 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485859 2.534207 0.000000 14 C 4.369324 3.300800 1.558968 0.000000 15 C 4.254165 3.831089 2.579235 1.573444 0.000000 16 C 4.425531 4.039199 3.615110 2.580261 1.401510 17 C 4.942229 5.050601 4.761581 3.854033 2.405741 18 C 5.343050 5.807823 5.146055 4.386883 2.813473 19 C 5.164376 5.633671 4.462794 3.871028 2.426006 20 C 4.619225 4.716909 3.185871 2.597597 1.398651 21 C 5.724973 4.674810 2.502860 1.484638 2.454752 22 C 6.873995 5.537895 3.568173 2.581678 3.654543 23 C 8.863065 7.192519 5.639102 4.763542 5.902869 24 C 9.067846 7.623196 5.684935 4.818057 5.814727 25 C 10.432736 9.049760 7.005342 6.189096 7.091688 26 C 11.539671 10.017299 8.129483 7.329455 8.305324 27 C 12.807898 11.342011 9.366615 8.591025 9.503610 28 C 13.080059 11.788440 9.627608 8.875746 9.658152 29 C 12.120491 10.984752 8.704387 7.965587 8.641800 30 C 10.776041 9.613611 7.361238 6.589644 7.309070 31 C 14.455582 13.198257 11.002233 10.272741 11.014328 32 H 1.081384 3.140403 4.473709 5.328662 5.011337 33 H 3.156546 1.079719 2.864884 3.405814 4.217305 34 H 4.561057 3.807324 3.849484 2.806214 2.180823 35 H 6.134118 6.767255 6.219681 5.471201 3.898028 36 H 6.012019 5.288986 2.911296 2.196310 2.686319 37 H 9.685350 7.907553 6.551026 5.711267 6.867082 38 H 11.509112 9.850277 8.174987 7.377835 8.443735 39 H 13.671019 12.122784 10.246613 9.478428 10.434586 40 H 12.512643 11.526282 9.154952 8.456390 9.010531 41 H 10.079013 9.078200 6.728450 5.978271 6.574099 42 H 3.756655 3.344505 1.087218 2.182489 2.839843 43 H 4.117518 2.780121 1.092403 2.160798 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732822 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298915 3.021247 22 C 4.540784 5.715958 6.141025 5.526015 4.324297 23 C 6.509109 7.707578 8.309218 7.852091 6.713302 24 C 6.610702 7.702143 8.074542 7.452030 6.352284 25 C 7.919213 8.922286 9.174653 8.490776 7.467098 26 C 9.044087 10.082903 10.428300 9.813481 8.782217 27 C 10.272661 11.249281 11.504056 10.845099 9.869077 28 C 10.513972 11.390278 11.474960 10.722585 9.826284 29 C 9.569432 10.382294 10.353046 9.530201 8.674622 30 C 8.241180 9.110866 9.149734 8.345398 7.422198 31 C 11.876415 12.705148 12.728601 11.956572 11.112023 32 H 5.086605 5.350369 5.607454 5.499860 5.185707 33 H 4.359228 5.512523 6.416614 6.292732 5.292121 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964584 4.882123 4.880102 3.925415 2.708517 37 H 7.371000 8.575979 9.255127 8.866914 7.742787 38 H 9.086608 10.192751 10.675489 10.149246 9.077163 39 H 11.152532 12.153081 12.468190 11.851688 10.865037 40 H 9.983476 10.699608 10.530724 9.644222 8.878214 41 H 7.577299 8.379311 8.305184 7.428199 6.543018 42 H 4.074023 5.032237 5.119572 4.191985 2.939638 43 H 4.482125 5.720743 6.187283 5.509445 4.195513 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621791 2.560090 1.475966 0.000000 26 C 6.048154 4.752297 3.027932 2.515714 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984211 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658703 7.860389 9.906992 10.068035 11.413888 33 H 4.677302 5.292441 6.633088 7.236817 8.683975 34 H 3.900066 4.641359 6.316118 6.645586 8.018846 35 H 6.055596 7.136327 9.255110 8.987707 10.027567 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858777 3.505365 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752448 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972312 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793025 4.082659 2.679157 2.152291 42 H 2.708192 3.896642 6.115268 5.920248 7.114523 43 H 2.762205 3.465090 5.203437 5.370436 6.685015 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551576 13.803893 14.028651 13.026265 11.695785 33 H 9.538207 10.891115 11.453343 10.759513 9.389140 34 H 9.029708 10.313559 10.694864 9.862993 8.514582 35 H 11.277350 12.308063 12.226397 11.088003 9.938586 36 H 6.273536 7.347522 7.337418 6.239079 4.936966 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324721 9.475659 9.584969 8.558940 7.270161 43 H 7.702328 8.952902 9.309833 8.492784 7.165688 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873928 4.171120 0.000000 34 H 12.084334 5.293146 3.905603 0.000000 35 H 13.437241 6.253933 7.399552 4.271843 0.000000 36 H 8.657388 6.852913 5.460126 4.524653 5.861395 37 H 6.615887 10.744223 7.243287 7.070911 10.186590 38 H 4.587020 12.549796 9.268175 8.943734 11.552492 39 H 2.679201 14.685616 11.606368 11.125650 13.273536 40 H 2.681504 13.369158 11.387845 10.377145 11.208268 41 H 4.603677 10.953884 8.965026 7.964027 9.080379 42 H 10.909968 4.600001 3.844972 4.543038 6.155047 43 H 10.686271 5.144262 2.780647 4.539336 7.268731 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630166 2.217914 0.000000 39 H 8.348694 4.668267 2.452871 0.000000 40 H 6.559981 6.341973 4.964681 4.310061 0.000000 41 H 4.127670 4.811488 4.306961 4.963678 2.478656 42 H 2.693011 7.089646 8.500672 10.409201 8.892941 43 H 3.312478 6.035273 7.669777 9.776322 9.020968 41 42 43 41 H 0.000000 42 H 6.530414 0.000000 43 H 6.653081 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098768 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593243959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000009 -0.000005 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 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2799 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2871 1385. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000176 -0.000000023 -0.000000211 2 9 -0.000000691 0.000000763 0.000000282 3 9 0.000000091 0.000000139 0.000000244 4 8 -0.000000739 0.000000163 -0.000000021 5 1 -0.000000217 0.000000244 -0.000000150 6 7 -0.000000805 0.000000096 -0.000000389 7 7 -0.000000438 0.000000029 -0.000000168 8 7 -0.000000519 -0.000000015 -0.000000279 9 7 0.000000160 -0.000000068 0.000000271 10 7 0.000001248 -0.000000426 0.000000502 11 6 -0.000000634 -0.000000043 -0.000000546 12 6 -0.000000758 -0.000000100 -0.000000563 13 6 -0.000000120 -0.000000180 -0.000000387 14 6 -0.000000092 -0.000000276 -0.000000005 15 6 -0.000000435 0.000000610 -0.000000169 16 6 -0.000000470 0.000000393 0.000000128 17 6 -0.000000510 0.000000426 0.000000176 18 6 -0.000000384 0.000000752 0.000000404 19 6 0.000000025 0.000000472 0.000000448 20 6 -0.000000074 0.000000086 0.000000021 21 6 -0.000000044 0.000000086 0.000000117 22 6 0.000000064 -0.000000291 -0.000000282 23 6 -0.000000049 -0.000000129 -0.000000004 24 6 0.000000332 -0.000000132 -0.000000273 25 6 0.000000436 -0.000000288 0.000000189 26 6 0.000000478 -0.000000346 0.000000011 27 6 0.000000688 -0.000000482 0.000000168 28 6 0.000000858 -0.000000271 0.000000346 29 6 0.000000872 -0.000000223 0.000000235 30 6 0.000000671 -0.000000198 0.000000229 31 6 0.000001151 -0.000000501 0.000000155 32 1 -0.000000736 0.000000138 -0.000000337 33 1 -0.000000717 0.000000010 -0.000000552 34 1 -0.000000593 0.000000483 0.000000064 35 1 -0.000000286 0.000000738 0.000000476 36 1 0.000000152 -0.000000026 0.000000021 37 1 -0.000000015 -0.000000135 -0.000000225 38 1 0.000000308 -0.000000225 -0.000000047 39 1 0.000000695 -0.000000371 0.000000041 40 1 0.000001035 -0.000000325 0.000000388 41 1 0.000000647 -0.000000205 0.000000267 42 1 -0.000000166 -0.000000204 -0.000000223 43 1 -0.000000242 -0.000000148 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001248 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000052 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= 1.82D-11 DEPred=-6.18D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00355 0.00374 0.00648 0.00926 Eigenvalues --- 0.01202 0.01477 0.01483 0.01624 0.01734 Eigenvalues --- 0.01755 0.01768 0.01946 0.01983 0.02015 Eigenvalues --- 0.02018 0.02075 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02154 0.02159 0.02166 0.02225 Eigenvalues --- 0.02255 0.02314 0.02342 0.02421 0.02451 Eigenvalues --- 0.02475 0.03667 0.04546 0.04737 0.05517 Eigenvalues --- 0.05787 0.06377 0.06442 0.07251 0.07547 Eigenvalues --- 0.07785 0.08159 0.09462 0.12387 0.12900 Eigenvalues --- 0.15061 0.15644 0.15765 0.15972 0.15991 Eigenvalues --- 0.16002 0.16006 0.16012 0.16018 0.16094 Eigenvalues --- 0.16264 0.17154 0.19150 0.19817 0.22033 Eigenvalues --- 0.22643 0.22829 0.23071 0.23689 0.23833 Eigenvalues --- 0.23960 0.24015 0.24322 0.24842 0.24987 Eigenvalues --- 0.25037 0.25123 0.25148 0.25727 0.25808 Eigenvalues --- 0.26538 0.28010 0.31115 0.32898 0.33475 Eigenvalues --- 0.34410 0.34663 0.35009 0.35117 0.35292 Eigenvalues --- 0.35379 0.35397 0.35509 0.35569 0.35730 Eigenvalues --- 0.35894 0.35959 0.36435 0.37227 0.38671 Eigenvalues --- 0.38925 0.39941 0.40780 0.41261 0.41917 Eigenvalues --- 0.42536 0.43498 0.44373 0.44552 0.45218 Eigenvalues --- 0.45283 0.45846 0.46074 0.46114 0.48005 Eigenvalues --- 0.48090 0.49496 0.50423 0.50613 0.50882 Eigenvalues --- 0.52304 0.53006 0.53860 0.54956 0.57140 Eigenvalues --- 0.58676 0.64810 1.26013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.24340134D-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= 6.99186245D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14142 -0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83140 0.00000 0.00000 0.00000 0.00000 1.83140 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 -0.00000 -0.00000 3.08805 D3 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91138 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81330 0.00000 0.00000 0.00000 0.00000 -0.81330 D7 1.27647 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 -0.00000 -0.00000 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79295 -0.00000 0.00000 0.00000 0.00000 1.79295 D21 -0.32297 0.00000 0.00000 0.00000 0.00000 -0.32296 D22 -2.39763 0.00000 0.00000 0.00000 0.00000 -2.39762 D23 -1.31912 -0.00000 0.00000 0.00000 0.00000 -1.31912 D24 2.84815 0.00000 0.00000 0.00000 0.00000 2.84815 D25 0.77349 0.00000 0.00000 0.00000 0.00000 0.77349 D26 0.01024 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1.00990 D45 0.12301 0.00000 0.00000 -0.00000 -0.00000 0.12301 D46 -3.01583 0.00000 0.00000 -0.00000 -0.00000 -3.01583 D47 -1.91341 -0.00000 0.00000 -0.00000 -0.00000 -1.91341 D48 1.23093 -0.00000 0.00000 -0.00000 -0.00000 1.23093 D49 2.26342 0.00000 0.00000 -0.00000 -0.00000 2.26342 D50 -0.87542 0.00000 0.00000 0.00000 0.00000 -0.87542 D51 -3.11039 0.00000 0.00000 0.00000 0.00000 -3.11039 D52 -0.02581 0.00000 0.00000 -0.00000 -0.00000 -0.02581 D53 -0.01978 0.00000 0.00000 -0.00000 -0.00000 -0.01978 D54 3.06479 0.00000 0.00000 -0.00000 -0.00000 3.06479 D55 0.05325 -0.00000 0.00000 -0.00000 -0.00000 0.05325 D56 -3.13073 0.00000 0.00000 -0.00000 -0.00000 -3.13073 D57 -3.03652 -0.00000 0.00000 -0.00000 -0.00000 -3.03652 D58 0.06269 0.00000 0.00000 -0.00000 -0.00000 0.06269 D59 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 0.00000 0.00000 -0.05093 D61 0.05791 -0.00000 0.00000 0.00000 0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 0.00000 0.00000 -3.13760 D63 -3.11643 -0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07980 0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06426 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09283 0.00000 0.00000 0.00003 0.00003 -3.09280 D80 0.04889 0.00000 0.00000 0.00003 0.00003 0.04892 D81 0.05837 0.00000 0.00000 0.00003 0.00003 0.05841 D82 -3.08309 0.00000 0.00000 0.00003 0.00003 -3.08306 D83 -3.13937 0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.998902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177818 5.329229 7.730223 2 9 0 -0.352469 7.442805 1.382449 3 9 0 2.911035 10.177850 4.807654 4 8 0 2.682624 5.922035 5.015281 5 1 0 1.733412 5.730352 4.977671 6 7 0 5.247895 6.055602 1.650993 7 7 0 4.962057 8.134394 2.519944 8 7 0 4.760493 7.181951 3.475032 9 7 0 1.860819 7.715371 8.756004 10 7 0 -0.062199 9.163209 15.993529 11 6 0 5.250016 7.406119 1.452430 12 6 0 4.932715 5.954853 2.932713 13 6 0 4.388214 7.547642 4.827112 14 6 0 2.872752 7.325374 5.117548 15 6 0 1.983343 8.111515 4.084755 16 6 0 1.174383 7.414402 3.177093 17 6 0 0.427001 8.132332 2.250373 18 6 0 0.410629 9.531594 2.233924 19 6 0 1.240642 10.206262 3.112165 20 6 0 2.017318 9.506975 3.996674 21 6 0 2.518050 7.838147 6.464916 22 6 0 2.178751 7.114526 7.595241 23 6 0 1.753538 5.487969 9.367563 24 6 0 1.629720 6.834936 9.746587 25 6 0 1.268529 7.314005 11.095109 26 6 0 1.077162 6.424796 12.166357 27 6 0 0.734985 6.895691 13.427242 28 6 0 0.578265 8.275885 13.638741 29 6 0 0.769165 9.174214 12.574579 30 6 0 1.110789 8.693118 11.318208 31 6 0 0.224918 8.765766 14.938111 32 1 0 5.475509 7.864039 0.499092 33 1 0 4.818637 5.044441 3.501862 34 1 0 1.149740 6.332859 3.137402 35 1 0 -0.289845 10.037294 1.571070 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607339 4.609553 9.979812 38 1 0 1.197269 5.356375 12.027555 39 1 0 0.589902 6.202772 14.248206 40 1 0 0.648626 10.239215 12.738136 41 1 0 1.258534 9.380718 10.494315 42 1 0 4.640097 8.596528 4.962896 43 1 0 4.957687 6.938572 5.532859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495444 4.603905 0.969103 0.000000 6 N 6.849090 5.775858 5.693712 4.232835 4.850172 7 N 6.539721 5.478721 3.689990 4.039438 4.716354 8 N 5.311256 5.530762 3.764543 2.877029 3.678081 9 N 2.616560 7.703393 4.770348 4.228998 4.269933 10 N 9.380794 14.714880 11.618666 11.771201 11.677236 11 C 7.291266 5.603043 4.940734 4.635506 5.253763 12 C 5.567492 5.705304 5.043441 3.066117 3.803655 13 C 4.270277 5.860954 3.016692 2.363694 3.220743 14 C 3.360595 4.936275 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479656 2.555328 16 C 5.107428 2.356445 3.648470 2.807291 2.527967 17 C 6.399337 1.355107 4.110262 4.197376 3.861913 18 C 7.140877 2.381253 3.646062 5.091839 4.871071 19 C 6.781608 3.628583 2.380274 4.904668 4.874085 20 C 5.605240 4.087892 1.380758 3.785762 3.912268 21 C 2.830447 5.850440 2.893987 2.408321 2.696359 22 C 1.790393 6.716669 4.206047 2.886540 2.994318 23 C 1.698850 8.486383 6.642857 4.471462 4.396624 24 C 2.575517 8.617273 6.099992 4.932266 4.896266 25 C 4.011059 9.847842 7.101516 6.395432 6.336175 26 C 4.700105 10.925789 8.461619 7.346302 7.251904 27 C 6.082071 12.106153 9.476553 8.689210 8.587789 28 C 6.793521 12.319781 9.329919 9.183300 9.101002 29 C 6.343185 11.380669 8.119114 8.448726 8.396604 30 C 5.032686 10.120461 6.916113 7.062326 7.026240 31 C 8.220538 13.632299 10.575223 10.610828 10.521390 32 H 8.342019 5.909576 5.522133 5.653986 6.213983 33 H 4.993402 6.081480 5.629913 2.761007 3.488137 34 H 4.812299 2.562904 4.547071 2.458646 2.022443 35 H 8.135749 2.602090 4.554214 6.134617 5.852200 36 H 3.777397 6.127606 2.220687 3.386374 3.655431 37 H 2.429820 9.261901 7.710821 5.246466 5.127718 38 H 4.407864 10.957790 8.849326 7.190148 7.080125 39 H 6.765253 12.959686 10.502996 9.471282 9.352733 40 H 7.178132 11.737706 8.247109 9.078418 9.040543 41 H 4.989974 9.453938 5.975307 6.634028 6.632046 42 H 4.939247 6.251112 2.348262 3.314719 4.082156 43 H 3.891795 6.758544 3.899695 2.545024 3.487690 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977228 6.048249 0.000000 10 N 15.606494 14.416626 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057573 15.580454 12 C 1.323743 2.218476 1.352605 6.815180 14.346693 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430344 2.506391 3.796639 11.413962 15 C 4.561499 3.364803 2.991390 4.689617 12.128858 16 C 4.557282 3.911101 3.605965 5.629034 12.994171 17 C 5.283283 4.543061 4.602408 6.674798 13.790445 18 C 5.985104 4.769641 5.097302 6.923817 13.772653 19 C 5.951561 4.300267 4.654834 6.200168 12.989029 20 C 5.277388 3.568782 3.633574 5.087785 12.180603 21 C 5.814067 4.650133 3.794542 2.386653 9.960318 22 C 6.773112 5.877548 4.862721 1.345164 8.930296 23 C 8.489887 8.011745 6.828856 2.312322 7.791515 24 C 8.901528 8.063339 7.018159 1.345298 6.878061 25 C 10.325224 9.372761 8.383128 2.446082 5.402306 26 C 11.318312 10.538900 9.469917 3.729639 4.841931 27 C 12.639309 11.763149 10.739327 4.874406 3.516101 28 C 13.055313 11.952628 11.044850 5.079394 2.596645 29 C 12.211040 10.943366 10.134178 4.231010 3.518594 30 C 10.840995 9.620494 8.781764 2.843136 4.843089 31 C 14.461078 13.306013 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014692 16.505502 33 H 2.152307 3.245387 2.138468 6.594585 14.029559 34 H 4.368198 4.261519 3.724579 5.829722 13.219670 35 H 6.821058 5.666028 6.106060 7.851112 14.450715 36 H 6.326921 4.811953 4.211763 2.560583 9.753045 37 H 9.204017 8.906642 7.672794 3.347844 7.725797 38 H 11.161071 10.596494 9.443248 4.087567 5.639787 39 H 13.431617 12.664874 11.593701 5.836734 3.497938 40 H 12.711437 11.289262 10.585812 4.867913 3.501520 41 H 10.255522 8.880316 8.146694 2.481502 5.659770 42 H 4.218344 2.507039 2.056517 4.784192 12.004481 43 H 3.991583 3.241553 2.081531 4.536813 11.814139 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534207 0.000000 14 C 4.369324 3.300799 1.558968 0.000000 15 C 4.254159 3.831081 2.579235 1.573445 0.000000 16 C 4.425530 4.039190 3.615111 2.580262 1.401510 17 C 4.942223 5.050590 4.761581 3.854034 2.405741 18 C 5.343037 5.807808 5.146054 4.386883 2.813472 19 C 5.164359 5.633656 4.462792 3.871028 2.426005 20 C 4.619211 4.716898 3.185869 2.597597 1.398650 21 C 5.724972 4.674811 2.502860 1.484638 2.454752 22 C 6.873996 5.537899 3.568173 2.581677 3.654543 23 C 8.863069 7.192526 5.639102 4.763541 5.902869 24 C 9.067846 7.623201 5.684934 4.818056 5.814727 25 C 10.432736 9.049766 7.005342 6.189095 7.091689 26 C 11.539667 10.017300 8.129475 7.329453 8.305328 27 C 12.807894 11.342012 9.366609 8.591023 9.503614 28 C 13.080058 11.788446 9.627609 8.875746 9.658153 29 C 12.120494 10.984762 8.704395 7.965588 8.641798 30 C 10.776044 9.613622 7.361247 6.589645 7.309067 31 C 14.455581 13.198263 11.002234 10.272741 11.014328 32 H 1.081384 3.140403 4.473709 5.328662 5.011332 33 H 3.156546 1.079719 2.864885 3.405813 4.217297 34 H 4.561062 3.807320 3.849485 2.806214 2.180823 35 H 6.134103 6.767239 6.219680 5.471201 3.898028 36 H 6.012013 5.288984 2.911296 2.196310 2.686320 37 H 9.685356 7.907563 6.551027 5.711266 6.867081 38 H 11.509104 9.850272 8.174972 7.377831 8.443742 39 H 13.671012 12.122782 10.246602 9.478425 10.434592 40 H 12.512649 11.526296 9.154965 8.456392 9.010526 41 H 10.079020 9.078214 6.728466 5.978274 6.574092 42 H 3.756653 3.344505 1.087218 2.182488 2.839844 43 H 4.117518 2.780123 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021248 22 C 4.540783 5.715958 6.141025 5.526016 4.324299 23 C 6.509108 7.707578 8.309218 7.852092 6.713303 24 C 6.610701 7.702143 8.074543 7.452032 6.352285 25 C 7.919212 8.922286 9.174655 8.490779 7.467100 26 C 9.044094 10.082913 10.428311 9.813490 8.782223 27 C 10.272666 11.249290 11.504066 10.845108 9.869082 28 C 10.513971 11.390278 11.474962 10.722588 9.826287 29 C 9.569424 10.382284 10.353038 9.530198 8.674622 30 C 8.241172 9.110855 9.149726 8.345394 7.422198 31 C 11.876414 12.705147 12.728603 11.956576 11.112026 32 H 5.086604 5.350364 5.607441 5.499842 5.185692 33 H 4.359217 5.512509 6.416598 6.292718 5.292111 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964584 4.882123 4.880103 3.925416 2.708518 37 H 7.370998 8.575978 9.255126 8.866915 7.742788 38 H 9.086620 10.192769 10.675507 10.149259 9.077170 39 H 11.152542 12.153096 12.468206 11.851700 10.865044 40 H 9.983463 10.699592 10.530709 9.644215 8.878212 41 H 7.577283 8.379290 8.305165 7.428188 6.543014 42 H 4.074026 5.032240 5.119574 4.191986 2.939638 43 H 4.482124 5.720742 6.187283 5.509445 4.195513 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812240 2.442871 0.000000 24 C 3.544704 2.237833 1.404746 0.000000 25 C 4.824388 3.621791 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358789 5.234186 4.281443 2.805662 29 C 6.493971 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182460 3.806720 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238560 32 H 6.658700 7.860389 9.906995 10.068034 11.413886 33 H 4.677305 5.292447 6.633098 7.236826 8.683984 34 H 3.900066 4.641357 6.316116 6.645584 8.018844 35 H 6.055597 7.136328 9.255111 8.987709 10.027570 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232705 4.868245 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972314 6.209213 5.929244 4.636920 3.411843 41 H 4.494659 3.793027 4.082658 2.679157 2.152291 42 H 2.708189 3.896639 6.115264 5.920243 7.114518 43 H 2.762208 3.465093 5.203439 5.370439 6.685018 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551571 13.803888 14.028649 13.026266 11.695786 33 H 9.538211 10.891120 11.453353 10.759528 9.389155 34 H 9.029714 10.313564 10.694861 9.862983 8.514571 35 H 11.277365 12.308077 12.226401 11.087994 9.938576 36 H 6.273535 7.347522 7.337419 6.239083 4.936969 37 H 2.890877 4.227553 5.280980 5.317094 4.325895 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324708 9.475647 9.584966 8.558945 7.270167 43 H 7.702320 8.952896 9.309837 8.492799 7.165704 31 32 33 34 35 31 C 0.000000 32 H 15.390486 0.000000 33 H 12.873938 4.171120 0.000000 34 H 12.084331 5.293153 3.905593 0.000000 35 H 13.437245 6.253917 7.399535 4.271843 0.000000 36 H 8.657389 6.852906 5.460127 4.524652 5.861396 37 H 6.615884 10.744229 7.243300 7.070908 10.186590 38 H 4.587020 12.549787 9.268173 8.943746 11.552515 39 H 2.679201 14.685608 11.606370 11.125660 13.273556 40 H 2.681504 13.369161 11.387863 10.377130 11.208250 41 H 4.603677 10.953888 8.965045 7.964010 9.080357 42 H 10.909965 4.600000 3.844973 4.543041 6.155049 43 H 10.686276 5.144262 2.780650 4.539335 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630162 2.217916 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559986 6.341969 4.964682 4.310061 0.000000 41 H 4.127676 4.811485 4.306961 4.963678 2.478657 42 H 2.693008 7.089642 8.500650 10.409184 8.892953 43 H 3.312481 6.035276 7.669757 9.776309 9.020991 41 42 43 41 H 0.000000 42 H 6.530430 0.000000 43 H 6.653109 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4596080634 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000022 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3228. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3362 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3228. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000235 -0.000000040 -0.000000146 2 9 -0.000000690 0.000000776 0.000000306 3 9 0.000000201 0.000000129 0.000000203 4 8 -0.000000573 0.000000094 -0.000000187 5 1 -0.000000333 0.000000230 -0.000000139 6 7 -0.000000764 0.000000048 -0.000000445 7 7 -0.000000415 -0.000000056 -0.000000289 8 7 -0.000000421 -0.000000084 -0.000000223 9 7 0.000000239 -0.000000141 0.000000125 10 7 0.000001263 -0.000000441 0.000000463 11 6 -0.000000658 0.000000084 -0.000000491 12 6 -0.000000784 -0.000000065 -0.000000568 13 6 -0.000000306 -0.000000107 -0.000000332 14 6 -0.000000154 -0.000000006 -0.000000038 15 6 -0.000000297 0.000000363 -0.000000015 16 6 -0.000000407 0.000000509 0.000000145 17 6 -0.000000502 0.000000591 0.000000148 18 6 -0.000000284 0.000000616 0.000000358 19 6 -0.000000089 0.000000493 0.000000332 20 6 -0.000000263 0.000000076 0.000000184 21 6 -0.000000036 0.000000017 0.000000003 22 6 0.000000036 -0.000000107 -0.000000193 23 6 0.000000041 -0.000000129 -0.000000053 24 6 0.000000221 -0.000000179 -0.000000058 25 6 0.000000417 -0.000000275 0.000000149 26 6 0.000000498 -0.000000311 -0.000000030 27 6 0.000000654 -0.000000367 0.000000176 28 6 0.000000863 -0.000000322 0.000000311 29 6 0.000000884 -0.000000252 0.000000307 30 6 0.000000668 -0.000000252 0.000000209 31 6 0.000001140 -0.000000480 0.000000198 32 1 -0.000000725 0.000000112 -0.000000365 33 1 -0.000000734 -0.000000015 -0.000000509 34 1 -0.000000616 0.000000454 0.000000055 35 1 -0.000000313 0.000000729 0.000000510 36 1 0.000000146 -0.000000026 0.000000042 37 1 -0.000000014 -0.000000164 -0.000000203 38 1 0.000000306 -0.000000268 -0.000000055 39 1 0.000000687 -0.000000389 0.000000055 40 1 0.000001043 -0.000000311 0.000000396 41 1 0.000000666 -0.000000184 0.000000256 42 1 -0.000000105 -0.000000167 -0.000000235 43 1 -0.000000254 -0.000000185 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001263 RMS 0.000000403 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 0.000000033 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -1.96D-11 DEPred=-4.00D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00347 0.00380 0.00630 0.00909 Eigenvalues --- 0.01210 0.01474 0.01479 0.01626 0.01735 Eigenvalues --- 0.01756 0.01767 0.01945 0.01988 0.02015 Eigenvalues --- 0.02018 0.02079 0.02084 0.02088 0.02127 Eigenvalues --- 0.02130 0.02153 0.02159 0.02166 0.02222 Eigenvalues --- 0.02252 0.02315 0.02348 0.02422 0.02450 Eigenvalues --- 0.02480 0.03701 0.04553 0.04746 0.05526 Eigenvalues --- 0.05777 0.06400 0.06452 0.07273 0.07547 Eigenvalues --- 0.07774 0.08159 0.09448 0.12416 0.12951 Eigenvalues --- 0.15112 0.15599 0.15771 0.15974 0.15991 Eigenvalues --- 0.16002 0.16005 0.16010 0.16016 0.16095 Eigenvalues --- 0.16257 0.17167 0.19056 0.19833 0.22036 Eigenvalues --- 0.22624 0.22809 0.23058 0.23689 0.23816 Eigenvalues --- 0.23945 0.24015 0.24322 0.24810 0.24949 Eigenvalues --- 0.25037 0.25095 0.25162 0.25680 0.25798 Eigenvalues --- 0.26585 0.28058 0.31085 0.32908 0.33540 Eigenvalues --- 0.34400 0.34653 0.35010 0.35111 0.35292 Eigenvalues --- 0.35380 0.35397 0.35513 0.35568 0.35720 Eigenvalues --- 0.35895 0.35967 0.36408 0.36971 0.38684 Eigenvalues --- 0.38935 0.39929 0.40754 0.41268 0.41920 Eigenvalues --- 0.42532 0.43323 0.44353 0.44524 0.45098 Eigenvalues --- 0.45318 0.45859 0.46067 0.46101 0.48020 Eigenvalues --- 0.48084 0.49529 0.50382 0.50624 0.50876 Eigenvalues --- 0.52287 0.52984 0.53775 0.54955 0.56833 Eigenvalues --- 0.58628 0.64919 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.15704224D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.96684128D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83140 -0.00000 0.00000 0.00000 0.00000 1.83140 A22 1.95072 0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 -0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81330 0.00000 0.00000 0.00000 0.00000 -0.81330 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79295 0.00000 0.00000 0.00001 0.00001 1.79296 D21 -0.32296 0.00000 0.00000 0.00001 0.00001 -0.32296 D22 -2.39762 0.00000 0.00000 0.00001 0.00001 -2.39762 D23 -1.31912 0.00000 0.00000 0.00001 0.00001 -1.31912 D24 2.84815 0.00000 0.00000 0.00001 0.00001 2.84816 D25 0.77349 0.00000 0.00000 0.00001 0.00001 0.77350 D26 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 -0.00000 -0.00000 1.12750 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 -0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 0.12301 -0.00000 0.00000 -0.00000 -0.00000 0.12300 D46 -3.01583 -0.00000 0.00000 -0.00000 -0.00000 -3.01583 D47 -1.91341 -0.00000 0.00000 -0.00000 -0.00000 -1.91342 D48 1.23093 -0.00000 0.00000 -0.00000 -0.00000 1.23093 D49 2.26342 -0.00000 0.00000 -0.00000 -0.00000 2.26341 D50 -0.87542 -0.00000 0.00000 -0.00000 -0.00000 -0.87542 D51 -3.11039 0.00000 0.00000 0.00000 0.00000 -3.11039 D52 -0.02581 0.00000 0.00000 0.00000 0.00000 -0.02581 D53 -0.01978 0.00000 0.00000 0.00000 0.00000 -0.01978 D54 3.06479 0.00000 0.00000 0.00000 0.00000 3.06479 D55 0.05325 0.00000 0.00000 0.00000 0.00000 0.05325 D56 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D57 -3.03652 0.00000 0.00000 0.00000 0.00000 -3.03652 D58 0.06269 -0.00000 0.00000 -0.00000 -0.00000 0.06269 D59 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 0.00000 0.00000 -0.05093 D61 0.05791 0.00000 0.00000 0.00000 0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 -0.00000 -0.00000 -3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09280 -0.00000 0.00000 -0.00004 -0.00004 -3.09284 D80 0.04892 -0.00000 0.00000 -0.00004 -0.00004 0.04888 D81 0.05841 -0.00000 0.00000 -0.00004 -0.00004 0.05836 D82 -3.08306 -0.00000 0.00000 -0.00004 -0.00004 -3.08310 D83 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.074080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177830 5.329230 7.730225 2 9 0 -0.352471 7.442784 1.382451 3 9 0 2.911016 10.177854 4.807653 4 8 0 2.682634 5.922037 5.015282 5 1 0 1.733424 5.730348 4.977671 6 7 0 5.247902 6.055607 1.650996 7 7 0 4.962058 8.134401 2.519940 8 7 0 4.760494 7.181961 3.475031 9 7 0 1.860820 7.715370 8.756004 10 7 0 -0.062198 9.163210 15.993528 11 6 0 5.250020 7.406124 1.452429 12 6 0 4.932720 5.954861 2.932716 13 6 0 4.388214 7.547656 4.827109 14 6 0 2.872754 7.325378 5.117548 15 6 0 1.983338 8.111512 4.084755 16 6 0 1.174383 7.414393 3.177094 17 6 0 0.426996 8.132317 2.250374 18 6 0 0.410613 9.531578 2.233925 19 6 0 1.240622 10.206253 3.112165 20 6 0 2.017303 9.506972 3.996674 21 6 0 2.518050 7.838149 6.464916 22 6 0 2.178755 7.114527 7.595242 23 6 0 1.753548 5.487969 9.367564 24 6 0 1.629724 6.834935 9.746588 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077117 6.424792 12.166346 27 6 0 0.734938 6.895688 13.427230 28 6 0 0.578266 8.275885 13.638741 29 6 0 0.769212 9.174218 12.574589 30 6 0 1.110836 8.693120 11.318219 31 6 0 0.224919 8.765767 14.938110 32 1 0 5.475512 7.864042 0.499090 33 1 0 4.818644 5.044452 3.501868 34 1 0 1.149747 6.332849 3.137404 35 1 0 -0.289864 10.037274 1.571070 36 1 0 2.519130 8.914715 6.591568 37 1 0 1.607356 4.609552 9.979813 38 1 0 1.197184 5.356367 12.027535 39 1 0 0.589819 6.202766 14.248186 40 1 0 0.648709 10.239221 12.738155 41 1 0 1.258616 9.380723 10.494334 42 1 0 4.640089 8.596544 4.962888 43 1 0 4.957692 6.938594 5.532859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152886 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816904 4.495443 4.603904 0.969103 0.000000 6 N 6.849087 5.775860 5.693719 4.232831 4.850166 7 N 6.539723 5.478725 3.690000 4.039438 4.716353 8 N 5.311256 5.530763 3.764549 2.877027 3.678079 9 N 2.616560 7.703392 4.770347 4.228998 4.269935 10 N 9.380795 14.714880 11.618662 11.771202 11.677239 11 C 7.291266 5.603048 4.940744 4.635505 5.253761 12 C 5.567488 5.705303 5.043445 3.066112 3.803648 13 C 4.270280 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479656 2.555327 16 C 5.107427 2.356445 3.648470 2.807291 2.527966 17 C 6.399335 1.355107 4.110262 4.197376 3.861911 18 C 7.140876 2.381253 3.646062 5.091838 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087893 1.380758 3.785761 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716668 4.206047 2.886541 2.994319 23 C 1.698850 8.486381 6.642857 4.471462 4.396625 24 C 2.575517 8.617271 6.099991 4.932267 4.896267 25 C 4.011060 9.847840 7.101514 6.395433 6.336177 26 C 4.700105 10.925769 8.461620 7.346302 7.251899 27 C 6.082072 12.106134 9.476552 8.689211 8.587784 28 C 6.793522 12.319780 9.329915 9.183300 9.101004 29 C 6.343185 11.380685 8.119108 8.448727 8.396613 30 C 5.032686 10.120479 6.916108 7.062327 7.026249 31 C 8.220539 13.632298 10.575219 10.610828 10.521392 32 H 8.342020 5.909584 5.522145 5.653985 6.213981 33 H 4.993396 6.081477 5.629914 2.760999 3.488127 34 H 4.812298 2.562904 4.547071 2.458645 2.022442 35 H 8.135747 2.602090 4.554214 6.134616 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261899 7.710821 5.246466 5.127719 38 H 4.407866 10.957755 8.849331 7.190149 7.080113 39 H 6.765254 12.959656 10.502997 9.471283 9.352725 40 H 7.178132 11.737736 8.247100 9.078419 9.040556 41 H 4.989975 9.453974 5.975298 6.634029 6.632062 42 H 4.939252 6.251108 2.348261 3.314719 4.082156 43 H 3.891800 6.758545 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044145 6.977232 6.048249 0.000000 10 N 15.606491 14.416629 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057575 15.580455 12 C 1.323743 2.218476 1.352605 6.815177 14.346690 13 C 3.612889 2.448795 1.449290 4.674619 12.128689 14 C 4.389832 3.430347 2.506391 3.796639 11.413961 15 C 4.561502 3.364809 2.991392 4.689617 12.128856 16 C 4.557283 3.911105 3.605965 5.629034 12.994171 17 C 5.283286 4.543067 4.602410 6.674798 13.790444 18 C 5.985110 4.769649 5.097305 6.923817 13.772652 19 C 5.951569 4.300278 4.654839 6.200167 12.989026 20 C 5.277395 3.568792 3.633578 5.087784 12.180599 21 C 5.814067 4.650137 3.794543 2.386653 9.960317 22 C 6.773110 5.877551 4.862722 1.345164 8.930296 23 C 8.489885 8.011748 6.828857 2.312322 7.791517 24 C 8.901526 8.063343 7.018161 1.345298 6.878061 25 C 10.325223 9.372765 8.383129 2.446081 5.402306 26 C 11.318318 10.538913 9.469928 3.729640 4.841931 27 C 12.639314 11.763160 10.739336 4.874407 3.516101 28 C 13.055311 11.952631 11.044850 5.079393 2.596645 29 C 12.211031 10.943361 10.134169 4.231009 3.518594 30 C 10.840986 9.620488 8.781754 2.843135 4.843089 31 C 14.461076 13.306016 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594579 14.029553 34 H 4.368196 4.261521 3.724577 5.829722 13.219671 35 H 6.821064 5.666036 6.106063 7.851112 14.450713 36 H 6.326922 4.811959 4.211764 2.560582 9.753043 37 H 9.204012 8.906644 7.672794 3.347844 7.725800 38 H 11.161085 10.596515 9.443268 4.087569 5.639787 39 H 13.431626 12.664890 11.593715 5.836735 3.497938 40 H 12.711424 11.289250 10.585797 4.867911 3.501520 41 H 10.255507 8.880302 8.146676 2.481499 5.659770 42 H 4.218344 2.507038 2.056517 4.784196 12.004484 43 H 3.991584 3.241551 2.081531 4.536812 11.814136 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534207 0.000000 14 C 4.369326 3.300797 1.558968 0.000000 15 C 4.254165 3.831081 2.579235 1.573445 0.000000 16 C 4.425534 4.039189 3.615110 2.580261 1.401510 17 C 4.942229 5.050589 4.761580 3.854033 2.405741 18 C 5.343046 5.807810 5.146053 4.386883 2.813472 19 C 5.164370 5.633660 4.462792 3.871028 2.426005 20 C 4.619221 4.716901 3.185869 2.597597 1.398650 21 C 5.724974 4.674809 2.502860 1.484638 2.454752 22 C 6.873997 5.537896 3.568174 2.581677 3.654543 23 C 8.863070 7.192523 5.639105 4.763542 5.902868 24 C 9.067848 7.623199 5.684937 4.818056 5.814726 25 C 10.432738 9.049763 7.005344 6.189095 7.091688 26 C 11.539677 10.017306 8.129488 7.329455 8.305322 27 C 12.807903 11.342017 9.366620 8.591025 9.503609 28 C 13.080060 11.788443 9.627610 8.875746 9.658151 29 C 12.120489 10.984752 8.704385 7.965586 8.641801 30 C 10.776039 9.613611 7.361236 6.589643 7.309071 31 C 14.455582 13.198260 11.002234 10.272740 11.014327 32 H 1.081384 3.140403 4.473709 5.328665 5.011339 33 H 3.156546 1.079719 2.864885 3.405809 4.217294 34 H 4.561062 3.807315 3.849484 2.806214 2.180823 35 H 6.134113 6.767241 6.219679 5.471201 3.898028 36 H 6.012018 5.288983 2.911295 2.196310 2.686321 37 H 9.685355 7.907558 6.551029 5.711267 6.867081 38 H 11.509121 9.850287 8.174996 7.377836 8.443732 39 H 13.671026 12.122793 10.246620 9.478428 10.434583 40 H 12.512638 11.526279 9.154947 8.456389 9.010533 41 H 10.079008 9.078195 6.728444 5.978270 6.574102 42 H 3.756653 3.344506 1.087218 2.182489 2.839841 43 H 4.117517 2.780125 1.092403 2.160799 3.509917 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713959 5.020984 4.298916 3.021247 22 C 4.540783 5.715958 6.141025 5.526015 4.324298 23 C 6.509106 7.707576 8.309216 7.852090 6.713302 24 C 6.610700 7.702141 8.074542 7.452030 6.352283 25 C 7.919211 8.922285 9.174653 8.490776 7.467098 26 C 9.044082 10.082896 10.428295 9.813479 8.782216 27 C 10.272656 11.249276 11.504052 10.845097 9.869076 28 C 10.513971 11.390277 11.474960 10.722585 9.826284 29 C 9.569434 10.382297 10.353050 9.530204 8.674623 30 C 8.241183 9.110870 9.149739 8.345402 7.422200 31 C 11.876413 12.705146 12.728601 11.956572 11.112022 32 H 5.086610 5.350373 5.607453 5.499856 5.185705 33 H 4.359213 5.512506 6.416597 6.292719 5.292111 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882124 4.880104 3.925417 2.708519 37 H 7.370997 8.575976 9.255125 8.866913 7.742786 38 H 9.086600 10.192741 10.675481 10.149242 9.077161 39 H 11.152526 12.153073 12.468183 11.851684 10.865035 40 H 9.983480 10.699615 10.530731 9.644228 8.878216 41 H 7.577305 8.379319 8.305193 7.428206 6.543021 42 H 4.074022 5.032236 5.119570 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860391 9.906997 10.068037 11.413889 33 H 4.677300 5.292441 6.633092 7.236820 8.683979 34 H 3.900066 4.641357 6.316114 6.645584 8.018843 35 H 6.055597 7.136328 9.255109 8.987707 10.027568 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868247 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972310 6.209212 5.929245 4.636920 3.411843 41 H 4.494654 3.793025 4.082659 2.679157 2.152291 42 H 2.708191 3.896642 6.115270 5.920249 7.114524 43 H 2.762206 3.465092 5.203443 5.370440 6.685019 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551581 13.803897 14.028652 13.026262 11.695782 33 H 9.538215 10.891122 11.453347 10.759514 9.389141 34 H 9.029702 10.313554 10.694861 9.862994 8.514583 35 H 11.277346 12.308059 12.226398 11.088009 9.938592 36 H 6.273537 7.347523 7.337418 6.239078 4.936965 37 H 2.890878 4.227554 5.280982 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324727 9.475664 9.584970 8.558936 7.270157 43 H 7.702338 8.952910 9.309836 8.492782 7.165686 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873932 4.171120 0.000000 34 H 12.084332 5.293155 3.905586 0.000000 35 H 13.437242 6.253931 7.399534 4.271843 0.000000 36 H 8.657387 6.852912 5.460123 4.524653 5.861398 37 H 6.615887 10.744229 7.243292 7.070908 10.186588 38 H 4.587020 12.549804 9.268186 8.943725 11.552483 39 H 2.679201 14.685622 11.606378 11.125643 13.273528 40 H 2.681504 13.369152 11.387844 10.377148 11.208278 41 H 4.603677 10.953878 8.965023 7.964032 9.080390 42 H 10.909968 4.599999 3.844974 4.543038 6.155045 43 H 10.686274 5.144261 2.780653 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630167 2.217913 0.000000 39 H 8.348695 4.668267 2.452870 0.000000 40 H 6.559979 6.341973 4.964681 4.310061 0.000000 41 H 4.127668 4.811489 4.306961 4.963678 2.478656 42 H 2.693009 7.089648 8.500681 10.409208 8.892934 43 H 3.312477 6.035279 7.669791 9.776333 9.020963 41 42 43 41 H 0.000000 42 H 6.530405 0.000000 43 H 6.653074 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098771 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594197552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2928 232. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000190 -0.000000072 -0.000000191 2 9 -0.000000635 0.000000813 0.000000308 3 9 0.000000134 0.000000122 0.000000213 4 8 -0.000000544 0.000000111 -0.000000131 5 1 -0.000000371 0.000000243 -0.000000110 6 7 -0.000000805 0.000000091 -0.000000447 7 7 -0.000000393 -0.000000009 -0.000000297 8 7 -0.000000547 -0.000000028 -0.000000260 9 7 0.000000218 -0.000000117 0.000000048 10 7 0.000001267 -0.000000450 0.000000438 11 6 -0.000000682 0.000000053 -0.000000455 12 6 -0.000000669 -0.000000081 -0.000000551 13 6 -0.000000247 -0.000000194 -0.000000279 14 6 -0.000000129 -0.000000043 -0.000000031 15 6 -0.000000304 0.000000361 0.000000050 16 6 -0.000000501 0.000000464 0.000000060 17 6 -0.000000545 0.000000442 0.000000180 18 6 -0.000000300 0.000000690 0.000000407 19 6 -0.000000004 0.000000431 0.000000428 20 6 -0.000000195 0.000000231 -0.000000008 21 6 -0.000000045 -0.000000024 -0.000000017 22 6 0.000000034 -0.000000044 -0.000000110 23 6 -0.000000003 -0.000000126 -0.000000098 24 6 0.000000246 -0.000000182 -0.000000038 25 6 0.000000458 -0.000000239 0.000000136 26 6 0.000000477 -0.000000316 -0.000000006 27 6 0.000000688 -0.000000366 0.000000163 28 6 0.000000882 -0.000000344 0.000000273 29 6 0.000000860 -0.000000265 0.000000271 30 6 0.000000671 -0.000000237 0.000000218 31 6 0.000001116 -0.000000451 0.000000266 32 1 -0.000000728 0.000000110 -0.000000353 33 1 -0.000000746 -0.000000040 -0.000000508 34 1 -0.000000609 0.000000463 0.000000044 35 1 -0.000000332 0.000000751 0.000000476 36 1 0.000000153 -0.000000022 0.000000039 37 1 -0.000000021 -0.000000183 -0.000000192 38 1 0.000000323 -0.000000278 -0.000000061 39 1 0.000000694 -0.000000391 0.000000060 40 1 0.000001029 -0.000000307 0.000000396 41 1 0.000000646 -0.000000188 0.000000253 42 1 -0.000000120 -0.000000175 -0.000000216 43 1 -0.000000229 -0.000000203 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000027 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -1.82D-12 DEPred=-4.07D-12 R= 4.46D-01 Trust test= 4.46D-01 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00344 0.00383 0.00623 0.00895 Eigenvalues --- 0.01210 0.01473 0.01479 0.01626 0.01734 Eigenvalues --- 0.01756 0.01768 0.01944 0.01986 0.02015 Eigenvalues --- 0.02018 0.02078 0.02083 0.02088 0.02127 Eigenvalues --- 0.02130 0.02154 0.02159 0.02166 0.02226 Eigenvalues --- 0.02256 0.02318 0.02353 0.02422 0.02448 Eigenvalues --- 0.02484 0.03691 0.04578 0.04745 0.05523 Eigenvalues --- 0.05763 0.06401 0.06421 0.07275 0.07560 Eigenvalues --- 0.07770 0.08159 0.09438 0.12424 0.12955 Eigenvalues --- 0.15166 0.15520 0.15772 0.15972 0.15991 Eigenvalues --- 0.16001 0.16003 0.16007 0.16017 0.16100 Eigenvalues --- 0.16250 0.17191 0.18993 0.19787 0.22037 Eigenvalues --- 0.22597 0.22805 0.23053 0.23682 0.23800 Eigenvalues --- 0.23938 0.24023 0.24328 0.24780 0.24929 Eigenvalues --- 0.25040 0.25094 0.25174 0.25685 0.25801 Eigenvalues --- 0.26597 0.28074 0.31095 0.32924 0.33538 Eigenvalues --- 0.34392 0.34652 0.35010 0.35107 0.35293 Eigenvalues --- 0.35380 0.35397 0.35514 0.35567 0.35713 Eigenvalues --- 0.35895 0.35969 0.36372 0.36829 0.38665 Eigenvalues --- 0.38944 0.40000 0.40710 0.41281 0.41923 Eigenvalues --- 0.42515 0.43264 0.44273 0.44542 0.45034 Eigenvalues --- 0.45358 0.45861 0.46080 0.46100 0.48002 Eigenvalues --- 0.48120 0.49531 0.50438 0.50633 0.50924 Eigenvalues --- 0.52280 0.52972 0.53746 0.54964 0.56426 Eigenvalues --- 0.58613 0.64835 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.53098145D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.04320445D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14142 A15 1.96875 -0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83140 0.00000 0.00000 0.00000 0.00000 1.83140 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 -0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81330 0.00000 0.00000 -0.00000 -0.00000 -0.81330 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 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0.00000 0.00000 0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09284 0.00000 0.00000 0.00006 0.00006 -3.09278 D80 0.04888 0.00000 0.00000 0.00006 0.00006 0.04894 D81 0.05836 0.00000 0.00000 0.00006 0.00006 0.05842 D82 -3.08310 0.00000 0.00000 0.00006 0.00006 -3.08304 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.300258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177810 5.329230 7.730222 2 9 0 -0.352465 7.442812 1.382440 3 9 0 2.911036 10.177850 4.807655 4 8 0 2.682617 5.922036 5.015281 5 1 0 1.733405 5.730355 4.977668 6 7 0 5.247893 6.055597 1.650997 7 7 0 4.962066 8.134390 2.519948 8 7 0 4.760491 7.181947 3.475035 9 7 0 1.860816 7.715371 8.756004 10 7 0 -0.062192 9.163206 15.993533 11 6 0 5.250025 7.406115 1.452435 12 6 0 4.932707 5.954849 2.932715 13 6 0 4.388211 7.547640 4.827114 14 6 0 2.872748 7.325375 5.117548 15 6 0 1.983342 8.111517 4.084753 16 6 0 1.174384 7.414406 3.177089 17 6 0 0.427006 8.132337 2.250366 18 6 0 0.410636 9.531599 2.233918 19 6 0 1.240648 10.206266 3.112161 20 6 0 2.017319 9.506977 3.996673 21 6 0 2.518045 7.838148 6.464915 22 6 0 2.178746 7.114527 7.595240 23 6 0 1.753532 5.487969 9.367562 24 6 0 1.629717 6.834937 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077183 6.424796 12.166362 27 6 0 0.735007 6.895691 13.427248 28 6 0 0.578269 8.275883 13.638744 29 6 0 0.769148 9.174212 12.574577 30 6 0 1.110770 8.693116 11.318205 31 6 0 0.224924 8.765764 14.938114 32 1 0 5.475525 7.864034 0.499099 33 1 0 4.818620 5.044438 3.501863 34 1 0 1.149738 6.332863 3.137398 35 1 0 -0.289834 10.037301 1.571061 36 1 0 2.519131 8.914713 6.591568 37 1 0 1.607332 4.609554 9.979811 38 1 0 1.197306 5.356377 12.027563 39 1 0 0.589941 6.202773 14.248216 40 1 0 0.648594 10.239211 12.738131 41 1 0 1.258499 9.380715 10.494309 42 1 0 4.640095 8.596526 4.962897 43 1 0 4.957682 6.938571 5.532863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152891 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495444 4.603904 0.969103 0.000000 6 N 6.849088 5.775855 5.693713 4.232835 4.850170 7 N 6.539722 5.478726 3.689995 4.039441 4.716357 8 N 5.311254 5.530761 3.764545 2.877029 3.678081 9 N 2.616560 7.703398 4.770348 4.228998 4.269936 10 N 9.380793 14.714891 11.618667 11.771201 11.677239 11 C 7.291266 5.603047 4.940738 4.635509 5.253765 12 C 5.567488 5.705298 5.043441 3.066115 3.803651 13 C 4.270276 5.860953 3.016692 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590031 3.633958 2.377591 2.479657 2.555328 16 C 5.107431 2.356445 3.648470 2.807292 2.527967 17 C 6.399340 1.355107 4.110263 4.197376 3.861913 18 C 7.140880 2.381253 3.646062 5.091839 4.871071 19 C 6.781610 3.628583 2.380274 4.904668 4.874085 20 C 5.605241 4.087893 1.380758 3.785762 3.912268 21 C 2.830447 5.850442 2.893987 2.408321 2.696360 22 C 1.790393 6.716672 4.206047 2.886540 2.994319 23 C 1.698850 8.486389 6.642857 4.471461 4.396627 24 C 2.575517 8.617280 6.099992 4.932266 4.896269 25 C 4.011059 9.847851 7.101516 6.395432 6.336179 26 C 4.700104 10.925805 8.461619 7.346301 7.251910 27 C 6.082071 12.106169 9.476552 8.689210 8.587794 28 C 6.793521 12.319791 9.329919 9.183299 9.101005 29 C 6.343184 11.380671 8.119116 8.448726 8.396605 30 C 5.032686 10.120462 6.916115 7.062326 7.026240 31 C 8.220537 13.632309 10.575224 10.610827 10.521393 32 H 8.342020 5.909584 5.522138 5.653989 6.213986 33 H 4.993397 6.081469 5.629911 2.761000 3.488128 34 H 4.812301 2.562904 4.547071 2.458646 2.022443 35 H 8.135753 2.602090 4.554214 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261907 7.710821 5.246466 5.127721 38 H 4.407864 10.957812 8.849324 7.190147 7.080133 39 H 6.765253 12.959707 10.502994 9.471282 9.352740 40 H 7.178132 11.737704 8.247112 9.078418 9.040542 41 H 4.989974 9.453931 5.975310 6.634028 6.632043 42 H 4.939246 6.251110 2.348262 3.314719 4.082156 43 H 3.891793 6.758544 3.899694 2.545025 3.487691 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977229 6.048247 0.000000 10 N 15.606491 14.416626 13.560842 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057574 15.580453 12 C 1.323743 2.218476 1.352605 6.815178 14.346690 13 C 3.612889 2.448795 1.449290 4.674616 12.128687 14 C 4.389832 3.430347 2.506391 3.796639 11.413962 15 C 4.561499 3.364808 2.991390 4.689620 12.128862 16 C 4.557280 3.911106 3.605964 5.629038 12.994178 17 C 5.283281 4.543067 4.602407 6.674803 13.790454 18 C 5.985102 4.769646 5.097301 6.923822 13.772664 19 C 5.951560 4.300273 4.654834 6.200171 12.989037 20 C 5.277389 3.568788 3.633574 5.087788 12.180607 21 C 5.814067 4.650136 3.794542 2.386653 9.960319 22 C 6.773111 5.877549 4.862720 1.345164 8.930297 23 C 8.489885 8.011744 6.828854 2.312322 7.791515 24 C 8.901525 8.063339 7.018157 1.345298 6.878061 25 C 10.325222 9.372761 8.383125 2.446082 5.402306 26 C 11.318305 10.538896 9.469910 3.729639 4.841931 27 C 12.639303 11.763145 10.739321 4.874406 3.516101 28 C 13.055311 11.952628 11.044847 5.079394 2.596645 29 C 12.211041 10.943370 10.134180 4.231011 3.518594 30 C 10.840997 9.620498 8.781766 2.843137 4.843089 31 C 14.461076 13.306013 12.429080 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014694 16.505503 33 H 2.152307 3.245387 2.138468 6.594581 14.029554 34 H 4.368197 4.261524 3.724578 5.829725 13.219675 35 H 6.821054 5.666032 6.106058 7.851119 14.450729 36 H 6.326921 4.811956 4.211763 2.560583 9.753047 37 H 9.204014 8.906641 7.672792 3.347844 7.725795 38 H 11.161062 10.596486 9.443237 4.087566 5.639787 39 H 13.431608 12.664868 11.593692 5.836734 3.497938 40 H 12.711441 11.289269 10.585817 4.867914 3.501520 41 H 10.255528 8.880325 8.146701 2.481504 5.659770 42 H 4.218344 2.507037 2.056517 4.784191 12.004480 43 H 3.991585 3.241551 2.081531 4.536809 11.814133 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534207 0.000000 14 C 4.369327 3.300798 1.558968 0.000000 15 C 4.254163 3.831078 2.579235 1.573445 0.000000 16 C 4.425534 4.039185 3.615110 2.580262 1.401510 17 C 4.942227 5.050584 4.761580 3.854034 2.405741 18 C 5.343040 5.807804 5.146053 4.386883 2.813472 19 C 5.164363 5.633653 4.462791 3.871028 2.426005 20 C 4.619215 4.716896 3.185869 2.597597 1.398650 21 C 5.724974 4.674810 2.502860 1.484638 2.454753 22 C 6.873997 5.537896 3.568172 2.581677 3.654544 23 C 8.863068 7.192523 5.639100 4.763541 5.902871 24 C 9.067846 7.623198 5.684932 4.818056 5.814729 25 C 10.432736 9.049762 7.005339 6.189095 7.091692 26 C 11.539663 10.017292 8.129468 7.329452 8.305333 27 C 12.807890 11.342005 9.366602 8.591023 9.503620 28 C 13.080058 11.788442 9.627607 8.875746 9.658157 29 C 12.120497 10.984763 8.704397 7.965589 8.641800 30 C 10.776048 9.613623 7.361250 6.589646 7.309068 31 C 14.455581 13.198260 11.002232 10.272741 11.014332 32 H 1.081384 3.140403 4.473709 5.328665 5.011337 33 H 3.156546 1.079719 2.864885 3.405809 4.217291 34 H 4.561066 3.807314 3.849484 2.806214 2.180823 35 H 6.134106 6.767234 6.219678 5.471201 3.898028 36 H 6.012016 5.288983 2.911296 2.196310 2.686320 37 H 9.685355 7.907559 6.551025 5.711266 6.867084 38 H 11.509096 9.850261 8.174960 7.377829 8.443748 39 H 13.671006 12.122773 10.246593 9.478425 10.434598 40 H 12.512655 11.526299 9.154970 8.456394 9.010527 41 H 10.079028 9.078219 6.728474 5.978276 6.574091 42 H 3.756652 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780126 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713960 5.020985 4.298917 3.021248 22 C 4.540786 5.715961 6.141028 5.526018 4.324300 23 C 6.509112 7.707583 8.309223 7.852096 6.713305 24 C 6.610705 7.702149 8.074550 7.452036 6.352288 25 C 7.919217 8.922293 9.174662 8.490785 7.467103 26 C 9.044103 10.082926 10.428324 9.813500 8.782228 27 C 10.272676 11.249304 11.504080 10.845118 9.869088 28 C 10.513977 11.390286 11.474972 10.722596 9.826291 29 C 9.569426 10.382287 10.353042 9.530202 8.674624 30 C 8.241172 9.110857 9.149728 8.345397 7.422199 31 C 11.876420 12.705157 12.728613 11.956584 11.112030 32 H 5.086611 5.350371 5.607447 5.499848 5.185698 33 H 4.359208 5.512499 6.416590 6.292712 5.292106 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.371002 8.575983 9.255132 8.866919 7.742790 38 H 9.086633 10.192787 10.675524 10.149271 9.077175 39 H 11.152555 12.153113 12.468223 11.851712 10.865050 40 H 9.983462 10.699591 10.530710 9.644217 8.878214 41 H 7.577279 8.379285 8.305161 7.428187 6.543014 42 H 4.074024 5.032238 5.119571 4.191984 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812240 2.442871 0.000000 24 C 3.544704 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658703 7.860391 9.906995 10.068035 11.413887 33 H 4.677301 5.292443 6.633092 7.236821 8.683979 34 H 3.900066 4.641359 6.316119 6.645588 8.018848 35 H 6.055599 7.136332 9.255118 8.987717 10.027580 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232703 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494662 3.793028 4.082657 2.679157 2.152291 42 H 2.708189 3.896638 6.115263 5.920241 7.114517 43 H 2.762207 3.465090 5.203435 5.370434 6.685013 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551567 13.803885 14.028649 13.026270 11.695791 33 H 9.538202 10.891111 11.453348 10.759526 9.389154 34 H 9.029723 10.313573 10.694866 9.862984 8.514571 35 H 11.277381 12.308094 12.226413 11.087999 9.938579 36 H 6.273534 7.347521 7.337420 6.239085 4.936972 37 H 2.890877 4.227552 5.280978 5.317092 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324701 9.475641 9.584965 8.558949 7.270172 43 H 7.702308 8.952884 9.309832 8.492800 7.165706 31 32 33 34 35 31 C 0.000000 32 H 15.390487 0.000000 33 H 12.873933 4.171120 0.000000 34 H 12.084336 5.293160 3.905582 0.000000 35 H 13.437258 6.253923 7.399526 4.271843 0.000000 36 H 8.657390 6.852909 5.460125 4.524652 5.861398 37 H 6.615883 10.744229 7.243294 7.070912 10.186597 38 H 4.587020 12.549780 9.268160 8.943759 11.552536 39 H 2.679201 14.685603 11.606359 11.125671 13.273578 40 H 2.681504 13.369168 11.387864 10.377128 11.208251 41 H 4.603677 10.953897 8.965047 7.964005 9.080352 42 H 10.909964 4.599998 3.844974 4.543039 6.155046 43 H 10.686271 5.144261 2.780655 4.539335 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630160 2.217917 0.000000 39 H 8.348691 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127680 4.811484 4.306961 4.963678 2.478657 42 H 2.693009 7.089641 8.500639 10.409175 8.892961 43 H 3.312480 6.035273 7.669739 9.776294 9.020996 41 42 43 41 H 0.000000 42 H 6.530441 0.000000 43 H 6.653117 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098775 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594305133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3297 1825. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 947 578. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000203 -0.000000066 -0.000000177 2 9 -0.000000676 0.000000787 0.000000298 3 9 0.000000163 0.000000125 0.000000190 4 8 -0.000000471 0.000000114 -0.000000224 5 1 -0.000000450 0.000000204 -0.000000118 6 7 -0.000000809 0.000000015 -0.000000455 7 7 -0.000000436 0.000000020 -0.000000285 8 7 -0.000000436 -0.000000078 -0.000000342 9 7 0.000000247 -0.000000109 0.000000041 10 7 0.000001281 -0.000000462 0.000000407 11 6 -0.000000674 0.000000059 -0.000000369 12 6 -0.000000710 -0.000000051 -0.000000530 13 6 -0.000000321 -0.000000096 -0.000000294 14 6 -0.000000161 0.000000050 -0.000000089 15 6 -0.000000282 0.000000242 0.000000052 16 6 -0.000000414 0.000000478 0.000000155 17 6 -0.000000478 0.000000653 0.000000208 18 6 -0.000000283 0.000000616 0.000000382 19 6 -0.000000162 0.000000456 0.000000260 20 6 -0.000000176 0.000000145 0.000000171 21 6 -0.000000035 0.000000025 -0.000000051 22 6 -0.000000011 -0.000000090 -0.000000026 23 6 0.000000032 -0.000000141 -0.000000117 24 6 0.000000245 -0.000000184 0.000000003 25 6 0.000000434 -0.000000245 0.000000096 26 6 0.000000482 -0.000000301 0.000000011 27 6 0.000000655 -0.000000338 0.000000130 28 6 0.000000877 -0.000000342 0.000000282 29 6 0.000000893 -0.000000289 0.000000323 30 6 0.000000666 -0.000000234 0.000000206 31 6 0.000001111 -0.000000441 0.000000277 32 1 -0.000000723 0.000000109 -0.000000374 33 1 -0.000000736 -0.000000040 -0.000000523 34 1 -0.000000617 0.000000439 0.000000027 35 1 -0.000000305 0.000000740 0.000000519 36 1 0.000000142 -0.000000018 0.000000069 37 1 -0.000000023 -0.000000184 -0.000000189 38 1 0.000000302 -0.000000298 -0.000000068 39 1 0.000000684 -0.000000404 0.000000064 40 1 0.000001043 -0.000000290 0.000000400 41 1 0.000000670 -0.000000179 0.000000253 42 1 -0.000000098 -0.000000161 -0.000000225 43 1 -0.000000235 -0.000000233 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000400 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 0.000000021 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= 3.09D-11 DEPred=-6.30D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00348 0.00386 0.00598 0.00886 Eigenvalues --- 0.01216 0.01470 0.01479 0.01627 0.01735 Eigenvalues --- 0.01756 0.01767 0.01945 0.01993 0.02015 Eigenvalues --- 0.02018 0.02080 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02151 0.02160 0.02166 0.02221 Eigenvalues --- 0.02250 0.02317 0.02359 0.02423 0.02448 Eigenvalues --- 0.02488 0.03698 0.04585 0.04756 0.05520 Eigenvalues --- 0.05760 0.06413 0.06425 0.07286 0.07586 Eigenvalues --- 0.07778 0.08159 0.09441 0.12445 0.12967 Eigenvalues --- 0.15180 0.15501 0.15777 0.15973 0.15990 Eigenvalues --- 0.15996 0.16003 0.16007 0.16019 0.16105 Eigenvalues --- 0.16245 0.17186 0.18984 0.19819 0.22040 Eigenvalues --- 0.22605 0.22798 0.23052 0.23663 0.23785 Eigenvalues --- 0.23938 0.24023 0.24324 0.24742 0.24919 Eigenvalues --- 0.25043 0.25096 0.25187 0.25653 0.25800 Eigenvalues --- 0.26606 0.28071 0.31128 0.32925 0.33544 Eigenvalues --- 0.34389 0.34650 0.35012 0.35105 0.35293 Eigenvalues --- 0.35380 0.35397 0.35513 0.35565 0.35701 Eigenvalues --- 0.35894 0.35971 0.36328 0.36742 0.38695 Eigenvalues --- 0.38951 0.40022 0.40687 0.41286 0.41924 Eigenvalues --- 0.42504 0.43064 0.44248 0.44549 0.44999 Eigenvalues --- 0.45362 0.45862 0.46071 0.46098 0.48011 Eigenvalues --- 0.48180 0.49601 0.50436 0.50631 0.50931 Eigenvalues --- 0.52279 0.52965 0.53677 0.54970 0.56023 Eigenvalues --- 0.58630 0.64761 1.25818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.05240337D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.01480860D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14142 -0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83140 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 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2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81330 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 0.00000 0.00000 -0.00000 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0.12301 -0.00000 0.00000 -0.00001 -0.00001 0.12300 D46 -3.01583 -0.00000 0.00000 -0.00000 -0.00000 -3.01584 D47 -1.91341 -0.00000 0.00000 -0.00001 -0.00001 -1.91342 D48 1.23093 -0.00000 0.00000 -0.00000 -0.00000 1.23093 D49 2.26342 -0.00000 0.00000 -0.00001 -0.00001 2.26341 D50 -0.87542 -0.00000 0.00000 -0.00000 -0.00000 -0.87543 D51 -3.11039 -0.00000 0.00000 -0.00000 -0.00000 -3.11039 D52 -0.02581 0.00000 0.00000 -0.00000 -0.00000 -0.02581 D53 -0.01978 0.00000 0.00000 -0.00000 -0.00000 -0.01978 D54 3.06479 0.00000 0.00000 -0.00000 -0.00000 3.06479 D55 0.05325 0.00000 0.00000 0.00000 0.00000 0.05325 D56 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D57 -3.03652 -0.00000 0.00000 0.00000 0.00000 -3.03652 D58 0.06269 -0.00000 0.00000 0.00000 0.00000 0.06269 D59 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 -0.00000 -0.00000 -0.05093 D61 0.05791 0.00000 0.00000 0.00000 0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 0.00000 0.00000 -3.13760 D63 -3.11643 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0.00000 -0.00008 -0.00008 0.05834 D82 -3.08304 -0.00000 0.00000 -0.00008 -0.00008 -3.08312 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 -0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00001 0.00001 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.037465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177835 5.329229 7.730227 2 9 0 -0.352472 7.442772 1.382455 3 9 0 2.911010 10.177853 4.807652 4 8 0 2.682641 5.922036 5.015285 5 1 0 1.733431 5.730345 4.977672 6 7 0 5.247899 6.055617 1.650991 7 7 0 4.962060 8.134409 2.519940 8 7 0 4.760495 7.181966 3.475029 9 7 0 1.860823 7.715370 8.756005 10 7 0 -0.062201 9.163213 15.993526 11 6 0 5.250020 7.406134 1.452427 12 6 0 4.932717 5.954868 2.932711 13 6 0 4.388216 7.547660 4.827108 14 6 0 2.872757 7.325377 5.117549 15 6 0 1.983338 8.111508 4.084756 16 6 0 1.174384 7.414386 3.177097 17 6 0 0.426994 8.132307 2.250377 18 6 0 0.410607 9.531569 2.233927 19 6 0 1.240614 10.206247 3.112166 20 6 0 2.017299 9.506969 3.996675 21 6 0 2.518053 7.838149 6.464917 22 6 0 2.178760 7.114526 7.595243 23 6 0 1.753552 5.487968 9.367566 24 6 0 1.629726 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077094 6.424791 12.166341 27 6 0 0.734914 6.895687 13.427225 28 6 0 0.578265 8.275887 13.638740 29 6 0 0.769234 9.174220 12.574594 30 6 0 1.110858 8.693122 11.318224 31 6 0 0.224917 8.765770 14.938109 32 1 0 5.475513 7.864053 0.499089 33 1 0 4.818640 5.044457 3.501860 34 1 0 1.149751 6.332843 3.137407 35 1 0 -0.289872 10.037262 1.571072 36 1 0 2.519131 8.914714 6.591569 37 1 0 1.607362 4.609551 9.979815 38 1 0 1.197141 5.356365 12.027527 39 1 0 0.589777 6.202765 14.248177 40 1 0 0.648748 10.239225 12.738163 41 1 0 1.258656 9.380725 10.494343 42 1 0 4.640088 8.596548 4.962887 43 1 0 4.957697 6.938599 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972122 4.266995 0.000000 5 H 2.816904 4.495440 4.603904 0.969103 0.000000 6 N 6.849090 5.775852 5.693715 4.232832 4.850165 7 N 6.539727 5.478730 3.690000 4.039442 4.716356 8 N 5.311259 5.530761 3.764547 2.877028 3.678078 9 N 2.616560 7.703391 4.770347 4.228998 4.269936 10 N 9.380795 14.714876 11.618660 11.771201 11.677239 11 C 7.291270 5.603049 4.940742 4.635508 5.253762 12 C 5.567491 5.705294 5.043442 3.066111 3.803645 13 C 4.270282 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479656 2.555326 16 C 5.107425 2.356445 3.648470 2.807291 2.527964 17 C 6.399332 1.355107 4.110262 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091838 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785761 3.912266 21 C 2.830447 5.850441 2.893987 2.408321 2.696362 22 C 1.790392 6.716667 4.206046 2.886540 2.994320 23 C 1.698850 8.486377 6.642856 4.471462 4.396625 24 C 2.575517 8.617268 6.099991 4.932266 4.896268 25 C 4.011060 9.847837 7.101513 6.395432 6.336178 26 C 4.700106 10.925756 8.461621 7.346302 7.251896 27 C 6.082072 12.106122 9.476552 8.689210 8.587782 28 C 6.793522 12.319776 9.329914 9.183300 9.101005 29 C 6.343186 11.380690 8.119105 8.448727 8.396617 30 C 5.032687 10.120485 6.916105 7.062327 7.026254 31 C 8.220539 13.632294 10.575217 10.610828 10.521393 32 H 8.342024 5.909587 5.522143 5.653989 6.213984 33 H 4.993398 6.081463 5.629911 2.760994 3.488119 34 H 4.812296 2.562904 4.547072 2.458645 2.022440 35 H 8.135744 2.602090 4.554214 6.134616 5.852197 36 H 3.777397 6.127609 2.220686 3.386374 3.655434 37 H 2.429820 9.261894 7.710821 5.246466 5.127719 38 H 4.407866 10.957735 8.849332 7.190148 7.080107 39 H 6.765254 12.959639 10.502997 9.471282 9.352720 40 H 7.178133 11.737747 8.247096 9.078419 9.040562 41 H 4.989975 9.453989 5.975294 6.634029 6.632070 42 H 4.939254 6.251108 2.348261 3.314719 4.082156 43 H 3.891804 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977233 6.048250 0.000000 10 N 15.606493 14.416628 13.560845 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674620 12.128690 14 C 4.389831 3.430349 2.506391 3.796639 11.413961 15 C 4.561498 3.364812 2.991390 4.689616 12.128855 16 C 4.557277 3.911109 3.605963 5.629033 12.994168 17 C 5.283279 4.543071 4.602407 6.674797 13.790440 18 C 5.985102 4.769652 5.097302 6.923815 13.772648 19 C 5.951562 4.300279 4.654836 6.200166 12.989022 20 C 5.277390 3.568793 3.633576 5.087784 12.180597 21 C 5.814066 4.650138 3.794542 2.386653 9.960316 22 C 6.773111 5.877553 4.862723 1.345164 8.930296 23 C 8.489889 8.011751 6.828860 2.312322 7.791517 24 C 8.901529 8.063345 7.018163 1.345298 6.878061 25 C 10.325226 9.372767 8.383131 2.446081 5.402306 26 C 11.318325 10.538919 9.469935 3.729640 4.841931 27 C 12.639321 11.763166 10.739342 4.874407 3.516101 28 C 13.055314 11.952632 11.044851 5.079393 2.596644 29 C 12.211029 10.943357 10.134166 4.231008 3.518594 30 C 10.840984 9.620484 8.781751 2.843134 4.843089 31 C 14.461078 13.306016 12.429083 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505504 33 H 2.152307 3.245387 2.138468 6.594580 14.029557 34 H 4.368192 4.261526 3.724576 5.829721 13.219668 35 H 6.821055 5.666038 6.106060 7.851111 14.450709 36 H 6.326920 4.811958 4.211763 2.560582 9.753042 37 H 9.204017 8.906647 7.672797 3.347844 7.725801 38 H 11.161097 10.596526 9.443280 4.087570 5.639786 39 H 13.431636 12.664898 11.593724 5.836735 3.497938 40 H 12.711418 11.289242 10.585790 4.867910 3.501520 41 H 10.255500 8.880293 8.146667 2.481498 5.659770 42 H 4.218344 2.507036 2.056517 4.784196 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814140 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534207 0.000000 14 C 4.369327 3.300795 1.558968 0.000000 15 C 4.254165 3.831076 2.579234 1.573445 0.000000 16 C 4.425535 4.039181 3.615109 2.580261 1.401510 17 C 4.942229 5.050581 4.761580 3.854033 2.405741 18 C 5.343045 5.807802 5.146053 4.386883 2.813472 19 C 5.164368 5.633653 4.462792 3.871029 2.426005 20 C 4.619219 4.716895 3.185869 2.597597 1.398650 21 C 5.724974 4.674808 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568175 2.581677 3.654542 23 C 8.863073 7.192527 5.639108 4.763542 5.902867 24 C 9.067850 7.623201 5.684939 4.818056 5.814725 25 C 10.432740 9.049766 7.005346 6.189095 7.091686 26 C 11.539683 10.017314 8.129496 7.329456 8.305318 27 C 12.807908 11.342024 9.366626 8.591025 9.503605 28 C 13.080061 11.788445 9.627611 8.875746 9.658150 29 C 12.120485 10.984750 8.704382 7.965585 8.641802 30 C 10.776035 9.613608 7.361232 6.589642 7.309073 31 C 14.455583 13.198262 11.002235 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328666 5.011340 33 H 3.156546 1.079719 2.864885 3.405805 4.217286 34 H 4.561065 3.807308 3.849484 2.806214 2.180823 35 H 6.134111 6.767233 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911295 2.196310 2.686322 37 H 9.685359 7.907562 6.551032 5.711266 6.867079 38 H 11.509132 9.850300 8.175008 7.377838 8.443727 39 H 13.671034 12.122803 10.246629 9.478429 10.434578 40 H 12.512631 11.526274 9.154940 8.456387 9.010536 41 H 10.079000 9.078188 6.728434 5.978268 6.574106 42 H 3.756652 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780127 1.092403 2.160799 3.509917 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369155 0.000000 21 C 3.576980 4.713959 5.020984 4.298916 3.021248 22 C 4.540782 5.715957 6.141024 5.526015 4.324297 23 C 6.509103 7.707572 8.309213 7.852088 6.713300 24 C 6.610698 7.702138 8.074539 7.452028 6.352282 25 C 7.919209 8.922281 9.174649 8.490774 7.467096 26 C 9.044074 10.082886 10.428285 9.813472 8.782212 27 C 10.272649 11.249266 11.504042 10.845091 9.869072 28 C 10.513968 11.390273 11.474956 10.722582 9.826282 29 C 9.569436 10.382301 10.353053 9.530206 8.674623 30 C 8.241186 9.110874 9.149743 8.345404 7.422201 31 C 11.876411 12.705143 12.728597 11.956569 11.112020 32 H 5.086613 5.350375 5.607454 5.499855 5.185703 33 H 4.359201 5.512494 6.416586 6.292710 5.292104 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964587 4.882126 4.880106 3.925418 2.708520 37 H 7.370994 8.575972 9.255121 8.866911 7.742785 38 H 9.086588 10.192725 10.675466 10.149232 9.077156 39 H 11.152515 12.153059 12.468169 11.851675 10.865030 40 H 9.983486 10.699623 10.530739 9.644232 8.878218 41 H 7.577314 8.379331 8.305204 7.428213 6.543025 42 H 4.074022 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984212 3.769657 2.428698 30 C 5.125013 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714323 4.238561 32 H 6.658704 7.860393 9.907000 10.068039 11.413891 33 H 4.677298 5.292441 6.633096 7.236823 8.683982 34 H 3.900067 4.641356 6.316112 6.645582 8.018841 35 H 6.055598 7.136327 9.255105 8.987704 10.027564 36 H 1.083990 2.088993 4.476031 3.882096 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232711 4.868249 2.720718 2.752449 2.169527 39 H 8.183634 6.900558 5.068103 4.663199 3.411362 40 H 6.972308 6.209211 5.929246 4.636920 3.411843 41 H 4.494652 3.793024 4.082660 2.679156 2.152291 42 H 2.708191 3.896643 6.115272 5.920250 7.114526 43 H 2.762207 3.465095 5.203448 5.370445 6.685023 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551587 13.803902 14.028652 13.026258 11.695779 33 H 9.538224 10.891131 11.453351 10.759513 9.389139 34 H 9.029695 10.313547 10.694859 9.862997 8.514587 35 H 11.277334 12.308048 12.226394 11.088013 9.938597 36 H 6.273537 7.347523 7.337417 6.239076 4.936963 37 H 2.890878 4.227555 5.280984 5.317099 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324735 9.475670 9.584971 8.558931 7.270151 43 H 7.702350 8.952921 9.309840 8.492778 7.165681 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873936 4.171120 0.000000 34 H 12.084329 5.293160 3.905574 0.000000 35 H 13.437238 6.253930 7.399523 4.271843 0.000000 36 H 8.657386 6.852911 5.460121 4.524654 5.861399 37 H 6.615889 10.744233 7.243297 7.070904 10.186584 38 H 4.587020 12.549815 9.268200 8.943712 11.552465 39 H 2.679201 14.685629 11.606389 11.125632 13.273512 40 H 2.681504 13.369144 11.387839 10.377155 11.208288 41 H 4.603677 10.953870 8.965016 7.964042 9.080404 42 H 10.909969 4.599997 3.844975 4.543038 6.155044 43 H 10.686278 5.144260 2.780657 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630169 2.217912 0.000000 39 H 8.348696 4.668268 2.452870 0.000000 40 H 6.559975 6.341975 4.964681 4.310061 0.000000 41 H 4.127664 4.811490 4.306961 4.963678 2.478656 42 H 2.693008 7.089650 8.500695 10.409218 8.892924 43 H 3.312477 6.035284 7.669810 9.776348 9.020954 41 42 43 41 H 0.000000 42 H 6.530392 0.000000 43 H 6.653062 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098772 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595353459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000071 -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 4.00D-15 for 1798. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1792 1282. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1798. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1723 224. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000194 -0.000000104 -0.000000175 2 9 -0.000000638 0.000000812 0.000000315 3 9 0.000000246 0.000000176 0.000000268 4 8 -0.000000533 0.000000090 -0.000000158 5 1 -0.000000367 0.000000243 -0.000000090 6 7 -0.000000786 0.000000060 -0.000000430 7 7 -0.000000404 -0.000000076 -0.000000333 8 7 -0.000000537 -0.000000031 -0.000000223 9 7 0.000000240 -0.000000165 0.000000016 10 7 0.000001271 -0.000000456 0.000000418 11 6 -0.000000685 0.000000135 -0.000000487 12 6 -0.000000671 -0.000000072 -0.000000550 13 6 -0.000000267 -0.000000205 -0.000000251 14 6 -0.000000117 0.000000032 -0.000000102 15 6 -0.000000264 0.000000274 0.000000120 16 6 -0.000000517 0.000000501 0.000000033 17 6 -0.000000522 0.000000493 0.000000178 18 6 -0.000000270 0.000000675 0.000000397 19 6 -0.000000028 0.000000423 0.000000395 20 6 -0.000000366 0.000000190 -0.000000060 21 6 -0.000000051 -0.000000061 -0.000000049 22 6 0.000000008 0.000000048 -0.000000057 23 6 0.000000006 -0.000000110 -0.000000084 24 6 0.000000205 -0.000000202 -0.000000018 25 6 0.000000462 -0.000000250 0.000000141 26 6 0.000000482 -0.000000317 -0.000000041 27 6 0.000000695 -0.000000409 0.000000160 28 6 0.000000885 -0.000000362 0.000000249 29 6 0.000000863 -0.000000226 0.000000233 30 6 0.000000681 -0.000000256 0.000000198 31 6 0.000001093 -0.000000413 0.000000366 32 1 -0.000000724 0.000000104 -0.000000366 33 1 -0.000000747 -0.000000030 -0.000000504 34 1 -0.000000607 0.000000472 0.000000051 35 1 -0.000000331 0.000000735 0.000000498 36 1 0.000000158 -0.000000007 0.000000034 37 1 -0.000000016 -0.000000172 -0.000000192 38 1 0.000000327 -0.000000270 -0.000000059 39 1 0.000000690 -0.000000394 0.000000072 40 1 0.000001028 -0.000000298 0.000000404 41 1 0.000000645 -0.000000187 0.000000258 42 1 -0.000000098 -0.000000175 -0.000000205 43 1 -0.000000244 -0.000000214 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000032 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= 4.55D-13 DEPred=-1.04D-11 R=-4.38D-02 Trust test=-4.38D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00349 0.00388 0.00599 0.00875 Eigenvalues --- 0.01214 0.01469 0.01480 0.01627 0.01735 Eigenvalues --- 0.01756 0.01769 0.01945 0.01992 0.02015 Eigenvalues --- 0.02018 0.02076 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02152 0.02159 0.02166 0.02226 Eigenvalues --- 0.02256 0.02319 0.02362 0.02423 0.02447 Eigenvalues --- 0.02492 0.03701 0.04599 0.04760 0.05515 Eigenvalues --- 0.05757 0.06367 0.06429 0.07281 0.07603 Eigenvalues --- 0.07785 0.08160 0.09437 0.12451 0.12965 Eigenvalues --- 0.15232 0.15423 0.15780 0.15971 0.15988 Eigenvalues --- 0.15995 0.16003 0.16007 0.16020 0.16110 Eigenvalues --- 0.16240 0.17222 0.18983 0.19763 0.22040 Eigenvalues --- 0.22590 0.22807 0.23052 0.23647 0.23774 Eigenvalues --- 0.23939 0.24031 0.24335 0.24734 0.24916 Eigenvalues --- 0.25048 0.25092 0.25198 0.25692 0.25810 Eigenvalues --- 0.26605 0.28045 0.31135 0.32933 0.33546 Eigenvalues --- 0.34389 0.34648 0.35012 0.35099 0.35293 Eigenvalues --- 0.35381 0.35397 0.35508 0.35565 0.35697 Eigenvalues --- 0.35895 0.35974 0.36293 0.36697 0.38676 Eigenvalues --- 0.38957 0.40046 0.40622 0.41303 0.41926 Eigenvalues --- 0.42496 0.43024 0.44199 0.44587 0.44987 Eigenvalues --- 0.45395 0.45862 0.46079 0.46099 0.48021 Eigenvalues --- 0.48219 0.49648 0.50463 0.50616 0.50956 Eigenvalues --- 0.52283 0.52967 0.53653 0.54985 0.55710 Eigenvalues --- 0.58620 0.64684 1.25766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.07332318D-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: 0.56149 0.43851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 -0.00000 0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 -0.00000 0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.574524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177825 5.329229 7.730225 2 9 0 -0.352472 7.442790 1.382452 3 9 0 2.911024 10.177851 4.807654 4 8 0 2.682632 5.922035 5.015283 5 1 0 1.733421 5.730348 4.977671 6 7 0 5.247897 6.055609 1.650992 7 7 0 4.962062 8.134400 2.519942 8 7 0 4.760494 7.181958 3.475030 9 7 0 1.860821 7.715370 8.756005 10 7 0 -0.062199 9.163211 15.993528 11 6 0 5.250021 7.406126 1.452429 12 6 0 4.932713 5.954860 2.932711 13 6 0 4.388215 7.547651 4.827110 14 6 0 2.872755 7.325375 5.117549 15 6 0 1.983340 8.111512 4.084756 16 6 0 1.174383 7.414395 3.177095 17 6 0 0.426997 8.132321 2.250375 18 6 0 0.410619 9.531582 2.233926 19 6 0 1.240629 10.206255 3.112166 20 6 0 2.017308 9.506972 3.996675 21 6 0 2.518052 7.838148 6.464916 22 6 0 2.178755 7.114526 7.595242 23 6 0 1.753543 5.487968 9.367564 24 6 0 1.629722 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077132 6.424794 12.166350 27 6 0 0.734954 6.895689 13.427235 28 6 0 0.578265 8.275886 13.638741 29 6 0 0.769195 9.174217 12.574585 30 6 0 1.110819 8.693120 11.318215 31 6 0 0.224918 8.765768 14.938110 32 1 0 5.475517 7.864046 0.499092 33 1 0 4.818633 5.044449 3.501859 34 1 0 1.149744 6.332851 3.137405 35 1 0 -0.289858 10.037279 1.571071 36 1 0 2.519134 8.914713 6.591568 37 1 0 1.607348 4.609552 9.979813 38 1 0 1.197212 5.356370 12.027543 39 1 0 0.589847 6.202769 14.248193 40 1 0 0.648680 10.239219 12.738148 41 1 0 1.258587 9.380721 10.494327 42 1 0 4.640093 8.596538 4.962891 43 1 0 4.957692 6.938586 5.532858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152884 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849091 5.775856 5.693714 4.232834 4.850168 7 N 6.539726 5.478729 3.689997 4.039442 4.716357 8 N 5.311258 5.530762 3.764546 2.877029 3.678079 9 N 2.616560 7.703391 4.770347 4.228998 4.269935 10 N 9.380794 14.714878 11.618663 11.771201 11.677239 11 C 7.291270 5.603050 4.940739 4.635509 5.253764 12 C 5.567492 5.705297 5.043441 3.066113 3.803648 13 C 4.270281 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107426 2.356445 3.648470 2.807292 2.527965 17 C 6.399334 1.355107 4.110263 4.197376 3.861911 18 C 7.140875 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486379 6.642857 4.471462 4.396626 24 C 2.575517 8.617270 6.099991 4.932266 4.896268 25 C 4.011059 9.847839 7.101514 6.395432 6.336177 26 C 4.700105 10.925773 8.461620 7.346302 7.251901 27 C 6.082071 12.106139 9.476552 8.689211 8.587787 28 C 6.793522 12.319778 9.329916 9.183300 9.101004 29 C 6.343185 11.380677 8.119109 8.448726 8.396611 30 C 5.032686 10.120470 6.916109 7.062326 7.026247 31 C 8.220538 13.632296 10.575220 10.610828 10.521393 32 H 8.342024 5.909588 5.522140 5.653989 6.213986 33 H 4.993400 6.081468 5.629911 2.760998 3.488124 34 H 4.812297 2.562904 4.547071 2.458646 2.022440 35 H 8.135746 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261897 7.710821 5.246466 5.127719 38 H 4.407865 10.957765 8.849329 7.190148 7.080118 39 H 6.765254 12.959664 10.502996 9.471283 9.352729 40 H 7.178132 11.737723 8.247103 9.078419 9.040552 41 H 4.989975 9.453960 5.975301 6.634029 6.632057 42 H 4.939252 6.251109 2.348261 3.314719 4.082156 43 H 3.891801 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048250 0.000000 10 N 15.606494 14.416628 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815179 14.346693 13 C 3.612889 2.448795 1.449290 4.674620 12.128690 14 C 4.389832 3.430348 2.506391 3.796639 11.413962 15 C 4.561499 3.364811 2.991390 4.689617 12.128856 16 C 4.557281 3.911108 3.605965 5.629033 12.994169 17 C 5.283282 4.543070 4.602408 6.674797 13.790443 18 C 5.985104 4.769650 5.097302 6.923816 13.772651 19 C 5.951562 4.300276 4.654835 6.200166 12.989026 20 C 5.277390 3.568791 3.633575 5.087784 12.180600 21 C 5.814067 4.650137 3.794543 2.386653 9.960317 22 C 6.773112 5.877552 4.862723 1.345164 8.930296 23 C 8.489889 8.011749 6.828859 2.312322 7.791516 24 C 8.901529 8.063344 7.018162 1.345298 6.878061 25 C 10.325226 9.372765 8.383130 2.446082 5.402306 26 C 11.318319 10.538910 9.469926 3.729639 4.841931 27 C 12.639315 11.763158 10.739334 4.874407 3.516101 28 C 13.055314 11.952631 11.044851 5.079394 2.596645 29 C 12.211035 10.943363 10.134173 4.231009 3.518594 30 C 10.840991 9.620491 8.781759 2.843135 4.843089 31 C 14.461079 13.306016 12.429083 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029558 34 H 4.368197 4.261526 3.724578 5.829721 13.219668 35 H 6.821057 5.666036 6.106060 7.851111 14.450712 36 H 6.326921 4.811957 4.211763 2.560583 9.753044 37 H 9.204018 8.906646 7.672796 3.347844 7.725799 38 H 11.161084 10.596510 9.443263 4.087569 5.639787 39 H 13.431626 12.664886 11.593712 5.836735 3.497938 40 H 12.711429 11.289254 10.585803 4.867912 3.501520 41 H 10.255513 8.880308 8.146683 2.481500 5.659770 42 H 4.218343 2.507037 2.056517 4.784195 12.004484 43 H 3.991585 3.241551 2.081531 4.536814 11.814139 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534207 0.000000 14 C 4.369327 3.300797 1.558968 0.000000 15 C 4.254165 3.831078 2.579235 1.573445 0.000000 16 C 4.425536 4.039185 3.615110 2.580262 1.401510 17 C 4.942230 5.050584 4.761580 3.854034 2.405741 18 C 5.343044 5.807804 5.146053 4.386883 2.813472 19 C 5.164366 5.633654 4.462792 3.871029 2.426005 20 C 4.619218 4.716896 3.185869 2.597597 1.398650 21 C 5.724974 4.674809 2.502861 1.484638 2.454752 22 C 6.873999 5.537898 3.568174 2.581677 3.654542 23 C 8.863072 7.192527 5.639106 4.763542 5.902868 24 C 9.067850 7.623202 5.684937 4.818056 5.814726 25 C 10.432739 9.049766 7.005345 6.189095 7.091687 26 C 11.539676 10.017307 8.129485 7.329455 8.305323 27 C 12.807902 11.342018 9.366617 8.591025 9.503610 28 C 13.080061 11.788446 9.627611 8.875746 9.658151 29 C 12.120491 10.984757 8.704390 7.965587 8.641799 30 C 10.776042 9.613616 7.361241 6.589644 7.309069 31 C 14.455583 13.198263 11.002235 10.272740 11.014327 32 H 1.081384 3.140403 4.473709 5.328666 5.011339 33 H 3.156546 1.079719 2.864885 3.405807 4.217289 34 H 4.561067 3.807313 3.849484 2.806214 2.180823 35 H 6.134110 6.767235 6.219679 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685359 7.907563 6.551030 5.711267 6.867080 38 H 11.509118 9.850285 8.174989 7.377834 8.443735 39 H 13.671023 12.122792 10.246615 9.478427 10.434586 40 H 12.512642 11.526286 9.154955 8.456390 9.010530 41 H 10.079013 9.078203 6.728453 5.978272 6.574098 42 H 3.756652 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780127 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540782 5.715957 6.141024 5.526015 4.324298 23 C 6.509105 7.707575 8.309215 7.852090 6.713301 24 C 6.610699 7.702140 8.074541 7.452030 6.352283 25 C 7.919210 8.922284 9.174652 8.490776 7.467098 26 C 9.044085 10.082900 10.428299 9.813482 8.782218 27 C 10.272658 11.249279 11.504055 10.845100 9.869077 28 C 10.513969 11.390275 11.474959 10.722585 9.826284 29 C 9.569429 10.382291 10.353044 9.530201 8.674622 30 C 8.241177 9.110863 9.149733 8.345398 7.422198 31 C 11.876412 12.705145 12.728600 11.956573 11.112023 32 H 5.086614 5.350375 5.607452 5.499852 5.185701 33 H 4.359206 5.512498 6.416589 6.292712 5.292105 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370995 8.575975 9.255123 8.866913 7.742786 38 H 9.086606 10.192749 10.675488 10.149247 9.077163 39 H 11.152530 12.153079 12.468189 11.851689 10.865037 40 H 9.983473 10.699605 10.530722 9.644222 8.878214 41 H 7.577296 8.379308 8.305182 7.428199 6.543018 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569834 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860392 9.906999 10.068038 11.413890 33 H 4.677300 5.292443 6.633097 7.236824 8.683983 34 H 3.900066 4.641356 6.316113 6.645582 8.018842 35 H 6.055597 7.136327 9.255107 8.987706 10.027567 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972312 6.209213 5.929245 4.636920 3.411843 41 H 4.494656 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115269 5.920248 7.114523 43 H 2.762208 3.465094 5.203445 5.370442 6.685021 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551580 13.803896 14.028652 13.026264 11.695785 33 H 9.538217 10.891125 11.453352 10.759521 9.389148 34 H 9.029705 10.313555 10.694860 9.862989 8.514577 35 H 11.277351 12.308064 12.226397 11.088002 9.938585 36 H 6.273536 7.347523 7.337419 6.239080 4.936967 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324721 9.475659 9.584969 8.558940 7.270161 43 H 7.702334 8.952907 9.309839 8.492790 7.165695 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873937 4.171120 0.000000 34 H 12.084329 5.293162 3.905579 0.000000 35 H 13.437241 6.253929 7.399526 4.271843 0.000000 36 H 8.657388 6.852910 5.460123 4.524653 5.861398 37 H 6.615886 10.744233 7.243298 7.070906 10.186587 38 H 4.587020 12.549801 9.268185 8.943730 11.552492 39 H 2.679201 14.685619 11.606379 11.125647 13.273536 40 H 2.681504 13.369155 11.387852 10.377140 11.208266 41 H 4.603677 10.953882 8.965031 7.964023 9.080377 42 H 10.909968 4.599998 3.844974 4.543039 6.155045 43 H 10.686277 5.144261 2.780656 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630166 2.217915 0.000000 39 H 8.348694 4.668267 2.452871 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127671 4.811487 4.306961 4.963678 2.478656 42 H 2.693008 7.089648 8.500672 10.409201 8.892941 43 H 3.312478 6.035281 7.669782 9.776327 9.020974 41 42 43 41 H 0.000000 42 H 6.530415 0.000000 43 H 6.653088 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098772 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594630290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1723 224. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000196 -0.000000075 -0.000000187 2 9 -0.000000665 0.000000791 0.000000289 3 9 0.000000084 0.000000072 0.000000130 4 8 -0.000000450 0.000000087 -0.000000199 5 1 -0.000000461 0.000000222 -0.000000107 6 7 -0.000000815 0.000000042 -0.000000488 7 7 -0.000000427 0.000000006 -0.000000286 8 7 -0.000000480 -0.000000056 -0.000000333 9 7 0.000000232 -0.000000130 0.000000047 10 7 0.000001282 -0.000000468 0.000000389 11 6 -0.000000677 0.000000056 -0.000000382 12 6 -0.000000681 -0.000000036 -0.000000491 13 6 -0.000000267 -0.000000117 -0.000000268 14 6 -0.000000204 0.000000024 -0.000000080 15 6 -0.000000261 0.000000298 0.000000078 16 6 -0.000000473 0.000000435 0.000000091 17 6 -0.000000508 0.000000557 0.000000224 18 6 -0.000000297 0.000000635 0.000000370 19 6 -0.000000071 0.000000442 0.000000370 20 6 -0.000000107 0.000000274 0.000000151 21 6 -0.000000030 -0.000000007 -0.000000025 22 6 0.000000012 -0.000000045 -0.000000036 23 6 0.000000019 -0.000000129 -0.000000121 24 6 0.000000241 -0.000000174 0.000000003 25 6 0.000000456 -0.000000233 0.000000085 26 6 0.000000476 -0.000000291 0.000000003 27 6 0.000000680 -0.000000383 0.000000111 28 6 0.000000892 -0.000000361 0.000000223 29 6 0.000000885 -0.000000270 0.000000270 30 6 0.000000669 -0.000000251 0.000000212 31 6 0.000001086 -0.000000399 0.000000380 32 1 -0.000000724 0.000000103 -0.000000367 33 1 -0.000000740 -0.000000058 -0.000000519 34 1 -0.000000612 0.000000441 0.000000019 35 1 -0.000000329 0.000000764 0.000000485 36 1 0.000000141 -0.000000019 0.000000064 37 1 -0.000000023 -0.000000180 -0.000000189 38 1 0.000000313 -0.000000296 -0.000000067 39 1 0.000000685 -0.000000405 0.000000078 40 1 0.000001033 -0.000000287 0.000000406 41 1 0.000000658 -0.000000181 0.000000259 42 1 -0.000000108 -0.000000159 -0.000000216 43 1 -0.000000236 -0.000000238 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000009 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= -2.68D-11 DEPred=-5.57D-12 R= 4.81D+00 Trust test= 4.81D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00347 0.00391 0.00586 0.00871 Eigenvalues --- 0.01218 0.01469 0.01480 0.01627 0.01735 Eigenvalues --- 0.01756 0.01768 0.01946 0.01998 0.02015 Eigenvalues --- 0.02018 0.02078 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02149 0.02159 0.02166 0.02223 Eigenvalues --- 0.02252 0.02318 0.02364 0.02424 0.02447 Eigenvalues --- 0.02494 0.03693 0.04603 0.04770 0.05512 Eigenvalues --- 0.05758 0.06396 0.06429 0.07284 0.07618 Eigenvalues --- 0.07791 0.08160 0.09445 0.12447 0.12968 Eigenvalues --- 0.15247 0.15419 0.15779 0.15969 0.15987 Eigenvalues --- 0.15994 0.16003 0.16006 0.16021 0.16114 Eigenvalues --- 0.16237 0.17213 0.18984 0.19808 0.22042 Eigenvalues --- 0.22605 0.22799 0.23052 0.23626 0.23769 Eigenvalues --- 0.23942 0.24032 0.24333 0.24713 0.24913 Eigenvalues --- 0.25050 0.25097 0.25211 0.25679 0.25809 Eigenvalues --- 0.26606 0.28026 0.31164 0.32928 0.33551 Eigenvalues --- 0.34392 0.34645 0.35012 0.35093 0.35292 Eigenvalues --- 0.35381 0.35397 0.35502 0.35565 0.35687 Eigenvalues --- 0.35895 0.35974 0.36260 0.36676 0.38701 Eigenvalues --- 0.38968 0.40036 0.40580 0.41307 0.41926 Eigenvalues --- 0.42491 0.42953 0.44176 0.44576 0.44972 Eigenvalues --- 0.45393 0.45863 0.46082 0.46101 0.47997 Eigenvalues --- 0.48260 0.49673 0.50450 0.50622 0.50957 Eigenvalues --- 0.52289 0.52964 0.53613 0.54992 0.55426 Eigenvalues --- 0.58634 0.64653 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.74103064D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.77753044D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 -0.00000 -0.00000 1.78509 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 -0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 -0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.11643 D64 0.08100 0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09282 -0.00000 0.00000 -0.00002 -0.00002 -3.09284 D80 0.04890 -0.00000 0.00000 -0.00002 -0.00002 0.04888 D81 0.05838 -0.00000 0.00000 -0.00002 -0.00002 0.05836 D82 -3.08309 -0.00000 0.00000 -0.00002 -0.00002 -3.08310 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13524 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.688404D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177830 5.329229 7.730226 2 9 0 -0.352473 7.442781 1.382456 3 9 0 2.911020 10.177851 4.807653 4 8 0 2.682637 5.922034 5.015284 5 1 0 1.733426 5.730346 4.977672 6 7 0 5.247897 6.055615 1.650989 7 7 0 4.962062 8.134406 2.519941 8 7 0 4.760494 7.181962 3.475028 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163213 15.993527 11 6 0 5.250020 7.406132 1.452427 12 6 0 4.932714 5.954864 2.932708 13 6 0 4.388216 7.547654 4.827109 14 6 0 2.872757 7.325375 5.117549 15 6 0 1.983340 8.111509 4.084757 16 6 0 1.174383 7.414390 3.177097 17 6 0 0.426995 8.132314 2.250377 18 6 0 0.410613 9.531575 2.233928 19 6 0 1.240623 10.206250 3.112166 20 6 0 2.017305 9.506970 3.996675 21 6 0 2.518054 7.838147 6.464917 22 6 0 2.178758 7.114525 7.595243 23 6 0 1.753547 5.487968 9.367565 24 6 0 1.629724 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077114 6.424793 12.166346 27 6 0 0.734935 6.895689 13.427230 28 6 0 0.578264 8.275887 13.638740 29 6 0 0.769213 9.174219 12.574589 30 6 0 1.110837 8.693121 11.318219 31 6 0 0.224916 8.765770 14.938109 32 1 0 5.475515 7.864053 0.499090 33 1 0 4.818634 5.044453 3.501856 34 1 0 1.149747 6.332847 3.137408 35 1 0 -0.289865 10.037271 1.571074 36 1 0 2.519135 8.914713 6.591569 37 1 0 1.607354 4.609552 9.979814 38 1 0 1.197179 5.356368 12.027536 39 1 0 0.589813 6.202768 14.248186 40 1 0 0.648712 10.239222 12.738154 41 1 0 1.258619 9.380723 10.494334 42 1 0 4.640092 8.596541 4.962889 43 1 0 4.957696 6.938590 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849093 5.775853 5.693712 4.232834 4.850168 7 N 6.539727 5.478731 3.689995 4.039443 4.716358 8 N 5.311260 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269935 10 N 9.380795 14.714875 11.618662 11.771201 11.677239 11 C 7.291272 5.603050 4.940737 4.635510 5.253765 12 C 5.567494 5.705295 5.043440 3.066113 3.803647 13 C 4.270282 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527965 17 C 6.399333 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994319 23 C 1.698850 8.486377 6.642857 4.471462 4.396625 24 C 2.575517 8.617267 6.099991 4.932266 4.896267 25 C 4.011060 9.847836 7.101514 6.395432 6.336177 26 C 4.700105 10.925763 8.461620 7.346302 7.251898 27 C 6.082072 12.106129 9.476552 8.689211 8.587784 28 C 6.793522 12.319774 9.329915 9.183300 9.101004 29 C 6.343185 11.380681 8.119107 8.448727 8.396613 30 C 5.032686 10.120475 6.916108 7.062327 7.026249 31 C 8.220539 13.632293 10.575219 10.610828 10.521392 32 H 8.342025 5.909590 5.522138 5.653991 6.213987 33 H 4.993402 6.081463 5.629909 2.760996 3.488122 34 H 4.812295 2.562904 4.547071 2.458646 2.022440 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261894 7.710821 5.246466 5.127719 38 H 4.407866 10.957749 8.849331 7.190148 7.080112 39 H 6.765254 12.959650 10.502997 9.471282 9.352724 40 H 7.178132 11.737732 8.247100 9.078419 9.040556 41 H 4.989975 9.453971 5.975298 6.634029 6.632063 42 H 4.939252 6.251110 2.348261 3.314719 4.082156 43 H 3.891803 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048251 0.000000 10 N 15.606496 14.416628 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430349 2.506391 3.796639 11.413961 15 C 4.561498 3.364811 2.991390 4.689616 12.128855 16 C 4.557279 3.911110 3.605964 5.629032 12.994167 17 C 5.283279 4.543071 4.602407 6.674795 13.790439 18 C 5.985101 4.769651 5.097301 6.923814 13.772647 19 C 5.951559 4.300276 4.654834 6.200165 12.989023 20 C 5.277387 3.568790 3.633574 5.087783 12.180598 21 C 5.814067 4.650137 3.794542 2.386653 9.960317 22 C 6.773113 5.877552 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828861 2.312322 7.791517 24 C 8.901531 8.063345 7.018163 1.345298 6.878061 25 C 10.325228 9.372766 8.383131 2.446081 5.402306 26 C 11.318324 10.538914 9.469931 3.729640 4.841931 27 C 12.639320 11.763162 10.739339 4.874407 3.516101 28 C 13.055316 11.952631 11.044852 5.079394 2.596645 29 C 12.211033 10.943360 10.134171 4.231009 3.518594 30 C 10.840989 9.620487 8.781756 2.843135 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505504 33 H 2.152307 3.245387 2.138468 6.594583 14.029561 34 H 4.368195 4.261528 3.724578 5.829720 13.219667 35 H 6.821054 5.666037 6.106059 7.851109 14.450708 36 H 6.326920 4.811956 4.211762 2.560583 9.753044 37 H 9.204020 8.906647 7.672798 3.347844 7.725800 38 H 11.161093 10.596518 9.443272 4.087569 5.639787 39 H 13.431633 12.664892 11.593719 5.836735 3.497938 40 H 12.711425 11.289248 10.585797 4.867911 3.501520 41 H 10.255508 8.880300 8.146676 2.481499 5.659770 42 H 4.218343 2.507036 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369327 3.300796 1.558968 0.000000 15 C 4.254165 3.831076 2.579234 1.573445 0.000000 16 C 4.425536 4.039182 3.615110 2.580262 1.401510 17 C 4.942230 5.050581 4.761580 3.854034 2.405741 18 C 5.343043 5.807801 5.146053 4.386883 2.813472 19 C 5.164364 5.633651 4.462791 3.871029 2.426005 20 C 4.619216 4.716894 3.185869 2.597597 1.398650 21 C 5.724974 4.674809 2.502861 1.484638 2.454752 22 C 6.873999 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192529 5.639107 4.763542 5.902867 24 C 9.067851 7.623204 5.684939 4.818056 5.814725 25 C 10.432740 9.049768 7.005346 6.189095 7.091686 26 C 11.539680 10.017312 8.129491 7.329455 8.305320 27 C 12.807906 11.342023 9.366622 8.591025 9.503607 28 C 13.080061 11.788448 9.627612 8.875746 9.658150 29 C 12.120488 10.984755 8.704387 7.965586 8.641800 30 C 10.776039 9.613614 7.361238 6.589643 7.309070 31 C 14.455583 13.198265 11.002236 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328666 5.011340 33 H 3.156546 1.079719 2.864885 3.405805 4.217286 34 H 4.561068 3.807311 3.849484 2.806214 2.180823 35 H 6.134109 6.767231 6.219679 5.471201 3.898028 36 H 6.012015 5.288982 2.911295 2.196310 2.686321 37 H 9.685361 7.907565 6.551031 5.711266 6.867079 38 H 11.509126 9.850295 8.174999 7.377836 8.443731 39 H 13.671029 12.122800 10.246623 9.478428 10.434582 40 H 12.512637 11.526282 9.154949 8.456388 9.010532 41 H 10.079006 9.078197 6.728445 5.978270 6.574101 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780127 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509103 7.707572 8.309213 7.852088 6.713301 24 C 6.610697 7.702138 8.074538 7.452028 6.352283 25 C 7.919208 8.922281 9.174649 8.490774 7.467097 26 C 9.044078 10.082892 10.428291 9.813477 8.782215 27 C 10.272652 11.249271 11.504047 10.845095 9.869075 28 C 10.513967 11.390272 11.474956 10.722583 9.826283 29 C 9.569431 10.382294 10.353047 9.530202 8.674622 30 C 8.241180 9.110867 9.149736 8.345400 7.422199 31 C 11.876410 12.705142 12.728597 11.956570 11.112021 32 H 5.086615 5.350376 5.607452 5.499851 5.185700 33 H 4.359202 5.512493 6.416585 6.292708 5.292102 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882124 4.880104 3.925417 2.708519 37 H 7.370993 8.575972 9.255121 8.866911 7.742785 38 H 9.086596 10.192737 10.675477 10.149239 9.077159 39 H 11.152522 12.153068 12.468178 11.851681 10.865033 40 H 9.983477 10.699612 10.530728 9.644226 8.878215 41 H 7.577303 8.379317 8.305191 7.428204 6.543021 42 H 4.074024 5.032237 5.119571 4.191984 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805663 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806722 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860393 9.907001 10.068039 11.413891 33 H 4.677300 5.292444 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316111 6.645580 8.018840 35 H 6.055597 7.136326 9.255105 8.987704 10.027564 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972310 6.209212 5.929245 4.636920 3.411843 41 H 4.494654 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114524 43 H 2.762208 3.465096 5.203448 5.370445 6.685024 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551584 13.803899 14.028652 13.026261 11.695781 33 H 9.538223 10.891131 11.453354 10.759520 9.389146 34 H 9.029698 10.313549 10.694858 9.862991 8.514580 35 H 11.277341 12.308054 12.226394 11.088005 9.938589 36 H 6.273537 7.347523 7.337418 6.239078 4.936965 37 H 2.890878 4.227554 5.280983 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324727 9.475664 9.584970 8.558936 7.270156 43 H 7.702343 8.952915 9.309841 8.492787 7.165690 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873940 4.171120 0.000000 34 H 12.084328 5.293164 3.905575 0.000000 35 H 13.437237 6.253929 7.399521 4.271843 0.000000 36 H 8.657387 6.852909 5.460122 4.524653 5.861398 37 H 6.615887 10.744235 7.243301 7.070904 10.186584 38 H 4.587020 12.549809 9.268195 8.943720 11.552478 39 H 2.679201 14.685625 11.606387 11.125638 13.273523 40 H 2.681504 13.369149 11.387849 10.377145 11.208274 41 H 4.603677 10.953876 8.965026 7.964030 9.080388 42 H 10.909969 4.599997 3.844974 4.543039 6.155046 43 H 10.686280 5.144260 2.780657 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217914 0.000000 39 H 8.348695 4.668267 2.452870 0.000000 40 H 6.559979 6.341973 4.964681 4.310061 0.000000 41 H 4.127668 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500682 10.409209 8.892933 43 H 3.312478 6.035284 7.669797 9.776339 9.020967 41 42 43 41 H 0.000000 42 H 6.530404 0.000000 43 H 6.653078 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595219103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000200 -0.000000082 -0.000000180 2 9 -0.000000659 0.000000801 0.000000301 3 9 0.000000119 0.000000088 0.000000146 4 8 -0.000000454 0.000000090 -0.000000198 5 1 -0.000000456 0.000000220 -0.000000103 6 7 -0.000000810 0.000000035 -0.000000467 7 7 -0.000000428 -0.000000006 -0.000000305 8 7 -0.000000477 -0.000000074 -0.000000309 9 7 0.000000244 -0.000000133 0.000000029 10 7 0.000001277 -0.000000463 0.000000405 11 6 -0.000000676 0.000000082 -0.000000406 12 6 -0.000000683 -0.000000041 -0.000000496 13 6 -0.000000274 -0.000000133 -0.000000253 14 6 -0.000000193 0.000000054 -0.000000083 15 6 -0.000000263 0.000000281 0.000000085 16 6 -0.000000475 0.000000463 0.000000084 17 6 -0.000000499 0.000000561 0.000000218 18 6 -0.000000285 0.000000624 0.000000373 19 6 -0.000000075 0.000000442 0.000000357 20 6 -0.000000171 0.000000247 0.000000133 21 6 -0.000000032 -0.000000026 -0.000000036 22 6 0.000000012 -0.000000018 -0.000000044 23 6 0.000000022 -0.000000144 -0.000000127 24 6 0.000000223 -0.000000172 0.000000008 25 6 0.000000458 -0.000000234 0.000000099 26 6 0.000000477 -0.000000296 0.000000019 27 6 0.000000683 -0.000000339 0.000000131 28 6 0.000000886 -0.000000357 0.000000243 29 6 0.000000866 -0.000000289 0.000000302 30 6 0.000000661 -0.000000237 0.000000219 31 6 0.000001108 -0.000000429 0.000000303 32 1 -0.000000722 0.000000104 -0.000000373 33 1 -0.000000739 -0.000000047 -0.000000520 34 1 -0.000000611 0.000000446 0.000000023 35 1 -0.000000328 0.000000759 0.000000491 36 1 0.000000143 -0.000000020 0.000000058 37 1 -0.000000023 -0.000000187 -0.000000181 38 1 0.000000322 -0.000000298 -0.000000069 39 1 0.000000692 -0.000000402 0.000000069 40 1 0.000001030 -0.000000295 0.000000399 41 1 0.000000653 -0.000000181 0.000000252 42 1 -0.000000099 -0.000000159 -0.000000215 43 1 -0.000000244 -0.000000234 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000011 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 Trust test= 0.00D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00346 0.00393 0.00582 0.00863 Eigenvalues --- 0.01218 0.01469 0.01481 0.01627 0.01735 Eigenvalues --- 0.01756 0.01770 0.01946 0.01997 0.02015 Eigenvalues --- 0.02018 0.02076 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02149 0.02159 0.02166 0.02227 Eigenvalues --- 0.02255 0.02320 0.02366 0.02424 0.02446 Eigenvalues --- 0.02496 0.03696 0.04610 0.04775 0.05507 Eigenvalues --- 0.05759 0.06362 0.06431 0.07276 0.07628 Eigenvalues --- 0.07787 0.08159 0.09443 0.12446 0.12968 Eigenvalues --- 0.15269 0.15363 0.15781 0.15968 0.15986 Eigenvalues --- 0.15994 0.16003 0.16006 0.16023 0.16116 Eigenvalues --- 0.16233 0.17238 0.18996 0.19765 0.22042 Eigenvalues --- 0.22598 0.22796 0.23053 0.23606 0.23767 Eigenvalues --- 0.23945 0.24036 0.24337 0.24701 0.24914 Eigenvalues --- 0.25053 0.25096 0.25223 0.25696 0.25816 Eigenvalues --- 0.26595 0.27995 0.31161 0.32927 0.33538 Eigenvalues --- 0.34395 0.34640 0.35012 0.35090 0.35291 Eigenvalues --- 0.35381 0.35398 0.35497 0.35565 0.35682 Eigenvalues --- 0.35894 0.35975 0.36231 0.36649 0.38686 Eigenvalues --- 0.38975 0.40035 0.40549 0.41309 0.41926 Eigenvalues --- 0.42485 0.42922 0.44146 0.44573 0.44961 Eigenvalues --- 0.45408 0.45865 0.46083 0.46102 0.47989 Eigenvalues --- 0.48271 0.49687 0.50453 0.50625 0.50958 Eigenvalues --- 0.52294 0.52967 0.53588 0.54999 0.55211 Eigenvalues --- 0.58625 0.64589 1.25697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.05095809D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.89504739D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78509 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 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2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 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-3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09284 0.00000 0.00000 0.00004 0.00004 -3.09280 D80 0.04888 0.00000 0.00000 0.00004 0.00004 0.04892 D81 0.05836 0.00000 0.00000 0.00004 0.00004 0.05840 D82 -3.08310 0.00000 0.00000 0.00004 0.00004 -3.08306 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.652625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177817 5.329229 7.730223 2 9 0 -0.352469 7.442802 1.382448 3 9 0 2.911031 10.177851 4.807655 4 8 0 2.682625 5.922035 5.015282 5 1 0 1.733413 5.730352 4.977669 6 7 0 5.247895 6.055602 1.650993 7 7 0 4.962067 8.134394 2.519945 8 7 0 4.760492 7.181952 3.475032 9 7 0 1.860818 7.715371 8.756004 10 7 0 -0.062196 9.163209 15.993530 11 6 0 5.250025 7.406120 1.452432 12 6 0 4.932708 5.954853 2.932712 13 6 0 4.388213 7.547645 4.827111 14 6 0 2.872752 7.325375 5.117548 15 6 0 1.983341 8.111515 4.084755 16 6 0 1.174383 7.414401 3.177093 17 6 0 0.427001 8.132330 2.250372 18 6 0 0.410627 9.531591 2.233923 19 6 0 1.240639 10.206261 3.112164 20 6 0 2.017314 9.506975 3.996674 21 6 0 2.518049 7.838148 6.464916 22 6 0 2.178750 7.114526 7.595241 23 6 0 1.753537 5.487969 9.367563 24 6 0 1.629719 6.834936 9.746587 25 6 0 1.268528 7.314004 11.095110 26 6 0 1.077160 6.424795 12.166356 27 6 0 0.734983 6.895690 13.427242 28 6 0 0.578267 8.275884 13.638742 29 6 0 0.769169 9.174214 12.574580 30 6 0 1.110792 8.693118 11.318209 31 6 0 0.224921 8.765766 14.938112 32 1 0 5.475524 7.864039 0.499095 33 1 0 4.818623 5.044442 3.501860 34 1 0 1.149741 6.332858 3.137403 35 1 0 -0.289847 10.037291 1.571068 36 1 0 2.519134 8.914713 6.591568 37 1 0 1.607338 4.609553 9.979812 38 1 0 1.197264 5.356374 12.027554 39 1 0 0.589899 6.202772 14.248206 40 1 0 0.648632 10.239215 12.738139 41 1 0 1.258538 9.380718 10.494317 42 1 0 4.640094 8.596532 4.962893 43 1 0 4.957688 6.938579 5.532860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152887 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775856 5.693714 4.232834 4.850169 7 N 6.539725 5.478731 3.689997 4.039442 4.716358 8 N 5.311257 5.530762 3.764545 2.877029 3.678080 9 N 2.616560 7.703394 4.770348 4.228998 4.269936 10 N 9.380794 14.714883 11.618665 11.771201 11.677239 11 C 7.291269 5.603051 4.940740 4.635510 5.253766 12 C 5.567490 5.705297 5.043441 3.066113 3.803648 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399336 1.355107 4.110263 4.197376 3.861912 18 C 7.140877 2.381253 3.646062 5.091839 4.871070 19 C 6.781608 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716669 4.206047 2.886540 2.994319 23 C 1.698850 8.486383 6.642857 4.471462 4.396627 24 C 2.575517 8.617274 6.099991 4.932266 4.896268 25 C 4.011059 9.847843 7.101515 6.395432 6.336178 26 C 4.700105 10.925789 8.461619 7.346302 7.251907 27 C 6.082071 12.106153 9.476552 8.689211 8.587791 28 C 6.793521 12.319783 9.329918 9.183300 9.101005 29 C 6.343185 11.380672 8.119113 8.448726 8.396608 30 C 5.032686 10.120464 6.916112 7.062326 7.026243 31 C 8.220538 13.632301 10.575222 10.610828 10.521393 32 H 8.342023 5.909590 5.522140 5.653990 6.213987 33 H 4.993398 6.081466 5.629910 2.760996 3.488123 34 H 4.812298 2.562904 4.547071 2.458646 2.022441 35 H 8.135748 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261901 7.710821 5.246466 5.127720 38 H 4.407865 10.957789 8.849326 7.190148 7.080127 39 H 6.765253 12.959686 10.502995 9.471283 9.352735 40 H 7.178132 11.737710 8.247108 9.078418 9.040547 41 H 4.989974 9.453942 5.975306 6.634028 6.632050 42 H 4.939250 6.251109 2.348261 3.314719 4.082156 43 H 3.891799 6.758545 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977231 6.048249 0.000000 10 N 15.606493 14.416628 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815179 14.346692 13 C 3.612889 2.448795 1.449290 4.674619 12.128689 14 C 4.389832 3.430349 2.506391 3.796639 11.413962 15 C 4.561500 3.364812 2.991390 4.689618 12.128859 16 C 4.557281 3.911110 3.605965 5.629035 12.994173 17 C 5.283282 4.543071 4.602408 6.674799 13.790447 18 C 5.985103 4.769651 5.097302 6.923818 13.772656 19 C 5.951562 4.300277 4.654835 6.200168 12.989031 20 C 5.277390 3.568792 3.633575 5.087785 12.180603 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489887 8.011748 6.828857 2.312322 7.791515 24 C 8.901528 8.063343 7.018160 1.345298 6.878061 25 C 10.325225 9.372765 8.383128 2.446082 5.402306 26 C 11.318312 10.538903 9.469918 3.729639 4.841931 27 C 12.639309 11.763152 10.739328 4.874407 3.516101 28 C 13.055313 11.952630 11.044850 5.079394 2.596645 29 C 12.211039 10.943368 10.134178 4.231010 3.518594 30 C 10.840995 9.620496 8.781764 2.843136 4.843089 31 C 14.461078 13.306016 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029556 34 H 4.368197 4.261528 3.724578 5.829722 13.219671 35 H 6.821056 5.666037 6.106060 7.851114 14.450719 36 H 6.326921 4.811957 4.211763 2.560583 9.753046 37 H 9.204016 8.906645 7.672795 3.347844 7.725797 38 H 11.161072 10.596498 9.443250 4.087567 5.639787 39 H 13.431617 12.664877 11.593702 5.836734 3.497938 40 H 12.711436 11.289263 10.585811 4.867913 3.501520 41 H 10.255522 8.880318 8.146694 2.481502 5.659770 42 H 4.218343 2.507036 2.056517 4.784194 12.004483 43 H 3.991585 3.241550 2.081531 4.536812 11.814137 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300797 1.558968 0.000000 15 C 4.254166 3.831077 2.579234 1.573445 0.000000 16 C 4.425537 4.039184 3.615110 2.580262 1.401510 17 C 4.942231 5.050583 4.761580 3.854034 2.405741 18 C 5.343045 5.807803 5.146053 4.386883 2.813472 19 C 5.164367 5.633653 4.462791 3.871029 2.426005 20 C 4.619219 4.716896 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568174 2.581677 3.654543 23 C 8.863071 7.192525 5.639104 4.763542 5.902869 24 C 9.067849 7.623200 5.684935 4.818056 5.814727 25 C 10.432739 9.049765 7.005343 6.189095 7.091689 26 C 11.539670 10.017299 8.129476 7.329454 8.305328 27 C 12.807897 11.342011 9.366610 8.591024 9.503615 28 C 13.080060 11.788445 9.627610 8.875746 9.658153 29 C 12.120496 10.984761 8.704395 7.965588 8.641799 30 C 10.776047 9.613620 7.361247 6.589645 7.309068 31 C 14.455583 13.198262 11.002234 10.272741 11.014329 32 H 1.081384 3.140403 4.473709 5.328667 5.011341 33 H 3.156546 1.079719 2.864885 3.405806 4.217288 34 H 4.561069 3.807313 3.849484 2.806214 2.180823 35 H 6.134111 6.767234 6.219678 5.471201 3.898028 36 H 6.012016 5.288983 2.911295 2.196310 2.686320 37 H 9.685358 7.907562 6.551028 5.711266 6.867081 38 H 11.509107 9.850273 8.174974 7.377832 8.443742 39 H 13.671015 12.122782 10.246604 9.478426 10.434592 40 H 12.512650 11.526294 9.154964 8.456392 9.010528 41 H 10.079022 9.078212 6.728465 5.978274 6.574093 42 H 3.756652 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780127 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540783 5.715958 6.141025 5.526016 4.324298 23 C 6.509108 7.707578 8.309218 7.852092 6.713303 24 C 6.610701 7.702144 8.074544 7.452032 6.352285 25 C 7.919213 8.922288 9.174656 8.490780 7.467100 26 C 9.044094 10.082913 10.428311 9.813491 8.782222 27 C 10.272667 11.249291 11.504067 10.845109 9.869082 28 C 10.513972 11.390280 11.474964 10.722590 9.826287 29 C 9.569426 10.382287 10.353041 9.530200 8.674622 30 C 8.241173 9.110858 9.149728 8.345396 7.422198 31 C 11.876415 12.705150 12.728605 11.956577 11.112026 32 H 5.086616 5.350377 5.607454 5.499853 5.185703 33 H 4.359204 5.512496 6.416587 6.292710 5.292104 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370998 8.575978 9.255126 8.866915 7.742787 38 H 9.086620 10.192769 10.675507 10.149259 9.077169 39 H 11.152543 12.153096 12.468206 11.851700 10.865043 40 H 9.983466 10.699595 10.530713 9.644218 8.878213 41 H 7.577285 8.379294 8.305168 7.428191 6.543015 42 H 4.074023 5.032237 5.119570 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515714 1.405306 27 C 7.248554 6.012037 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658704 7.860393 9.906999 10.068038 11.413889 33 H 4.677299 5.292442 6.633094 7.236822 8.683981 34 H 3.900066 4.641357 6.316115 6.645584 8.018844 35 H 6.055597 7.136329 9.255111 8.987710 10.027572 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232705 4.868245 2.720718 2.752448 2.169527 39 H 8.183631 6.900557 5.068103 4.663199 3.411362 40 H 6.972314 6.209214 5.929244 4.636920 3.411843 41 H 4.494659 3.793027 4.082657 2.679157 2.152291 42 H 2.708190 3.896641 6.115267 5.920246 7.114521 43 H 2.762207 3.465093 5.203441 5.370439 6.685018 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551574 13.803891 14.028652 13.026269 11.695789 33 H 9.538208 10.891117 11.453350 10.759524 9.389151 34 H 9.029714 10.313564 10.694862 9.862985 8.514573 35 H 11.277365 12.308078 12.226403 11.087998 9.938579 36 H 6.273535 7.347522 7.337420 6.239083 4.936970 37 H 2.890877 4.227553 5.280980 5.317094 4.325895 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324712 9.475651 9.584968 8.558947 7.270169 43 H 7.702321 8.952896 9.309836 8.492796 7.165702 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873935 4.171120 0.000000 34 H 12.084332 5.293164 3.905578 0.000000 35 H 13.437248 6.253931 7.399524 4.271843 0.000000 36 H 8.657389 6.852911 5.460123 4.524652 5.861397 37 H 6.615884 10.744232 7.243296 7.070908 10.186590 38 H 4.587020 12.549791 9.268171 8.943745 11.552514 39 H 2.679201 14.685611 11.606368 11.125659 13.273557 40 H 2.681504 13.369163 11.387859 10.377132 11.208255 41 H 4.603677 10.953891 8.965040 7.964011 9.080361 42 H 10.909968 4.599997 3.844974 4.543039 6.155045 43 H 10.686275 5.144260 2.780657 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630163 2.217916 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559986 6.341970 4.964682 4.310061 0.000000 41 H 4.127676 4.811485 4.306961 4.963678 2.478657 42 H 2.693008 7.089646 8.500655 10.409188 8.892954 43 H 3.312478 6.035278 7.669760 9.776311 9.020987 41 42 43 41 H 0.000000 42 H 6.530430 0.000000 43 H 6.653105 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593923784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2030 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3192 3070. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000192 -0.000000067 -0.000000183 2 9 -0.000000675 0.000000783 0.000000277 3 9 0.000000057 0.000000068 0.000000118 4 8 -0.000000431 0.000000100 -0.000000202 5 1 -0.000000483 0.000000212 -0.000000108 6 7 -0.000000831 0.000000048 -0.000000502 7 7 -0.000000445 0.000000041 -0.000000281 8 7 -0.000000461 -0.000000054 -0.000000363 9 7 0.000000225 -0.000000102 0.000000054 10 7 0.000001284 -0.000000471 0.000000384 11 6 -0.000000670 0.000000012 -0.000000346 12 6 -0.000000676 -0.000000032 -0.000000479 13 6 -0.000000270 -0.000000106 -0.000000266 14 6 -0.000000232 0.000000040 -0.000000112 15 6 -0.000000277 0.000000260 0.000000060 16 6 -0.000000444 0.000000427 0.000000134 17 6 -0.000000484 0.000000615 0.000000253 18 6 -0.000000310 0.000000624 0.000000376 19 6 -0.000000124 0.000000452 0.000000313 20 6 -0.000000037 0.000000256 0.000000191 21 6 -0.000000020 0.000000017 -0.000000032 22 6 0.000000010 -0.000000089 -0.000000022 23 6 0.000000014 -0.000000141 -0.000000137 24 6 0.000000257 -0.000000182 0.000000009 25 6 0.000000458 -0.000000231 0.000000068 26 6 0.000000473 -0.000000290 0.000000023 27 6 0.000000676 -0.000000376 0.000000099 28 6 0.000000888 -0.000000355 0.000000243 29 6 0.000000888 -0.000000283 0.000000287 30 6 0.000000668 -0.000000239 0.000000209 31 6 0.000001090 -0.000000402 0.000000363 32 1 -0.000000725 0.000000103 -0.000000362 33 1 -0.000000734 -0.000000068 -0.000000526 34 1 -0.000000613 0.000000439 0.000000009 35 1 -0.000000312 0.000000765 0.000000493 36 1 0.000000135 -0.000000018 0.000000077 37 1 -0.000000023 -0.000000179 -0.000000190 38 1 0.000000307 -0.000000302 -0.000000070 39 1 0.000000685 -0.000000409 0.000000075 40 1 0.000001036 -0.000000282 0.000000403 41 1 0.000000661 -0.000000179 0.000000258 42 1 -0.000000106 -0.000000156 -0.000000214 43 1 -0.000000235 -0.000000250 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000010 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= 1.36D-12 DEPred=-2.65D-12 R=-5.14D-01 Trust test=-5.14D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00346 0.00394 0.00569 0.00862 Eigenvalues --- 0.01223 0.01469 0.01481 0.01626 0.01735 Eigenvalues --- 0.01756 0.01769 0.01947 0.02002 0.02016 Eigenvalues --- 0.02018 0.02077 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02146 0.02159 0.02166 0.02223 Eigenvalues --- 0.02251 0.02319 0.02368 0.02424 0.02447 Eigenvalues --- 0.02500 0.03687 0.04615 0.04781 0.05502 Eigenvalues --- 0.05760 0.06385 0.06430 0.07275 0.07635 Eigenvalues --- 0.07791 0.08160 0.09450 0.12440 0.12965 Eigenvalues --- 0.15248 0.15379 0.15782 0.15966 0.15986 Eigenvalues --- 0.15993 0.16003 0.16006 0.16024 0.16117 Eigenvalues --- 0.16232 0.17229 0.19000 0.19787 0.22043 Eigenvalues --- 0.22615 0.22792 0.23054 0.23582 0.23766 Eigenvalues --- 0.23947 0.24035 0.24339 0.24686 0.24913 Eigenvalues --- 0.25053 0.25101 0.25234 0.25688 0.25815 Eigenvalues --- 0.26590 0.27972 0.31175 0.32919 0.33533 Eigenvalues --- 0.34398 0.34637 0.35014 0.35086 0.35290 Eigenvalues --- 0.35381 0.35398 0.35490 0.35565 0.35677 Eigenvalues --- 0.35896 0.35973 0.36217 0.36637 0.38708 Eigenvalues --- 0.38986 0.40015 0.40511 0.41313 0.41927 Eigenvalues --- 0.42476 0.42862 0.44137 0.44572 0.44954 Eigenvalues --- 0.45404 0.45864 0.46086 0.46102 0.47988 Eigenvalues --- 0.48287 0.49699 0.50444 0.50625 0.50958 Eigenvalues --- 0.52302 0.52967 0.53543 0.54960 0.55076 Eigenvalues --- 0.58638 0.64575 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.84611709D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.96347899D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09280 -0.00000 0.00000 -0.00004 -0.00004 -3.09284 D80 0.04892 -0.00000 0.00000 -0.00004 -0.00004 0.04888 D81 0.05840 -0.00000 0.00000 -0.00004 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-3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.431476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177829 5.329229 7.730226 2 9 0 -0.352473 7.442781 1.382456 3 9 0 2.911020 10.177851 4.807653 4 8 0 2.682637 5.922034 5.015284 5 1 0 1.733426 5.730346 4.977672 6 7 0 5.247895 6.055615 1.650988 7 7 0 4.962063 8.134406 2.519942 8 7 0 4.760494 7.181962 3.475028 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163213 15.993527 11 6 0 5.250021 7.406132 1.452428 12 6 0 4.932712 5.954864 2.932708 13 6 0 4.388216 7.547653 4.827109 14 6 0 2.872757 7.325375 5.117549 15 6 0 1.983340 8.111509 4.084757 16 6 0 1.174383 7.414390 3.177097 17 6 0 0.426995 8.132314 2.250377 18 6 0 0.410614 9.531576 2.233927 19 6 0 1.240624 10.206251 3.112166 20 6 0 2.017306 9.506970 3.996675 21 6 0 2.518054 7.838147 6.464917 22 6 0 2.178758 7.114525 7.595243 23 6 0 1.753547 5.487968 9.367565 24 6 0 1.629724 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095110 26 6 0 1.077116 6.424793 12.166346 27 6 0 0.734937 6.895689 13.427231 28 6 0 0.578264 8.275887 13.638740 29 6 0 0.769211 9.174219 12.574588 30 6 0 1.110835 8.693121 11.318218 31 6 0 0.224916 8.765769 14.938109 32 1 0 5.475517 7.864053 0.499091 33 1 0 4.818630 5.044452 3.501855 34 1 0 1.149747 6.332847 3.137408 35 1 0 -0.289864 10.037271 1.571073 36 1 0 2.519135 8.914713 6.591569 37 1 0 1.607353 4.609552 9.979814 38 1 0 1.197183 5.356368 12.027537 39 1 0 0.589817 6.202768 14.248187 40 1 0 0.648707 10.239222 12.738154 41 1 0 1.258615 9.380723 10.494333 42 1 0 4.640092 8.596541 4.962889 43 1 0 4.957696 6.938590 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849093 5.775852 5.693712 4.232834 4.850167 7 N 6.539728 5.478733 3.689996 4.039444 4.716359 8 N 5.311260 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269936 10 N 9.380795 14.714875 11.618662 11.771201 11.677239 11 C 7.291272 5.603051 4.940738 4.635511 5.253765 12 C 5.567493 5.705292 5.043439 3.066112 3.803646 13 C 4.270282 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527964 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994320 23 C 1.698850 8.486377 6.642857 4.471462 4.396625 24 C 2.575517 8.617267 6.099991 4.932266 4.896267 25 C 4.011060 9.847836 7.101514 6.395432 6.336177 26 C 4.700105 10.925764 8.461620 7.346302 7.251899 27 C 6.082072 12.106130 9.476552 8.689210 8.587785 28 C 6.793522 12.319775 9.329915 9.183300 9.101004 29 C 6.343185 11.380680 8.119108 8.448726 8.396613 30 C 5.032686 10.120474 6.916108 7.062326 7.026249 31 C 8.220539 13.632293 10.575220 10.610828 10.521393 32 H 8.342026 5.909591 5.522138 5.653992 6.213987 33 H 4.993401 6.081459 5.629908 2.760994 3.488119 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127608 2.220686 3.386374 3.655433 37 H 2.429820 9.261894 7.710821 5.246466 5.127719 38 H 4.407866 10.957751 8.849330 7.190148 7.080113 39 H 6.765254 12.959652 10.502997 9.471282 9.352725 40 H 7.178132 11.737730 8.247100 9.078419 9.040556 41 H 4.989975 9.453969 5.975298 6.634029 6.632062 42 H 4.939253 6.251109 2.348261 3.314719 4.082156 43 H 3.891804 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048251 0.000000 10 N 15.606496 14.416628 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430349 2.506391 3.796639 11.413961 15 C 4.561497 3.364812 2.991389 4.689616 12.128855 16 C 4.557277 3.911112 3.605964 5.629032 12.994167 17 C 5.283278 4.543073 4.602407 6.674796 13.790440 18 C 5.985099 4.769652 5.097300 6.923815 13.772648 19 C 5.951558 4.300277 4.654834 6.200165 12.989024 20 C 5.277386 3.568791 3.633574 5.087784 12.180598 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828861 2.312322 7.791517 24 C 8.901531 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372766 8.383131 2.446081 5.402306 26 C 11.318324 10.538914 9.469931 3.729640 4.841931 27 C 12.639320 11.763161 10.739339 4.874407 3.516101 28 C 13.055316 11.952631 11.044852 5.079394 2.596645 29 C 12.211034 10.943361 10.134171 4.231009 3.518594 30 C 10.840989 9.620488 8.781756 2.843135 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029561 34 H 4.368194 4.261530 3.724578 5.829720 13.219667 35 H 6.821052 5.666038 6.106058 7.851110 14.450709 36 H 6.326920 4.811956 4.211762 2.560583 9.753044 37 H 9.204020 8.906648 7.672798 3.347844 7.725800 38 H 11.161092 10.596517 9.443271 4.087569 5.639787 39 H 13.431633 12.664892 11.593718 5.836735 3.497938 40 H 12.711425 11.289249 10.585798 4.867911 3.501520 41 H 10.255508 8.880301 8.146677 2.481499 5.659770 42 H 4.218343 2.507036 2.056517 4.784196 12.004484 43 H 3.991586 3.241550 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254165 3.831074 2.579234 1.573445 0.000000 16 C 4.425537 4.039180 3.615110 2.580262 1.401510 17 C 4.942230 5.050579 4.761580 3.854034 2.405741 18 C 5.343043 5.807799 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619216 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863075 7.192529 5.639107 4.763542 5.902867 24 C 9.067851 7.623203 5.684939 4.818056 5.814725 25 C 10.432741 9.049768 7.005346 6.189095 7.091686 26 C 11.539680 10.017312 8.129490 7.329455 8.305320 27 C 12.807906 11.342023 9.366622 8.591025 9.503607 28 C 13.080061 11.788448 9.627612 8.875746 9.658150 29 C 12.120489 10.984755 8.704387 7.965586 8.641800 30 C 10.776039 9.613614 7.361238 6.589643 7.309070 31 C 14.455584 13.198265 11.002236 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328667 5.011340 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561069 3.807309 3.849484 2.806214 2.180823 35 H 6.134109 6.767229 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911295 2.196310 2.686321 37 H 9.685361 7.907565 6.551032 5.711266 6.867079 38 H 11.509125 9.850294 8.174998 7.377836 8.443731 39 H 13.671029 12.122799 10.246622 9.478428 10.434582 40 H 12.512637 11.526282 9.154949 8.456389 9.010532 41 H 10.079007 9.078198 6.728446 5.978270 6.574101 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509103 7.707572 8.309213 7.852089 6.713301 24 C 6.610697 7.702138 8.074539 7.452028 6.352283 25 C 7.919208 8.922281 9.174649 8.490774 7.467097 26 C 9.044079 10.082893 10.428292 9.813477 8.782215 27 C 10.272653 11.249272 11.504048 10.845095 9.869075 28 C 10.513967 11.390273 11.474956 10.722583 9.826283 29 C 9.569430 10.382293 10.353046 9.530202 8.674622 30 C 8.241179 9.110866 9.149735 8.345400 7.422199 31 C 11.876410 12.705142 12.728597 11.956570 11.112022 32 H 5.086616 5.350377 5.607453 5.499852 5.185701 33 H 4.359198 5.512490 6.416582 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370993 8.575972 9.255121 8.866911 7.742785 38 H 9.086597 10.192738 10.675478 10.149240 9.077160 39 H 11.152523 12.153069 12.468180 11.851682 10.865034 40 H 9.983477 10.699611 10.530728 9.644225 8.878215 41 H 7.577302 8.379316 8.305189 7.428204 6.543020 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806722 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860393 9.907002 10.068039 11.413891 33 H 4.677299 5.292443 6.633099 7.236826 8.683985 34 H 3.900066 4.641355 6.316111 6.645580 8.018840 35 H 6.055597 7.136326 9.255105 8.987704 10.027564 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972310 6.209212 5.929245 4.636920 3.411843 41 H 4.494655 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114524 43 H 2.762208 3.465096 5.203448 5.370445 6.685024 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551584 13.803899 14.028652 13.026262 11.695782 33 H 9.538222 10.891130 11.453354 10.759520 9.389146 34 H 9.029699 10.313550 10.694858 9.862990 8.514580 35 H 11.277342 12.308055 12.226394 11.088005 9.938588 36 H 6.273537 7.347523 7.337418 6.239078 4.936965 37 H 2.890878 4.227554 5.280982 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324727 9.475664 9.584970 8.558936 7.270157 43 H 7.702343 8.952915 9.309841 8.492787 7.165691 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873940 4.171120 0.000000 34 H 12.084328 5.293165 3.905571 0.000000 35 H 13.437238 6.253930 7.399518 4.271843 0.000000 36 H 8.657387 6.852909 5.460122 4.524653 5.861398 37 H 6.615887 10.744235 7.243300 7.070903 10.186584 38 H 4.587020 12.549808 9.268194 8.943721 11.552480 39 H 2.679201 14.685624 11.606386 11.125639 13.273525 40 H 2.681504 13.369150 11.387849 10.377144 11.208273 41 H 4.603677 10.953877 8.965027 7.964029 9.080386 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686280 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630167 2.217914 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559979 6.341973 4.964681 4.310061 0.000000 41 H 4.127668 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500681 10.409208 8.892934 43 H 3.312478 6.035284 7.669795 9.776338 9.020968 41 42 43 41 H 0.000000 42 H 6.530406 0.000000 43 H 6.653079 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595365421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000036 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1709 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3018 859. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000201 -0.000000088 -0.000000182 2 9 -0.000000654 0.000000806 0.000000312 3 9 0.000000149 0.000000102 0.000000160 4 8 -0.000000466 0.000000077 -0.000000197 5 1 -0.000000439 0.000000226 -0.000000098 6 7 -0.000000800 0.000000024 -0.000000468 7 7 -0.000000434 -0.000000046 -0.000000304 8 7 -0.000000476 -0.000000065 -0.000000295 9 7 0.000000252 -0.000000148 0.000000023 10 7 0.000001275 -0.000000461 0.000000410 11 6 -0.000000676 0.000000119 -0.000000431 12 6 -0.000000692 -0.000000032 -0.000000477 13 6 -0.000000259 -0.000000145 -0.000000263 14 6 -0.000000191 0.000000056 -0.000000091 15 6 -0.000000250 0.000000261 0.000000102 16 6 -0.000000504 0.000000469 0.000000047 17 6 -0.000000498 0.000000564 0.000000212 18 6 -0.000000277 0.000000610 0.000000368 19 6 -0.000000077 0.000000440 0.000000355 20 6 -0.000000212 0.000000262 0.000000124 21 6 -0.000000037 -0.000000038 -0.000000026 22 6 0.000000012 0.000000004 -0.000000044 23 6 0.000000024 -0.000000136 -0.000000117 24 6 0.000000208 -0.000000169 0.000000001 25 6 0.000000460 -0.000000239 0.000000106 26 6 0.000000478 -0.000000300 0.000000012 27 6 0.000000688 -0.000000345 0.000000136 28 6 0.000000885 -0.000000357 0.000000242 29 6 0.000000862 -0.000000283 0.000000294 30 6 0.000000664 -0.000000237 0.000000219 31 6 0.000001108 -0.000000428 0.000000306 32 1 -0.000000720 0.000000105 -0.000000380 33 1 -0.000000739 -0.000000045 -0.000000519 34 1 -0.000000609 0.000000451 0.000000030 35 1 -0.000000328 0.000000755 0.000000496 36 1 0.000000143 -0.000000015 0.000000052 37 1 -0.000000021 -0.000000187 -0.000000179 38 1 0.000000325 -0.000000295 -0.000000069 39 1 0.000000693 -0.000000401 0.000000069 40 1 0.000001029 -0.000000298 0.000000399 41 1 0.000000650 -0.000000182 0.000000253 42 1 -0.000000093 -0.000000161 -0.000000209 43 1 -0.000000253 -0.000000234 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000399 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 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= 7.28D-12 DEPred=-2.43D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00342 0.00396 0.00571 0.00855 Eigenvalues --- 0.01224 0.01468 0.01482 0.01626 0.01735 Eigenvalues --- 0.01756 0.01771 0.01947 0.02001 0.02015 Eigenvalues --- 0.02018 0.02074 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02148 0.02159 0.02166 0.02228 Eigenvalues --- 0.02257 0.02320 0.02369 0.02424 0.02446 Eigenvalues --- 0.02502 0.03693 0.04617 0.04785 0.05499 Eigenvalues --- 0.05759 0.06355 0.06430 0.07265 0.07635 Eigenvalues --- 0.07790 0.08159 0.09450 0.12436 0.12966 Eigenvalues --- 0.15264 0.15342 0.15782 0.15965 0.15985 Eigenvalues --- 0.15993 0.16003 0.16006 0.16025 0.16117 Eigenvalues --- 0.16230 0.17255 0.19017 0.19755 0.22043 Eigenvalues --- 0.22608 0.22794 0.23055 0.23565 0.23765 Eigenvalues --- 0.23952 0.24038 0.24342 0.24687 0.24914 Eigenvalues --- 0.25055 0.25097 0.25244 0.25713 0.25826 Eigenvalues --- 0.26579 0.27946 0.31163 0.32924 0.33533 Eigenvalues --- 0.34399 0.34632 0.35014 0.35084 0.35289 Eigenvalues --- 0.35381 0.35398 0.35487 0.35565 0.35677 Eigenvalues --- 0.35895 0.35975 0.36194 0.36623 0.38693 Eigenvalues --- 0.38989 0.40001 0.40490 0.41316 0.41928 Eigenvalues --- 0.42470 0.42824 0.44117 0.44584 0.44949 Eigenvalues --- 0.45418 0.45871 0.46086 0.46103 0.47990 Eigenvalues --- 0.48287 0.49700 0.50444 0.50625 0.50953 Eigenvalues --- 0.52307 0.52971 0.53532 0.54857 0.55056 Eigenvalues --- 0.58632 0.64546 1.25653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.18648156D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.02102347D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 -0.00000 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0.00006 0.00006 0.05842 D82 -3.08310 0.00000 0.00000 0.00006 0.00006 -3.08305 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.878507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177811 5.329230 7.730222 2 9 0 -0.352467 7.442810 1.382444 3 9 0 2.911035 10.177851 4.807656 4 8 0 2.682620 5.922036 5.015281 5 1 0 1.733408 5.730354 4.977667 6 7 0 5.247893 6.055597 1.650995 7 7 0 4.962070 8.134390 2.519947 8 7 0 4.760492 7.181948 3.475033 9 7 0 1.860817 7.715371 8.756004 10 7 0 -0.062193 9.163207 15.993532 11 6 0 5.250028 7.406115 1.452434 12 6 0 4.932704 5.954849 2.932713 13 6 0 4.388212 7.547642 4.827112 14 6 0 2.872750 7.325375 5.117548 15 6 0 1.983342 8.111517 4.084754 16 6 0 1.174383 7.414405 3.177091 17 6 0 0.427004 8.132335 2.250369 18 6 0 0.410633 9.531597 2.233920 19 6 0 1.240645 10.206265 3.112163 20 6 0 2.017318 9.506977 3.996674 21 6 0 2.518047 7.838148 6.464916 22 6 0 2.178747 7.114527 7.595241 23 6 0 1.753533 5.487969 9.367562 24 6 0 1.629718 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077178 6.424796 12.166361 27 6 0 0.735002 6.895691 13.427246 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769152 9.174213 12.574577 30 6 0 1.110774 8.693116 11.318206 31 6 0 0.224923 8.765765 14.938113 32 1 0 5.475530 7.864035 0.499098 33 1 0 4.818615 5.044438 3.501861 34 1 0 1.149739 6.332862 3.137400 35 1 0 -0.289839 10.037298 1.571064 36 1 0 2.519134 8.914713 6.591568 37 1 0 1.607332 4.609554 9.979811 38 1 0 1.197298 5.356376 12.027561 39 1 0 0.589933 6.202773 14.248214 40 1 0 0.648601 10.239212 12.738133 41 1 0 1.258506 9.380716 10.494310 42 1 0 4.640094 8.596528 4.962894 43 1 0 4.957684 6.938575 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152889 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849089 5.775855 5.693714 4.232834 4.850169 7 N 6.539724 5.478732 3.689998 4.039443 4.716359 8 N 5.311256 5.530761 3.764546 2.877029 3.678080 9 N 2.616560 7.703396 4.770348 4.228998 4.269936 10 N 9.380793 14.714888 11.618667 11.771201 11.677240 11 C 7.291268 5.603052 4.940740 4.635510 5.253766 12 C 5.567489 5.705295 5.043441 3.066112 3.803647 13 C 4.270278 5.860953 3.016692 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107429 2.356445 3.648470 2.807292 2.527966 17 C 6.399338 1.355107 4.110263 4.197377 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871071 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206047 2.886540 2.994320 23 C 1.698850 8.486386 6.642857 4.471462 4.396628 24 C 2.575517 8.617277 6.099991 4.932266 4.896269 25 C 4.011059 9.847847 7.101515 6.395432 6.336179 26 C 4.700104 10.925800 8.461618 7.346302 7.251910 27 C 6.082071 12.106164 9.476552 8.689211 8.587794 28 C 6.793521 12.319787 9.329919 9.183300 9.101006 29 C 6.343184 11.380669 8.119115 8.448726 8.396606 30 C 5.032686 10.120460 6.916114 7.062326 7.026241 31 C 8.220537 13.632306 10.575224 10.610828 10.521394 32 H 8.342023 5.909591 5.522142 5.653991 6.213988 33 H 4.993395 6.081464 5.629910 2.760995 3.488121 34 H 4.812300 2.562904 4.547071 2.458646 2.022441 35 H 8.135750 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261904 7.710821 5.246466 5.127721 38 H 4.407864 10.957806 8.849325 7.190148 7.080133 39 H 6.765253 12.959701 10.502994 9.471283 9.352740 40 H 7.178132 11.737703 8.247111 9.078418 9.040544 41 H 4.989974 9.453932 5.975309 6.634028 6.632045 42 H 4.939249 6.251108 2.348261 3.314719 4.082156 43 H 3.891797 6.758545 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606492 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346691 13 C 3.612889 2.448795 1.449290 4.674618 12.128688 14 C 4.389832 3.430349 2.506391 3.796639 11.413963 15 C 4.561499 3.364813 2.991390 4.689619 12.128861 16 C 4.557280 3.911111 3.605964 5.629036 12.994176 17 C 5.283281 4.543072 4.602408 6.674801 13.790451 18 C 5.985103 4.769652 5.097301 6.923820 13.772661 19 C 5.951562 4.300278 4.654835 6.200170 12.989034 20 C 5.277390 3.568793 3.633576 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862721 1.345164 8.930297 23 C 8.489886 8.011747 6.828855 2.312322 7.791515 24 C 8.901526 8.063342 7.018159 1.345298 6.878061 25 C 10.325223 9.372764 8.383127 2.446082 5.402306 26 C 11.318307 10.538899 9.469913 3.729639 4.841931 27 C 12.639305 11.763148 10.739323 4.874406 3.516101 28 C 13.055312 11.952630 11.044849 5.079394 2.596645 29 C 12.211041 10.943372 10.134180 4.231011 3.518594 30 C 10.840997 9.620500 8.781767 2.843137 4.843089 31 C 14.461077 13.306016 12.429081 6.480582 1.163746 32 H 2.156184 2.102514 3.135716 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029554 34 H 4.368197 4.261529 3.724578 5.829724 13.219673 35 H 6.821056 5.666038 6.106059 7.851116 14.450724 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204015 8.906644 7.672793 3.347844 7.725795 38 H 11.161064 10.596490 9.443241 4.087567 5.639787 39 H 13.431611 12.664871 11.593695 5.836734 3.497938 40 H 12.711441 11.289269 10.585817 4.867914 3.501520 41 H 10.255527 8.880325 8.146701 2.481503 5.659770 42 H 4.218343 2.507036 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536811 11.814135 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254167 3.831077 2.579234 1.573445 0.000000 16 C 4.425538 4.039183 3.615110 2.580262 1.401510 17 C 4.942232 5.050582 4.761580 3.854034 2.405741 18 C 5.343045 5.807802 5.146052 4.386883 2.813472 19 C 5.164367 5.633653 4.462791 3.871029 2.426005 20 C 4.619219 4.716895 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568173 2.581677 3.654544 23 C 8.863070 7.192523 5.639102 4.763541 5.902870 24 C 9.067848 7.623198 5.684934 4.818056 5.814728 25 C 10.432738 9.049763 7.005341 6.189095 7.091691 26 C 11.539665 10.017294 8.129471 7.329453 8.305331 27 C 12.807893 11.342007 9.366605 8.591023 9.503618 28 C 13.080060 11.788443 9.627608 8.875747 9.658155 29 C 12.120498 10.984763 8.704398 7.965589 8.641799 30 C 10.776049 9.613623 7.361250 6.589646 7.309067 31 C 14.455583 13.198260 11.002233 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405805 4.217287 34 H 4.561069 3.807311 3.849484 2.806214 2.180823 35 H 6.134111 6.767233 6.219678 5.471201 3.898028 36 H 6.012017 5.288983 2.911295 2.196310 2.686320 37 H 9.685357 7.907560 6.551027 5.711266 6.867082 38 H 11.509099 9.850263 8.174964 7.377830 8.443746 39 H 13.671009 12.122775 10.246597 9.478425 10.434597 40 H 12.512656 11.526298 9.154970 8.456394 9.010526 41 H 10.079028 9.078218 6.728473 5.978276 6.574091 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713960 5.020984 4.298917 3.021248 22 C 4.540784 5.715960 6.141027 5.526017 4.324299 23 C 6.509110 7.707580 8.309221 7.852094 6.713304 24 C 6.610703 7.702146 8.074547 7.452034 6.352286 25 C 7.919215 8.922291 9.174659 8.490782 7.467102 26 C 9.044100 10.082922 10.428320 9.813497 8.782225 27 C 10.272673 11.249300 11.504076 10.845115 9.869085 28 C 10.513975 11.390284 11.474968 10.722593 9.826289 29 C 9.569425 10.382286 10.353040 9.530200 8.674623 30 C 8.241172 9.110856 9.149726 8.345395 7.422198 31 C 11.876418 12.705154 12.728610 11.956581 11.112028 32 H 5.086617 5.350378 5.607455 5.499855 5.185704 33 H 4.359202 5.512494 6.416586 6.292709 5.292103 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.371000 8.575980 9.255129 8.866917 7.742788 38 H 9.086630 10.192782 10.675519 10.149267 9.077173 39 H 11.152551 12.153108 12.468218 11.851708 10.865048 40 H 9.983462 10.699590 10.530709 9.644215 8.878212 41 H 7.577279 8.379285 8.305161 7.428186 6.543013 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860393 9.906998 10.068037 11.413889 33 H 4.677299 5.292441 6.633092 7.236820 8.683979 34 H 3.900066 4.641358 6.316117 6.645586 8.018847 35 H 6.055598 7.136330 9.255114 8.987713 10.027576 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232704 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465092 5.203439 5.370437 6.685015 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551570 13.803888 14.028651 13.026272 11.695792 33 H 9.538202 10.891112 11.453348 10.759525 9.389153 34 H 9.029720 10.313570 10.694864 9.862983 8.514570 35 H 11.277376 12.308089 12.226408 11.087997 9.938577 36 H 6.273534 7.347522 7.337420 6.239084 4.936971 37 H 2.890877 4.227552 5.280979 5.317092 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324705 9.475645 9.584968 8.558951 7.270173 43 H 7.702312 8.952888 9.309834 8.492800 7.165706 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873933 4.171120 0.000000 34 H 12.084334 5.293165 3.905576 0.000000 35 H 13.437253 6.253932 7.399522 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744231 7.243294 7.070910 10.186593 38 H 4.587020 12.549784 9.268162 8.943755 11.552529 39 H 2.679201 14.685606 11.606360 11.125668 13.273571 40 H 2.681504 13.369169 11.387862 10.377128 11.208249 41 H 4.603677 10.953898 8.965045 7.964005 9.080352 42 H 10.909967 4.599997 3.844974 4.543038 6.155044 43 H 10.686272 5.144260 2.780658 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127679 4.811484 4.306961 4.963678 2.478657 42 H 2.693009 7.089645 8.500644 10.409180 8.892961 43 H 3.312478 6.035276 7.669745 9.776299 9.020994 41 42 43 41 H 0.000000 42 H 6.530440 0.000000 43 H 6.653115 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593412540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000050 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000184 -0.000000065 -0.000000213 2 9 -0.000000675 0.000000782 0.000000276 3 9 0.000000040 0.000000057 0.000000113 4 8 -0.000000445 0.000000105 -0.000000210 5 1 -0.000000472 0.000000211 -0.000000106 6 7 -0.000000833 0.000000023 -0.000000499 7 7 -0.000000458 0.000000044 -0.000000266 8 7 -0.000000452 -0.000000048 -0.000000388 9 7 0.000000227 -0.000000097 0.000000027 10 7 0.000001279 -0.000000464 0.000000401 11 6 -0.000000669 0.000000025 -0.000000334 12 6 -0.000000680 -0.000000027 -0.000000463 13 6 -0.000000258 -0.000000103 -0.000000276 14 6 -0.000000229 0.000000035 -0.000000101 15 6 -0.000000289 0.000000282 0.000000049 16 6 -0.000000444 0.000000426 0.000000136 17 6 -0.000000480 0.000000604 0.000000260 18 6 -0.000000314 0.000000639 0.000000382 19 6 -0.000000109 0.000000427 0.000000330 20 6 -0.000000026 0.000000263 0.000000180 21 6 -0.000000028 0.000000034 -0.000000019 22 6 0.000000011 -0.000000084 -0.000000028 23 6 0.000000009 -0.000000161 -0.000000127 24 6 0.000000274 -0.000000161 0.000000009 25 6 0.000000451 -0.000000227 0.000000071 26 6 0.000000468 -0.000000297 0.000000055 27 6 0.000000669 -0.000000341 0.000000109 28 6 0.000000883 -0.000000341 0.000000261 29 6 0.000000885 -0.000000310 0.000000319 30 6 0.000000659 -0.000000214 0.000000226 31 6 0.000001114 -0.000000435 0.000000280 32 1 -0.000000726 0.000000103 -0.000000362 33 1 -0.000000731 -0.000000066 -0.000000534 34 1 -0.000000609 0.000000439 0.000000013 35 1 -0.000000311 0.000000767 0.000000491 36 1 0.000000134 -0.000000032 0.000000076 37 1 -0.000000027 -0.000000192 -0.000000181 38 1 0.000000307 -0.000000306 -0.000000072 39 1 0.000000688 -0.000000407 0.000000065 40 1 0.000001038 -0.000000291 0.000000396 41 1 0.000000663 -0.000000181 0.000000255 42 1 -0.000000107 -0.000000164 -0.000000213 43 1 -0.000000243 -0.000000250 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= -2.91D-11 DEPred=-4.88D-12 R= 5.97D+00 Trust test= 5.97D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00340 0.00397 0.00559 0.00857 Eigenvalues --- 0.01228 0.01469 0.01482 0.01625 0.01735 Eigenvalues --- 0.01757 0.01771 0.01947 0.02006 0.02016 Eigenvalues --- 0.02018 0.02076 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02145 0.02159 0.02166 0.02224 Eigenvalues --- 0.02252 0.02319 0.02370 0.02424 0.02447 Eigenvalues --- 0.02504 0.03683 0.04619 0.04790 0.05496 Eigenvalues --- 0.05760 0.06387 0.06428 0.07262 0.07640 Eigenvalues --- 0.07790 0.08159 0.09457 0.12428 0.12961 Eigenvalues --- 0.15229 0.15381 0.15783 0.15963 0.15985 Eigenvalues --- 0.15993 0.16003 0.16006 0.16026 0.16117 Eigenvalues --- 0.16231 0.17241 0.19020 0.19787 0.22045 Eigenvalues --- 0.22627 0.22789 0.23056 0.23541 0.23764 Eigenvalues --- 0.23953 0.24036 0.24343 0.24674 0.24912 Eigenvalues --- 0.25056 0.25103 0.25254 0.25701 0.25821 Eigenvalues --- 0.26575 0.27934 0.31174 0.32921 0.33521 Eigenvalues --- 0.34403 0.34629 0.35016 0.35086 0.35289 Eigenvalues --- 0.35382 0.35398 0.35483 0.35566 0.35677 Eigenvalues --- 0.35894 0.35972 0.36199 0.36615 0.38717 Eigenvalues --- 0.39006 0.39975 0.40486 0.41313 0.41928 Eigenvalues --- 0.42467 0.42777 0.44111 0.44579 0.44943 Eigenvalues --- 0.45410 0.45872 0.46086 0.46102 0.47995 Eigenvalues --- 0.48294 0.49679 0.50435 0.50629 0.50949 Eigenvalues --- 0.52314 0.52971 0.53501 0.54756 0.55063 Eigenvalues --- 0.58646 0.64546 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.42099693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.10325882D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 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2.03624 A45 2.00864 0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 -0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 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D63 -3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00004 -0.00004 -3.09282 D80 0.04894 -0.00000 0.00000 -0.00004 -0.00004 0.04890 D81 0.05842 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-0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.549183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177824 5.329229 7.730225 2 9 0 -0.352472 7.442789 1.382454 3 9 0 2.911025 10.177851 4.807654 4 8 0 2.682632 5.922035 5.015284 5 1 0 1.733421 5.730348 4.977671 6 7 0 5.247893 6.055610 1.650989 7 7 0 4.962066 8.134402 2.519943 8 7 0 4.760493 7.181958 3.475029 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062200 9.163212 15.993528 11 6 0 5.250023 7.406128 1.452429 12 6 0 4.932709 5.954860 2.932708 13 6 0 4.388216 7.547650 4.827109 14 6 0 2.872756 7.325375 5.117549 15 6 0 1.983341 8.111511 4.084756 16 6 0 1.174383 7.414394 3.177096 17 6 0 0.426998 8.132320 2.250376 18 6 0 0.410619 9.531581 2.233926 19 6 0 1.240630 10.206254 3.112166 20 6 0 2.017310 9.506972 3.996675 21 6 0 2.518053 7.838147 6.464917 22 6 0 2.178755 7.114526 7.595242 23 6 0 1.753543 5.487968 9.367564 24 6 0 1.629722 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095110 26 6 0 1.077134 6.424794 12.166350 27 6 0 0.734955 6.895690 13.427235 28 6 0 0.578265 8.275886 13.638741 29 6 0 0.769193 9.174217 12.574585 30 6 0 1.110817 8.693120 11.318215 31 6 0 0.224917 8.765768 14.938110 32 1 0 5.475520 7.864049 0.499093 33 1 0 4.818625 5.044448 3.501855 34 1 0 1.149744 6.332851 3.137406 35 1 0 -0.289857 10.037279 1.571072 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607346 4.609552 9.979813 38 1 0 1.197216 5.356371 12.027544 39 1 0 0.589850 6.202770 14.248194 40 1 0 0.648676 10.239219 12.738147 41 1 0 1.258584 9.380721 10.494327 42 1 0 4.640093 8.596537 4.962891 43 1 0 4.957693 6.938585 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495441 4.603904 0.969103 0.000000 6 N 6.849092 5.775852 5.693711 4.232834 4.850167 7 N 6.539727 5.478733 3.689996 4.039444 4.716359 8 N 5.311259 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703391 4.770347 4.228998 4.269936 10 N 9.380794 14.714877 11.618663 11.771201 11.677239 11 C 7.291271 5.603051 4.940738 4.635511 5.253766 12 C 5.567493 5.705292 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527965 17 C 6.399333 1.355107 4.110263 4.197376 3.861910 18 C 7.140874 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486378 6.642857 4.471462 4.396626 24 C 2.575517 8.617269 6.099991 4.932266 4.896268 25 C 4.011059 9.847838 7.101515 6.395432 6.336178 26 C 4.700105 10.925773 8.461620 7.346302 7.251902 27 C 6.082071 12.106138 9.476552 8.689210 8.587787 28 C 6.793522 12.319777 9.329916 9.183300 9.101004 29 C 6.343185 11.380676 8.119110 8.448726 8.396611 30 C 5.032686 10.120469 6.916110 7.062326 7.026247 31 C 8.220538 13.632295 10.575221 10.610828 10.521393 32 H 8.342025 5.909592 5.522138 5.653992 6.213988 33 H 4.993400 6.081458 5.629908 2.760994 3.488119 34 H 4.812296 2.562904 4.547071 2.458646 2.022440 35 H 8.135746 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261896 7.710821 5.246466 5.127719 38 H 4.407865 10.957765 8.849329 7.190148 7.080119 39 H 6.765254 12.959664 10.502996 9.471282 9.352729 40 H 7.178132 11.737721 8.247103 9.078418 9.040552 41 H 4.989974 9.453957 5.975301 6.634029 6.632057 42 H 4.939252 6.251109 2.348261 3.314719 4.082156 43 H 3.891802 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048250 0.000000 10 N 15.606495 14.416628 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413962 15 C 4.561497 3.364813 2.991389 4.689616 12.128856 16 C 4.557278 3.911112 3.605964 5.629032 12.994169 17 C 5.283277 4.543073 4.602407 6.674797 13.790442 18 C 5.985099 4.769652 5.097300 6.923816 13.772650 19 C 5.951558 4.300277 4.654833 6.200166 12.989026 20 C 5.277386 3.568791 3.633574 5.087784 12.180600 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489890 8.011750 6.828860 2.312322 7.791516 24 C 8.901530 8.063344 7.018162 1.345298 6.878061 25 C 10.325227 9.372766 8.383130 2.446082 5.402306 26 C 11.318320 10.538910 9.469926 3.729639 4.841931 27 C 12.639316 11.763158 10.739335 4.874407 3.516101 28 C 13.055315 11.952631 11.044852 5.079394 2.596645 29 C 12.211036 10.943364 10.134174 4.231009 3.518594 30 C 10.840992 9.620491 8.781759 2.843135 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368194 4.261530 3.724578 5.829720 13.219667 35 H 6.821052 5.666038 6.106058 7.851111 14.450711 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204020 8.906647 7.672797 3.347844 7.725799 38 H 11.161085 10.596510 9.443263 4.087569 5.639787 39 H 13.431627 12.664886 11.593712 5.836735 3.497938 40 H 12.711430 11.289255 10.585804 4.867912 3.501520 41 H 10.255514 8.880308 8.146684 2.481501 5.659770 42 H 4.218343 2.507035 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814141 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254165 3.831074 2.579234 1.573445 0.000000 16 C 4.425537 4.039180 3.615110 2.580262 1.401510 17 C 4.942231 5.050578 4.761580 3.854034 2.405741 18 C 5.343043 5.807799 5.146052 4.386883 2.813472 19 C 5.164364 5.633649 4.462791 3.871029 2.426005 20 C 4.619216 4.716892 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639106 4.763542 5.902867 24 C 9.067850 7.623202 5.684938 4.818056 5.814725 25 C 10.432740 9.049767 7.005345 6.189095 7.091687 26 C 11.539676 10.017308 8.129485 7.329454 8.305323 27 C 12.807902 11.342019 9.366618 8.591024 9.503610 28 C 13.080061 11.788447 9.627611 8.875746 9.658151 29 C 12.120492 10.984758 8.704391 7.965587 8.641799 30 C 10.776042 9.613617 7.361242 6.589644 7.309069 31 C 14.455583 13.198264 11.002236 10.272740 11.014327 32 H 1.081384 3.140403 4.473709 5.328667 5.011341 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561070 3.807309 3.849484 2.806214 2.180823 35 H 6.134109 6.767229 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911295 2.196310 2.686321 37 H 9.685360 7.907565 6.551031 5.711266 6.867080 38 H 11.509118 9.850286 8.174989 7.377834 8.443735 39 H 13.671024 12.122793 10.246615 9.478427 10.434586 40 H 12.512643 11.526287 9.154956 8.456390 9.010530 41 H 10.079013 9.078204 6.728454 5.978272 6.574097 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540782 5.715956 6.141024 5.526015 4.324298 23 C 6.509104 7.707574 8.309214 7.852090 6.713301 24 C 6.610698 7.702140 8.074540 7.452030 6.352283 25 C 7.919209 8.922283 9.174651 8.490776 7.467098 26 C 9.044084 10.082900 10.428299 9.813482 8.782218 27 C 10.272658 11.249279 11.504055 10.845100 9.869078 28 C 10.513969 11.390275 11.474959 10.722585 9.826284 29 C 9.569428 10.382290 10.353043 9.530201 8.674622 30 C 8.241176 9.110862 9.149732 8.345398 7.422198 31 C 11.876411 12.705144 12.728599 11.956573 11.112023 32 H 5.086617 5.350378 5.607453 5.499852 5.185701 33 H 4.359198 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880104 3.925418 2.708519 37 H 7.370994 8.575973 9.255123 8.866912 7.742786 38 H 9.086606 10.192750 10.675489 10.149247 9.077164 39 H 11.152530 12.153079 12.468189 11.851689 10.865038 40 H 9.983471 10.699604 10.530721 9.644222 8.878214 41 H 7.577294 8.379306 8.305180 7.428198 6.543018 42 H 4.074023 5.032237 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569834 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860393 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633098 7.236825 8.683984 34 H 3.900066 4.641355 6.316112 6.645581 8.018841 35 H 6.055597 7.136327 9.255107 8.987706 10.027566 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972312 6.209213 5.929245 4.636920 3.411843 41 H 4.494656 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115270 5.920248 7.114523 43 H 2.762208 3.465095 5.203446 5.370444 6.685023 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551580 13.803896 14.028652 13.026264 11.695785 33 H 9.538218 10.891126 11.453353 10.759522 9.389149 34 H 9.029704 10.313555 10.694859 9.862987 8.514576 35 H 11.277351 12.308064 12.226397 11.088001 9.938584 36 H 6.273536 7.347522 7.337419 6.239080 4.936967 37 H 2.890878 4.227554 5.280981 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324721 9.475659 9.584970 8.558941 7.270162 43 H 7.702335 8.952908 9.309840 8.492792 7.165697 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293166 3.905571 0.000000 35 H 13.437241 6.253930 7.399518 4.271843 0.000000 36 H 8.657388 6.852910 5.460122 4.524653 5.861398 37 H 6.615886 10.744235 7.243299 7.070904 10.186586 38 H 4.587020 12.549802 9.268186 8.943730 11.552493 39 H 2.679201 14.685619 11.606380 11.125646 13.273537 40 H 2.681504 13.369155 11.387853 10.377139 11.208265 41 H 4.603677 10.953883 8.965033 7.964021 9.080375 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686279 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630165 2.217915 0.000000 39 H 8.348694 4.668267 2.452871 0.000000 40 H 6.559982 6.341972 4.964681 4.310061 0.000000 41 H 4.127671 4.811487 4.306961 4.963678 2.478656 42 H 2.693007 7.089648 8.500671 10.409201 8.892943 43 H 3.312478 6.035283 7.669782 9.776328 9.020977 41 42 43 41 H 0.000000 42 H 6.530416 0.000000 43 H 6.653091 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595303300 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 4.00D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3018 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3227 1001. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000202 -0.000000082 -0.000000175 2 9 -0.000000669 0.000000795 0.000000298 3 9 0.000000158 0.000000110 0.000000162 4 8 -0.000000455 0.000000082 -0.000000193 5 1 -0.000000451 0.000000220 -0.000000099 6 7 -0.000000800 0.000000048 -0.000000488 7 7 -0.000000435 -0.000000057 -0.000000307 8 7 -0.000000472 -0.000000050 -0.000000282 9 7 0.000000254 -0.000000132 0.000000026 10 7 0.000001276 -0.000000463 0.000000406 11 6 -0.000000672 0.000000096 -0.000000433 12 6 -0.000000690 -0.000000025 -0.000000479 13 6 -0.000000268 -0.000000140 -0.000000258 14 6 -0.000000217 0.000000089 -0.000000109 15 6 -0.000000256 0.000000236 0.000000089 16 6 -0.000000474 0.000000473 0.000000081 17 6 -0.000000485 0.000000607 0.000000224 18 6 -0.000000275 0.000000617 0.000000369 19 6 -0.000000103 0.000000428 0.000000325 20 6 -0.000000215 0.000000236 0.000000138 21 6 -0.000000025 -0.000000046 -0.000000040 22 6 0.000000015 -0.000000011 -0.000000043 23 6 0.000000026 -0.000000149 -0.000000120 24 6 0.000000197 -0.000000175 0.000000009 25 6 0.000000464 -0.000000236 0.000000102 26 6 0.000000476 -0.000000306 0.000000014 27 6 0.000000686 -0.000000338 0.000000133 28 6 0.000000881 -0.000000357 0.000000260 29 6 0.000000863 -0.000000286 0.000000301 30 6 0.000000670 -0.000000234 0.000000209 31 6 0.000001109 -0.000000428 0.000000302 32 1 -0.000000721 0.000000102 -0.000000375 33 1 -0.000000739 -0.000000053 -0.000000514 34 1 -0.000000612 0.000000455 0.000000024 35 1 -0.000000321 0.000000750 0.000000502 36 1 0.000000141 -0.000000014 0.000000057 37 1 -0.000000019 -0.000000185 -0.000000178 38 1 0.000000324 -0.000000298 -0.000000073 39 1 0.000000692 -0.000000404 0.000000067 40 1 0.000001031 -0.000000293 0.000000397 41 1 0.000000652 -0.000000182 0.000000252 42 1 -0.000000090 -0.000000161 -0.000000209 43 1 -0.000000249 -0.000000239 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000399 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 0.000000014 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= 7.73D-12 DEPred=-2.55D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00339 0.00398 0.00560 0.00850 Eigenvalues --- 0.01228 0.01468 0.01483 0.01625 0.01735 Eigenvalues --- 0.01757 0.01772 0.01947 0.02005 0.02016 Eigenvalues --- 0.02018 0.02074 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02146 0.02159 0.02166 0.02228 Eigenvalues --- 0.02256 0.02321 0.02371 0.02425 0.02447 Eigenvalues --- 0.02506 0.03691 0.04622 0.04794 0.05494 Eigenvalues --- 0.05759 0.06355 0.06426 0.07255 0.07635 Eigenvalues --- 0.07794 0.08159 0.09456 0.12427 0.12963 Eigenvalues --- 0.15230 0.15357 0.15785 0.15963 0.15984 Eigenvalues --- 0.15993 0.16003 0.16006 0.16027 0.16115 Eigenvalues --- 0.16231 0.17264 0.19039 0.19761 0.22045 Eigenvalues --- 0.22619 0.22791 0.23057 0.23524 0.23763 Eigenvalues --- 0.23959 0.24038 0.24346 0.24677 0.24914 Eigenvalues --- 0.25058 0.25098 0.25261 0.25723 0.25836 Eigenvalues --- 0.26564 0.27917 0.31156 0.32931 0.33523 Eigenvalues --- 0.34404 0.34624 0.35017 0.35086 0.35288 Eigenvalues --- 0.35382 0.35399 0.35481 0.35566 0.35681 Eigenvalues --- 0.35895 0.35972 0.36182 0.36603 0.38709 Eigenvalues --- 0.39005 0.39956 0.40482 0.41313 0.41929 Eigenvalues --- 0.42472 0.42759 0.44101 0.44597 0.44942 Eigenvalues --- 0.45420 0.45873 0.46086 0.46102 0.47998 Eigenvalues --- 0.48293 0.49678 0.50436 0.50624 0.50943 Eigenvalues --- 0.52319 0.52977 0.53495 0.54693 0.55078 Eigenvalues --- 0.58641 0.64530 1.25634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.74708017D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.07595665D-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 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 -0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 -0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08597 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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-3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04890 0.00000 0.00000 0.00004 0.00004 0.04894 D81 0.05838 0.00000 0.00000 0.00004 0.00004 0.05842 D82 -3.08308 0.00000 0.00000 0.00004 0.00004 -3.08305 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.390470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177812 5.329230 7.730223 2 9 0 -0.352467 7.442809 1.382444 3 9 0 2.911035 10.177850 4.807656 4 8 0 2.682620 5.922035 5.015281 5 1 0 1.733409 5.730354 4.977668 6 7 0 5.247893 6.055598 1.650995 7 7 0 4.962071 8.134391 2.519947 8 7 0 4.760492 7.181948 3.475033 9 7 0 1.860817 7.715371 8.756004 10 7 0 -0.062193 9.163207 15.993532 11 6 0 5.250028 7.406116 1.452434 12 6 0 4.932704 5.954850 2.932713 13 6 0 4.388212 7.547642 4.827112 14 6 0 2.872750 7.325375 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414405 3.177091 17 6 0 0.427004 8.132335 2.250369 18 6 0 0.410632 9.531596 2.233921 19 6 0 1.240644 10.206264 3.112164 20 6 0 2.017318 9.506977 3.996674 21 6 0 2.518047 7.838148 6.464916 22 6 0 2.178748 7.114527 7.595241 23 6 0 1.753533 5.487969 9.367562 24 6 0 1.629718 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077177 6.424796 12.166360 27 6 0 0.735000 6.895691 13.427246 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769153 9.174213 12.574577 30 6 0 1.110776 8.693117 11.318206 31 6 0 0.224922 8.765765 14.938113 32 1 0 5.475530 7.864036 0.499098 33 1 0 4.818615 5.044439 3.501860 34 1 0 1.149739 6.332861 3.137400 35 1 0 -0.289840 10.037298 1.571065 36 1 0 2.519134 8.914713 6.591568 37 1 0 1.607333 4.609553 9.979811 38 1 0 1.197295 5.356376 12.027561 39 1 0 0.589930 6.202773 14.248213 40 1 0 0.648604 10.239212 12.738133 41 1 0 1.258509 9.380716 10.494311 42 1 0 4.640095 8.596528 4.962894 43 1 0 4.957685 6.938575 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152889 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849089 5.775855 5.693714 4.232834 4.850169 7 N 6.539725 5.478732 3.689998 4.039443 4.716359 8 N 5.311256 5.530761 3.764546 2.877029 3.678080 9 N 2.616560 7.703395 4.770348 4.228998 4.269936 10 N 9.380793 14.714887 11.618666 11.771201 11.677240 11 C 7.291269 5.603052 4.940740 4.635510 5.253766 12 C 5.567489 5.705295 5.043441 3.066112 3.803647 13 C 4.270278 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107429 2.356445 3.648470 2.807292 2.527966 17 C 6.399338 1.355107 4.110263 4.197376 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871071 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206047 2.886540 2.994320 23 C 1.698850 8.486386 6.642857 4.471462 4.396627 24 C 2.575517 8.617276 6.099991 4.932266 4.896269 25 C 4.011059 9.847847 7.101515 6.395432 6.336179 26 C 4.700105 10.925799 8.461618 7.346302 7.251910 27 C 6.082071 12.106162 9.476552 8.689211 8.587794 28 C 6.793521 12.319786 9.329919 9.183300 9.101006 29 C 6.343184 11.380669 8.119114 8.448726 8.396606 30 C 5.032686 10.120460 6.916114 7.062326 7.026241 31 C 8.220537 13.632305 10.575223 10.610828 10.521394 32 H 8.342023 5.909592 5.522141 5.653991 6.213989 33 H 4.993396 6.081462 5.629909 2.760995 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135750 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261904 7.710821 5.246466 5.127721 38 H 4.407864 10.957804 8.849325 7.190148 7.080132 39 H 6.765253 12.959699 10.502994 9.471283 9.352740 40 H 7.178132 11.737703 8.247110 9.078418 9.040544 41 H 4.989974 9.453932 5.975308 6.634028 6.632045 42 H 4.939249 6.251108 2.348261 3.314719 4.082156 43 H 3.891797 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977232 6.048249 0.000000 10 N 15.606493 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346691 13 C 3.612889 2.448795 1.449290 4.674618 12.128688 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561499 3.364813 2.991390 4.689618 12.128860 16 C 4.557280 3.911111 3.605964 5.629036 12.994175 17 C 5.283281 4.543073 4.602407 6.674801 13.790450 18 C 5.985102 4.769652 5.097301 6.923820 13.772660 19 C 5.951561 4.300278 4.654835 6.200169 12.989034 20 C 5.277390 3.568793 3.633575 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862721 1.345164 8.930297 23 C 8.489886 8.011747 6.828856 2.312322 7.791515 24 C 8.901527 8.063342 7.018159 1.345298 6.878061 25 C 10.325224 9.372764 8.383127 2.446082 5.402306 26 C 11.318308 10.538900 9.469913 3.729639 4.841931 27 C 12.639306 11.763149 10.739324 4.874407 3.516101 28 C 13.055312 11.952630 11.044849 5.079394 2.596645 29 C 12.211041 10.943371 10.134180 4.231011 3.518594 30 C 10.840997 9.620499 8.781766 2.843137 4.843089 31 C 14.461077 13.306016 12.429081 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029555 34 H 4.368196 4.261529 3.724578 5.829723 13.219673 35 H 6.821055 5.666039 6.106059 7.851116 14.450723 36 H 6.326921 4.811958 4.211763 2.560583 9.753046 37 H 9.204016 8.906644 7.672794 3.347844 7.725796 38 H 11.161065 10.596491 9.443242 4.087567 5.639787 39 H 13.431612 12.664872 11.593696 5.836734 3.497938 40 H 12.711441 11.289269 10.585816 4.867914 3.501520 41 H 10.255527 8.880325 8.146700 2.481503 5.659770 42 H 4.218343 2.507036 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536811 11.814135 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254167 3.831076 2.579234 1.573445 0.000000 16 C 4.425538 4.039183 3.615110 2.580262 1.401510 17 C 4.942232 5.050581 4.761580 3.854034 2.405741 18 C 5.343046 5.807801 5.146052 4.386883 2.813472 19 C 5.164367 5.633652 4.462791 3.871029 2.426005 20 C 4.619219 4.716895 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568173 2.581677 3.654543 23 C 8.863071 7.192524 5.639102 4.763541 5.902870 24 C 9.067848 7.623199 5.684934 4.818056 5.814728 25 C 10.432738 9.049763 7.005342 6.189095 7.091690 26 C 11.539666 10.017295 8.129471 7.329453 8.305331 27 C 12.807893 11.342007 9.366606 8.591023 9.503617 28 C 13.080060 11.788443 9.627609 8.875747 9.658155 29 C 12.120498 10.984763 8.704398 7.965589 8.641798 30 C 10.776049 9.613623 7.361250 6.589646 7.309067 31 C 14.455583 13.198261 11.002233 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405805 4.217286 34 H 4.561070 3.807311 3.849484 2.806214 2.180823 35 H 6.134111 6.767232 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911295 2.196310 2.686320 37 H 9.685357 7.907560 6.551027 5.711266 6.867082 38 H 11.509100 9.850265 8.174965 7.377830 8.443746 39 H 13.671010 12.122776 10.246598 9.478425 10.434596 40 H 12.512655 11.526298 9.154970 8.456393 9.010526 41 H 10.079028 9.078217 6.728472 5.978275 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713959 5.020984 4.298916 3.021248 22 C 4.540784 5.715959 6.141027 5.526017 4.324299 23 C 6.509109 7.707580 8.309220 7.852094 6.713304 24 C 6.610703 7.702146 8.074546 7.452034 6.352286 25 C 7.919215 8.922290 9.174659 8.490782 7.467101 26 C 9.044100 10.082921 10.428319 9.813496 8.782225 27 C 10.272672 11.249299 11.504075 10.845114 9.869085 28 C 10.513975 11.390283 11.474968 10.722592 9.826289 29 C 9.569425 10.382285 10.353040 9.530200 8.674622 30 C 8.241171 9.110855 9.149726 8.345395 7.422198 31 C 11.876417 12.705153 12.728609 11.956580 11.112028 32 H 5.086617 5.350379 5.607455 5.499855 5.185704 33 H 4.359201 5.512493 6.416585 6.292708 5.292103 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370999 8.575980 9.255129 8.866917 7.742788 38 H 9.086629 10.192780 10.675518 10.149266 9.077173 39 H 11.152550 12.153107 12.468216 11.851707 10.865047 40 H 9.983462 10.699590 10.530708 9.644215 8.878212 41 H 7.577279 8.379286 8.305161 7.428186 6.543013 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860393 9.906998 10.068037 11.413889 33 H 4.677298 5.292441 6.633092 7.236820 8.683979 34 H 3.900066 4.641358 6.316117 6.645586 8.018846 35 H 6.055598 7.136330 9.255114 8.987713 10.027575 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858777 3.505364 1.080665 2.237683 2.944951 38 H 6.232704 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920245 7.114520 43 H 2.762207 3.465092 5.203439 5.370437 6.685016 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551571 13.803888 14.028652 13.026272 11.695792 33 H 9.538203 10.891113 11.453348 10.759525 9.389153 34 H 9.029720 10.313569 10.694864 9.862983 8.514570 35 H 11.277375 12.308087 12.226407 11.087996 9.938577 36 H 6.273534 7.347522 7.337420 6.239084 4.936971 37 H 2.890877 4.227552 5.280979 5.317093 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324706 9.475646 9.584968 8.558950 7.270173 43 H 7.702313 8.952889 9.309834 8.492800 7.165706 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873934 4.171120 0.000000 34 H 12.084334 5.293166 3.905574 0.000000 35 H 13.437252 6.253932 7.399521 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744232 7.243294 7.070910 10.186593 38 H 4.587020 12.549785 9.268163 8.943754 11.552528 39 H 2.679201 14.685607 11.606361 11.125667 13.273569 40 H 2.681504 13.369168 11.387862 10.377128 11.208249 41 H 4.603677 10.953897 8.965044 7.964005 9.080352 42 H 10.909967 4.599997 3.844975 4.543038 6.155044 43 H 10.686273 5.144260 2.780658 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127679 4.811484 4.306961 4.963678 2.478657 42 H 2.693009 7.089645 8.500645 10.409181 8.892961 43 H 3.312478 6.035277 7.669747 9.776300 9.020994 41 42 43 41 H 0.000000 42 H 6.530440 0.000000 43 H 6.653115 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593549191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000187 -0.000000062 -0.000000203 2 9 -0.000000673 0.000000782 0.000000279 3 9 0.000000083 0.000000091 0.000000149 4 8 -0.000000440 0.000000106 -0.000000207 5 1 -0.000000476 0.000000211 -0.000000105 6 7 -0.000000830 0.000000042 -0.000000509 7 7 -0.000000461 0.000000026 -0.000000255 8 7 -0.000000455 -0.000000028 -0.000000389 9 7 0.000000224 -0.000000096 0.000000035 10 7 0.000001282 -0.000000469 0.000000387 11 6 -0.000000668 0.000000015 -0.000000344 12 6 -0.000000680 -0.000000027 -0.000000451 13 6 -0.000000250 -0.000000112 -0.000000288 14 6 -0.000000232 0.000000045 -0.000000115 15 6 -0.000000282 0.000000230 0.000000057 16 6 -0.000000453 0.000000427 0.000000124 17 6 -0.000000470 0.000000634 0.000000270 18 6 -0.000000315 0.000000627 0.000000383 19 6 -0.000000142 0.000000438 0.000000293 20 6 -0.000000057 0.000000246 0.000000160 21 6 -0.000000024 0.000000022 -0.000000022 22 6 0.000000009 -0.000000094 -0.000000017 23 6 0.000000011 -0.000000159 -0.000000131 24 6 0.000000275 -0.000000170 -0.000000003 25 6 0.000000451 -0.000000228 0.000000074 26 6 0.000000465 -0.000000301 0.000000051 27 6 0.000000670 -0.000000359 0.000000104 28 6 0.000000884 -0.000000352 0.000000255 29 6 0.000000890 -0.000000297 0.000000304 30 6 0.000000666 -0.000000217 0.000000216 31 6 0.000001103 -0.000000417 0.000000325 32 1 -0.000000726 0.000000105 -0.000000362 33 1 -0.000000731 -0.000000072 -0.000000531 34 1 -0.000000608 0.000000445 0.000000014 35 1 -0.000000302 0.000000761 0.000000500 36 1 0.000000134 -0.000000020 0.000000077 37 1 -0.000000026 -0.000000183 -0.000000185 38 1 0.000000306 -0.000000301 -0.000000072 39 1 0.000000685 -0.000000408 0.000000067 40 1 0.000001039 -0.000000285 0.000000400 41 1 0.000000664 -0.000000182 0.000000258 42 1 -0.000000106 -0.000000163 -0.000000210 43 1 -0.000000244 -0.000000251 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= -1.68D-11 DEPred=-2.39D-12 R= 7.04D+00 Trust test= 7.04D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00344 0.00399 0.00547 0.00853 Eigenvalues --- 0.01232 0.01468 0.01483 0.01624 0.01735 Eigenvalues --- 0.01757 0.01771 0.01947 0.02008 0.02017 Eigenvalues --- 0.02018 0.02076 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02142 0.02160 0.02166 0.02224 Eigenvalues --- 0.02250 0.02320 0.02372 0.02425 0.02447 Eigenvalues --- 0.02507 0.03683 0.04624 0.04799 0.05492 Eigenvalues --- 0.05760 0.06380 0.06428 0.07255 0.07639 Eigenvalues --- 0.07797 0.08160 0.09462 0.12423 0.12957 Eigenvalues --- 0.15186 0.15386 0.15785 0.15961 0.15984 Eigenvalues --- 0.15994 0.16003 0.16006 0.16027 0.16115 Eigenvalues --- 0.16231 0.17245 0.19040 0.19792 0.22045 Eigenvalues --- 0.22632 0.22787 0.23059 0.23498 0.23762 Eigenvalues --- 0.23961 0.24036 0.24344 0.24668 0.24912 Eigenvalues --- 0.25059 0.25103 0.25269 0.25710 0.25829 Eigenvalues --- 0.26561 0.27916 0.31161 0.32926 0.33516 Eigenvalues --- 0.34408 0.34623 0.35018 0.35087 0.35288 Eigenvalues --- 0.35382 0.35399 0.35478 0.35567 0.35682 Eigenvalues --- 0.35896 0.35969 0.36189 0.36601 0.38725 Eigenvalues --- 0.39020 0.39933 0.40466 0.41310 0.41931 Eigenvalues --- 0.42470 0.42694 0.44100 0.44605 0.44941 Eigenvalues --- 0.45416 0.45875 0.46087 0.46102 0.47999 Eigenvalues --- 0.48301 0.49672 0.50435 0.50612 0.50946 Eigenvalues --- 0.52326 0.52980 0.53459 0.54637 0.55087 Eigenvalues --- 0.58651 0.64537 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.95021886D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.03244877D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 0.00000 0.00000 0.00000 0.00000 -3.12048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D18 3.11961 -0.00000 0.00000 -0.00000 -0.00000 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 0.00000 0.00000 1.79296 D21 -0.32295 0.00000 0.00000 0.00000 0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 0.00000 0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 0.00000 0.00000 -1.31911 D24 2.84816 0.00000 0.00000 0.00000 0.00000 2.84816 D25 0.77350 0.00000 0.00000 0.00000 0.00000 0.77350 D26 0.01024 -0.00000 0.00000 -0.00000 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-3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00006 -0.00006 -3.09284 D80 0.04894 -0.00000 0.00000 -0.00006 -0.00006 0.04888 D81 0.05842 -0.00000 0.00000 -0.00006 -0.00006 0.05836 D82 -3.08305 -0.00000 0.00000 -0.00006 -0.00006 -3.08311 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.456884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177831 5.329229 7.730227 2 9 0 -0.352473 7.442779 1.382457 3 9 0 2.911019 10.177851 4.807653 4 8 0 2.682638 5.922034 5.015285 5 1 0 1.733428 5.730345 4.977672 6 7 0 5.247894 6.055617 1.650986 7 7 0 4.962064 8.134407 2.519942 8 7 0 4.760494 7.181963 3.475028 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062203 9.163214 15.993526 11 6 0 5.250021 7.406135 1.452427 12 6 0 4.932711 5.954866 2.932706 13 6 0 4.388217 7.547654 4.827108 14 6 0 2.872758 7.325375 5.117550 15 6 0 1.983340 8.111508 4.084757 16 6 0 1.174384 7.414389 3.177098 17 6 0 0.426995 8.132312 2.250378 18 6 0 0.410612 9.531573 2.233928 19 6 0 1.240622 10.206249 3.112167 20 6 0 2.017305 9.506969 3.996675 21 6 0 2.518055 7.838147 6.464918 22 6 0 2.178759 7.114525 7.595243 23 6 0 1.753547 5.487968 9.367566 24 6 0 1.629724 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077111 6.424793 12.166345 27 6 0 0.734931 6.895689 13.427230 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769215 9.174219 12.574589 30 6 0 1.110840 8.693121 11.318219 31 6 0 0.224915 8.765770 14.938109 32 1 0 5.475517 7.864056 0.499091 33 1 0 4.818629 5.044454 3.501852 34 1 0 1.149748 6.332845 3.137409 35 1 0 -0.289866 10.037268 1.571075 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607354 4.609551 9.979815 38 1 0 1.197173 5.356368 12.027535 39 1 0 0.589807 6.202768 14.248185 40 1 0 0.648716 10.239223 12.738155 41 1 0 1.258624 9.380723 10.494335 42 1 0 4.640092 8.596542 4.962889 43 1 0 4.957697 6.938591 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775849 5.693711 4.232834 4.850166 7 N 6.539729 5.478734 3.689996 4.039445 4.716359 8 N 5.311261 5.530760 3.764544 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714873 11.618661 11.771201 11.677239 11 C 7.291273 5.603051 4.940737 4.635511 5.253766 12 C 5.567494 5.705290 5.043438 3.066112 3.803644 13 C 4.270283 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807291 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861910 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486375 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932266 4.896267 25 C 4.011060 9.847835 7.101514 6.395432 6.336177 26 C 4.700106 10.925761 8.461620 7.346302 7.251898 27 C 6.082072 12.106126 9.476552 8.689210 8.587784 28 C 6.793522 12.319773 9.329915 9.183300 9.101004 29 C 6.343185 11.380680 8.119107 8.448726 8.396614 30 C 5.032686 10.120475 6.916107 7.062326 7.026250 31 C 8.220539 13.632291 10.575219 10.610828 10.521393 32 H 8.342027 5.909592 5.522138 5.653993 6.213988 33 H 4.993402 6.081455 5.629907 2.760993 3.488116 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135744 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261892 7.710821 5.246466 5.127719 38 H 4.407866 10.957746 8.849331 7.190148 7.080112 39 H 6.765254 12.959647 10.502997 9.471282 9.352724 40 H 7.178132 11.737732 8.247099 9.078418 9.040557 41 H 4.989975 9.453972 5.975297 6.634029 6.632064 42 H 4.939253 6.251109 2.348261 3.314719 4.082156 43 H 3.891805 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416628 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561495 3.364813 2.991389 4.689616 12.128854 16 C 4.557276 3.911113 3.605963 5.629031 12.994166 17 C 5.283276 4.543074 4.602406 6.674795 13.790438 18 C 5.985097 4.769653 5.097300 6.923814 13.772646 19 C 5.951556 4.300278 4.654833 6.200165 12.989022 20 C 5.277385 3.568792 3.633573 5.087783 12.180597 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877553 4.862724 1.345164 8.930296 23 C 8.489892 8.011752 6.828862 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372767 8.383132 2.446081 5.402306 26 C 11.318326 10.538916 9.469933 3.729640 4.841931 27 C 12.639322 11.763163 10.739340 4.874407 3.516101 28 C 13.055316 11.952631 11.044853 5.079393 2.596645 29 C 12.211033 10.943360 10.134171 4.231009 3.518594 30 C 10.840989 9.620487 8.781755 2.843134 4.843089 31 C 14.461081 13.306016 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368193 4.261531 3.724577 5.829720 13.219666 35 H 6.821050 5.666039 6.106058 7.851109 14.450706 36 H 6.326919 4.811956 4.211762 2.560582 9.753043 37 H 9.204022 8.906649 7.672799 3.347844 7.725800 38 H 11.161095 10.596520 9.443274 4.087570 5.639786 39 H 13.431635 12.664894 11.593721 5.836735 3.497938 40 H 12.711424 11.289247 10.585797 4.867911 3.501520 41 H 10.255507 8.880299 8.146675 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004484 43 H 3.991586 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254165 3.831073 2.579234 1.573445 0.000000 16 C 4.425537 4.039178 3.615110 2.580262 1.401510 17 C 4.942231 5.050576 4.761580 3.854034 2.405741 18 C 5.343043 5.807797 5.146053 4.386883 2.813472 19 C 5.164364 5.633648 4.462791 3.871029 2.426005 20 C 4.619216 4.716891 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654542 23 C 8.863076 7.192530 5.639108 4.763542 5.902866 24 C 9.067852 7.623204 5.684940 4.818056 5.814724 25 C 10.432741 9.049769 7.005347 6.189095 7.091686 26 C 11.539682 10.017314 8.129492 7.329455 8.305319 27 C 12.807907 11.342025 9.366624 8.591025 9.503606 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120488 10.984755 8.704387 7.965586 8.641799 30 C 10.776039 9.613614 7.361237 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328667 5.011341 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807306 3.849484 2.806214 2.180823 35 H 6.134109 6.767227 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911295 2.196310 2.686321 37 H 9.685362 7.907567 6.551033 5.711266 6.867078 38 H 11.509128 9.850297 8.175001 7.377836 8.443730 39 H 13.671031 12.122802 10.246624 9.478428 10.434581 40 H 12.512636 11.526281 9.154948 8.456388 9.010532 41 H 10.079005 9.078196 6.728444 5.978270 6.574101 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141023 5.526014 4.324297 23 C 6.509102 7.707571 8.309212 7.852088 6.713300 24 C 6.610696 7.702137 8.074538 7.452027 6.352282 25 C 7.919207 8.922280 9.174648 8.490773 7.467096 26 C 9.044077 10.082890 10.428289 9.813475 8.782214 27 C 10.272651 11.249269 11.504045 10.845093 9.869074 28 C 10.513966 11.390271 11.474955 10.722582 9.826282 29 C 9.569430 10.382293 10.353046 9.530202 8.674621 30 C 8.241180 9.110866 9.149735 8.345400 7.422199 31 C 11.876409 12.705141 12.728595 11.956569 11.112020 32 H 5.086617 5.350378 5.607453 5.499852 5.185701 33 H 4.359195 5.512486 6.416579 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575971 9.255120 8.866910 7.742785 38 H 9.086594 10.192734 10.675474 10.149237 9.077159 39 H 11.152520 12.153065 12.468176 11.851679 10.865033 40 H 9.983477 10.699612 10.530728 9.644226 8.878215 41 H 7.577303 8.379317 8.305191 7.428205 6.543021 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805663 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860394 9.907003 10.068040 11.413891 33 H 4.677298 5.292443 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136326 9.255104 8.987703 10.027562 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972310 6.209212 5.929245 4.636920 3.411843 41 H 4.494654 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896642 6.115272 5.920250 7.114525 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551585 13.803900 14.028652 13.026261 11.695781 33 H 9.538225 10.891133 11.453355 10.759520 9.389146 34 H 9.029697 10.313548 10.694857 9.862991 8.514580 35 H 11.277339 12.308052 12.226392 11.088004 9.938588 36 H 6.273537 7.347523 7.337418 6.239078 4.936965 37 H 2.890878 4.227555 5.280983 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324729 9.475666 9.584971 8.558936 7.270156 43 H 7.702346 8.952918 9.309843 8.492787 7.165691 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084327 5.293166 3.905568 0.000000 35 H 13.437236 6.253930 7.399515 4.271843 0.000000 36 H 8.657387 6.852909 5.460121 4.524653 5.861399 37 H 6.615888 10.744236 7.243302 7.070903 10.186583 38 H 4.587020 12.549811 9.268198 8.943718 11.552475 39 H 2.679201 14.685626 11.606390 11.125637 13.273520 40 H 2.681504 13.369148 11.387848 10.377146 11.208274 41 H 4.603677 10.953875 8.965026 7.964031 9.080388 42 H 10.909969 4.599996 3.844975 4.543039 6.155045 43 H 10.686281 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217914 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559978 6.341974 4.964681 4.310061 0.000000 41 H 4.127667 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089650 8.500685 10.409211 8.892932 43 H 3.312478 6.035286 7.669800 9.776342 9.020967 41 42 43 41 H 0.000000 42 H 6.530403 0.000000 43 H 6.653077 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595801547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000053 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2517. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2505 1691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2517. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2609 1226. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000201 -0.000000091 -0.000000185 2 9 -0.000000666 0.000000798 0.000000302 3 9 0.000000148 0.000000088 0.000000148 4 8 -0.000000486 0.000000065 -0.000000195 5 1 -0.000000415 0.000000232 -0.000000093 6 7 -0.000000795 0.000000028 -0.000000441 7 7 -0.000000433 -0.000000051 -0.000000326 8 7 -0.000000479 -0.000000070 -0.000000262 9 7 0.000000258 -0.000000152 0.000000028 10 7 0.000001268 -0.000000452 0.000000434 11 6 -0.000000674 0.000000131 -0.000000461 12 6 -0.000000689 -0.000000050 -0.000000502 13 6 -0.000000257 -0.000000145 -0.000000247 14 6 -0.000000197 0.000000060 -0.000000082 15 6 -0.000000246 0.000000325 0.000000101 16 6 -0.000000500 0.000000472 0.000000050 17 6 -0.000000509 0.000000522 0.000000194 18 6 -0.000000270 0.000000646 0.000000358 19 6 -0.000000018 0.000000414 0.000000419 20 6 -0.000000255 0.000000261 0.000000106 21 6 -0.000000039 -0.000000045 -0.000000027 22 6 0.000000018 0.000000025 -0.000000073 23 6 0.000000024 -0.000000130 -0.000000098 24 6 0.000000188 -0.000000179 0.000000005 25 6 0.000000463 -0.000000243 0.000000114 26 6 0.000000480 -0.000000306 0.000000004 27 6 0.000000688 -0.000000331 0.000000147 28 6 0.000000879 -0.000000344 0.000000258 29 6 0.000000855 -0.000000287 0.000000302 30 6 0.000000664 -0.000000235 0.000000226 31 6 0.000001124 -0.000000452 0.000000251 32 1 -0.000000720 0.000000105 -0.000000379 33 1 -0.000000738 -0.000000030 -0.000000519 34 1 -0.000000609 0.000000452 0.000000034 35 1 -0.000000343 0.000000755 0.000000487 36 1 0.000000146 -0.000000022 0.000000044 37 1 -0.000000019 -0.000000184 -0.000000179 38 1 0.000000330 -0.000000291 -0.000000069 39 1 0.000000695 -0.000000401 0.000000065 40 1 0.000001030 -0.000000306 0.000000394 41 1 0.000000648 -0.000000183 0.000000251 42 1 -0.000000088 -0.000000165 -0.000000207 43 1 -0.000000258 -0.000000232 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000400 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 0.000000023 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= 3.00D-11 DEPred=-5.46D-12 R=-5.50D+00 Trust test=-5.50D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00338 0.00399 0.00555 0.00845 Eigenvalues --- 0.01229 0.01467 0.01483 0.01625 0.01735 Eigenvalues --- 0.01757 0.01774 0.01947 0.02007 0.02016 Eigenvalues --- 0.02018 0.02071 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02145 0.02159 0.02166 0.02230 Eigenvalues --- 0.02258 0.02321 0.02374 0.02425 0.02447 Eigenvalues --- 0.02508 0.03693 0.04624 0.04802 0.05491 Eigenvalues --- 0.05759 0.06341 0.06423 0.07245 0.07630 Eigenvalues --- 0.07794 0.08159 0.09459 0.12412 0.12953 Eigenvalues --- 0.15198 0.15352 0.15786 0.15961 0.15984 Eigenvalues --- 0.15993 0.16003 0.16006 0.16028 0.16112 Eigenvalues --- 0.16231 0.17270 0.19054 0.19751 0.22045 Eigenvalues --- 0.22619 0.22791 0.23059 0.23491 0.23762 Eigenvalues --- 0.23965 0.24039 0.24351 0.24672 0.24914 Eigenvalues --- 0.25061 0.25097 0.25276 0.25734 0.25850 Eigenvalues --- 0.26550 0.27905 0.31141 0.32937 0.33515 Eigenvalues --- 0.34408 0.34619 0.35017 0.35084 0.35287 Eigenvalues --- 0.35382 0.35399 0.35477 0.35567 0.35682 Eigenvalues --- 0.35895 0.35973 0.36177 0.36597 0.38709 Eigenvalues --- 0.39014 0.39918 0.40475 0.41307 0.41932 Eigenvalues --- 0.42467 0.42745 0.44092 0.44620 0.44939 Eigenvalues --- 0.45431 0.45882 0.46088 0.46103 0.47991 Eigenvalues --- 0.48294 0.49644 0.50436 0.50617 0.50936 Eigenvalues --- 0.52327 0.52990 0.53473 0.54608 0.55106 Eigenvalues --- 0.58642 0.64520 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.98722849D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.08012317D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81330 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 0.12300 0.00000 0.00000 0.00001 0.00001 0.12301 D46 -3.01584 0.00000 0.00000 0.00000 0.00000 -3.01583 D47 -1.91342 0.00000 0.00000 0.00001 0.00001 -1.91341 D48 1.23093 0.00000 0.00000 0.00000 0.00000 1.23093 D49 2.26341 0.00000 0.00000 0.00001 0.00001 2.26342 D50 -0.87543 0.00000 0.00000 0.00000 0.00000 -0.87542 D51 -3.11039 0.00000 0.00000 0.00000 0.00000 -3.11039 D52 -0.02581 0.00000 0.00000 0.00000 0.00000 -0.02581 D53 -0.01978 0.00000 0.00000 0.00000 0.00000 -0.01978 D54 3.06479 0.00000 0.00000 0.00000 0.00000 3.06479 D55 0.05325 0.00000 0.00000 0.00000 0.00000 0.05325 D56 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13074 D57 -3.03652 0.00000 0.00000 0.00000 0.00000 -3.03652 D58 0.06269 -0.00000 0.00000 -0.00000 -0.00000 0.06268 D59 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13861 D60 -0.05093 0.00000 0.00000 0.00000 0.00000 -0.05093 D61 0.05791 0.00000 0.00000 -0.00000 -0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 -0.00000 -0.00000 -3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00001 -0.00001 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D79 -3.09284 0.00000 0.00000 0.00007 0.00007 -3.09277 D80 0.04888 0.00000 0.00000 0.00007 0.00007 0.04895 D81 0.05836 0.00000 0.00000 0.00007 0.00007 0.05843 D82 -3.08311 0.00000 0.00000 0.00007 0.00007 -3.08303 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.503211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177807 5.329230 7.730222 2 9 0 -0.352464 7.442815 1.382440 3 9 0 2.911038 10.177850 4.807656 4 8 0 2.682616 5.922036 5.015280 5 1 0 1.733404 5.730356 4.977666 6 7 0 5.247892 6.055594 1.650997 7 7 0 4.962073 8.134387 2.519949 8 7 0 4.760491 7.181945 3.475035 9 7 0 1.860815 7.715372 8.756004 10 7 0 -0.062191 9.163205 15.993533 11 6 0 5.250030 7.406112 1.452436 12 6 0 4.932701 5.954846 2.932714 13 6 0 4.388211 7.547640 4.827113 14 6 0 2.872748 7.325375 5.117548 15 6 0 1.983342 8.111518 4.084753 16 6 0 1.174383 7.414408 3.177089 17 6 0 0.427006 8.132340 2.250366 18 6 0 0.410638 9.531601 2.233918 19 6 0 1.240649 10.206267 3.112162 20 6 0 2.017320 9.506978 3.996673 21 6 0 2.518045 7.838148 6.464915 22 6 0 2.178745 7.114527 7.595240 23 6 0 1.753530 5.487970 9.367562 24 6 0 1.629716 6.834937 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077193 6.424797 12.166364 27 6 0 0.735017 6.895692 13.427250 28 6 0 0.578269 8.275883 13.638744 29 6 0 0.769138 9.174211 12.574575 30 6 0 1.110761 8.693115 11.318203 31 6 0 0.224925 8.765764 14.938114 32 1 0 5.475535 7.864031 0.499101 33 1 0 4.818609 5.044435 3.501861 34 1 0 1.149737 6.332865 3.137398 35 1 0 -0.289833 10.037304 1.571061 36 1 0 2.519133 8.914713 6.591568 37 1 0 1.607327 4.609554 9.979810 38 1 0 1.197324 5.356378 12.027567 39 1 0 0.589959 6.202774 14.248220 40 1 0 0.648578 10.239210 12.738128 41 1 0 1.258482 9.380714 10.494305 42 1 0 4.640095 8.596525 4.962895 43 1 0 4.957682 6.938571 5.532863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152891 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816906 4.495444 4.603904 0.969103 0.000000 6 N 6.849088 5.775854 5.693714 4.232834 4.850169 7 N 6.539724 5.478733 3.689999 4.039444 4.716360 8 N 5.311255 5.530761 3.764546 2.877029 3.678080 9 N 2.616560 7.703398 4.770348 4.228998 4.269937 10 N 9.380793 14.714892 11.618667 11.771201 11.677240 11 C 7.291268 5.603052 4.940741 4.635511 5.253767 12 C 5.567487 5.705294 5.043441 3.066112 3.803647 13 C 4.270277 5.860952 3.016692 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590031 3.633958 2.377591 2.479657 2.555327 16 C 5.107430 2.356445 3.648470 2.807292 2.527967 17 C 6.399339 1.355107 4.110263 4.197377 3.861912 18 C 7.140880 2.381253 3.646062 5.091839 4.871071 19 C 6.781610 3.628583 2.380274 4.904668 4.874084 20 C 5.605241 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850442 2.893987 2.408321 2.696361 22 C 1.790393 6.716672 4.206047 2.886540 2.994320 23 C 1.698850 8.486389 6.642857 4.471461 4.396628 24 C 2.575517 8.617280 6.099991 4.932266 4.896270 25 C 4.011059 9.847851 7.101516 6.395432 6.336180 26 C 4.700104 10.925809 8.461618 7.346302 7.251913 27 C 6.082070 12.106172 9.476552 8.689211 8.587797 28 C 6.793521 12.319791 9.329919 9.183300 9.101006 29 C 6.343184 11.380668 8.119116 8.448726 8.396605 30 C 5.032686 10.120458 6.916116 7.062326 7.026239 31 C 8.220537 13.632310 10.575224 10.610828 10.521394 32 H 8.342022 5.909593 5.522142 5.653992 6.213989 33 H 4.993393 6.081461 5.629909 2.760994 3.488120 34 H 4.812301 2.562904 4.547071 2.458646 2.022442 35 H 8.135752 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429821 9.261907 7.710821 5.246466 5.127722 38 H 4.407864 10.957819 8.849323 7.190148 7.080137 39 H 6.765253 12.959713 10.502994 9.471283 9.352743 40 H 7.178131 11.737698 8.247113 9.078418 9.040541 41 H 4.989974 9.453924 5.975311 6.634028 6.632041 42 H 4.939248 6.251108 2.348261 3.314719 4.082156 43 H 3.891795 6.758544 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606492 14.416628 13.560843 7.627320 0.000000 11 C 1.365038 1.323967 2.093037 8.057575 15.580455 12 C 1.323743 2.218476 1.352605 6.815177 14.346690 13 C 3.612889 2.448795 1.449290 4.674617 12.128687 14 C 4.389832 3.430350 2.506391 3.796639 11.413963 15 C 4.561499 3.364814 2.991390 4.689620 12.128862 16 C 4.557280 3.911112 3.605964 5.629038 12.994178 17 C 5.283280 4.543073 4.602407 6.674803 13.790455 18 C 5.985102 4.769653 5.097301 6.923822 13.772665 19 C 5.951561 4.300279 4.654835 6.200171 12.989038 20 C 5.277390 3.568794 3.633575 5.087787 12.180607 21 C 5.814067 4.650139 3.794542 2.386653 9.960319 22 C 6.773111 5.877552 4.862721 1.345164 8.930297 23 C 8.489885 8.011746 6.828854 2.312322 7.791514 24 C 8.901525 8.063341 7.018158 1.345298 6.878061 25 C 10.325222 9.372763 8.383126 2.446082 5.402305 26 C 11.318304 10.538895 9.469909 3.729638 4.841931 27 C 12.639302 11.763145 10.739319 4.874406 3.516101 28 C 13.055311 11.952630 11.044848 5.079394 2.596645 29 C 12.211043 10.943374 10.134182 4.231011 3.518594 30 C 10.840999 9.620502 8.781769 2.843137 4.843089 31 C 14.461076 13.306015 12.429080 6.480582 1.163746 32 H 2.156184 2.102514 3.135716 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594578 14.029553 34 H 4.368196 4.261529 3.724578 5.829725 13.219675 35 H 6.821055 5.666039 6.106059 7.851118 14.450729 36 H 6.326921 4.811959 4.211763 2.560583 9.753047 37 H 9.204014 8.906643 7.672792 3.347844 7.725795 38 H 11.161058 10.596484 9.443234 4.087566 5.639787 39 H 13.431606 12.664867 11.593689 5.836734 3.497938 40 H 12.711444 11.289274 10.585821 4.867914 3.501520 41 H 10.255531 8.880331 8.146706 2.481504 5.659770 42 H 4.218343 2.507036 2.056517 4.784192 12.004482 43 H 3.991586 3.241550 2.081531 4.536809 11.814133 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831076 2.579234 1.573445 0.000000 16 C 4.425538 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050581 4.761580 3.854034 2.405741 18 C 5.343046 5.807801 5.146052 4.386883 2.813472 19 C 5.164368 5.633652 4.462791 3.871029 2.426005 20 C 4.619220 4.716895 3.185869 2.597597 1.398650 21 C 5.724976 4.674808 2.502860 1.484638 2.454753 22 C 6.873999 5.537895 3.568172 2.581677 3.654544 23 C 8.863069 7.192522 5.639101 4.763541 5.902871 24 C 9.067847 7.623197 5.684933 4.818056 5.814729 25 C 10.432737 9.049761 7.005340 6.189095 7.091692 26 C 11.539662 10.017289 8.129466 7.329452 8.305334 27 C 12.807890 11.342003 9.366601 8.591023 9.503621 28 C 13.080059 11.788442 9.627607 8.875747 9.658157 29 C 12.120500 10.984764 8.704400 7.965590 8.641799 30 C 10.776052 9.613624 7.361253 6.589647 7.309067 31 C 14.455582 13.198259 11.002232 10.272741 11.014333 32 H 1.081384 3.140403 4.473709 5.328668 5.011343 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767231 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911296 2.196310 2.686320 37 H 9.685356 7.907558 6.551026 5.711266 6.867084 38 H 11.509093 9.850256 8.174957 7.377829 8.443750 39 H 13.671004 12.122770 10.246591 9.478424 10.434600 40 H 12.512659 11.526301 9.154974 8.456395 9.010525 41 H 10.079033 9.078222 6.728479 5.978277 6.574089 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713960 5.020985 4.298917 3.021248 22 C 4.540785 5.715961 6.141028 5.526018 4.324299 23 C 6.509112 7.707583 8.309223 7.852096 6.713305 24 C 6.610705 7.702149 8.074549 7.452036 6.352287 25 C 7.919218 8.922294 9.174663 8.490784 7.467103 26 C 9.044106 10.082929 10.428327 9.813502 8.782228 27 C 10.272678 11.249307 11.504083 10.845120 9.869088 28 C 10.513977 11.390287 11.474972 10.722596 9.826291 29 C 9.569424 10.382285 10.353040 9.530200 8.674623 30 C 8.241170 9.110854 9.149725 8.345395 7.422198 31 C 11.876420 12.705157 12.728613 11.956584 11.112030 32 H 5.086618 5.350379 5.607456 5.499856 5.185705 33 H 4.359200 5.512492 6.416584 6.292708 5.292102 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.371002 8.575983 9.255131 8.866919 7.742789 38 H 9.086638 10.192792 10.675529 10.149273 9.077176 39 H 11.152558 12.153118 12.468227 11.851715 10.865051 40 H 9.983459 10.699586 10.530705 9.644214 8.878212 41 H 7.577275 8.379279 8.305155 7.428182 6.543011 42 H 4.074022 5.032236 5.119569 4.191982 2.939635 43 H 4.482124 5.720742 6.187281 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048151 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182462 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658706 7.860393 9.906997 10.068037 11.413889 33 H 4.677298 5.292440 6.633090 7.236818 8.683977 34 H 3.900066 4.641359 6.316119 6.645588 8.018849 35 H 6.055598 7.136332 9.255117 8.987716 10.027579 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858777 3.505365 1.080665 2.237683 2.944951 38 H 6.232702 4.868244 2.720718 2.752448 2.169527 39 H 8.183629 6.900556 5.068103 4.663199 3.411362 40 H 6.972317 6.209215 5.929243 4.636920 3.411843 41 H 4.494663 3.793029 4.082656 2.679157 2.152291 42 H 2.708190 3.896640 6.115264 5.920243 7.114519 43 H 2.762207 3.465090 5.203436 5.370434 6.685013 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551567 13.803885 14.028651 13.026274 11.695795 33 H 9.538197 10.891108 11.453346 10.759526 9.389154 34 H 9.029726 10.313575 10.694866 9.862982 8.514569 35 H 11.277385 12.308097 12.226413 11.087996 9.938575 36 H 6.273534 7.347521 7.337421 6.239086 4.936973 37 H 2.890877 4.227552 5.280978 5.317092 4.325893 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324700 9.475641 9.584967 8.558954 7.270177 43 H 7.702305 8.952881 9.309831 8.492802 7.165709 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873931 4.171120 0.000000 34 H 12.084336 5.293166 3.905573 0.000000 35 H 13.437258 6.253933 7.399520 4.271843 0.000000 36 H 8.657391 6.852912 5.460122 4.524652 5.861398 37 H 6.615882 10.744231 7.243292 7.070912 10.186596 38 H 4.587020 12.549779 9.268154 8.943763 11.552541 39 H 2.679201 14.685602 11.606354 11.125675 13.273583 40 H 2.681504 13.369173 11.387865 10.377125 11.208245 41 H 4.603677 10.953902 8.965049 7.964000 9.080345 42 H 10.909966 4.599997 3.844975 4.543038 6.155044 43 H 10.686270 5.144260 2.780658 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630159 2.217918 0.000000 39 H 8.348691 4.668267 2.452871 0.000000 40 H 6.559990 6.341967 4.964682 4.310061 0.000000 41 H 4.127682 4.811483 4.306961 4.963678 2.478657 42 H 2.693009 7.089644 8.500636 10.409173 8.892967 43 H 3.312478 6.035274 7.669733 9.776290 9.021000 41 42 43 41 H 0.000000 42 H 6.530448 0.000000 43 H 6.653123 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593129965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000065 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1950. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2541 1390. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3430. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2541 1390. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 -0.000000065 -0.000000195 2 9 -0.000000674 0.000000780 0.000000279 3 9 0.000000115 0.000000122 0.000000189 4 8 -0.000000448 0.000000127 -0.000000210 5 1 -0.000000475 0.000000201 -0.000000106 6 7 -0.000000828 0.000000056 -0.000000529 7 7 -0.000000473 0.000000016 -0.000000244 8 7 -0.000000454 0.000000002 -0.000000380 9 7 0.000000218 -0.000000084 0.000000026 10 7 0.000001284 -0.000000470 0.000000384 11 6 -0.000000664 -0.000000016 -0.000000335 12 6 -0.000000678 -0.000000013 -0.000000464 13 6 -0.000000256 -0.000000116 -0.000000305 14 6 -0.000000217 0.000000062 -0.000000141 15 6 -0.000000299 0.000000176 0.000000052 16 6 -0.000000428 0.000000439 0.000000154 17 6 -0.000000452 0.000000673 0.000000278 18 6 -0.000000322 0.000000629 0.000000400 19 6 -0.000000189 0.000000450 0.000000235 20 6 -0.000000072 0.000000193 0.000000136 21 6 -0.000000026 0.000000037 -0.000000027 22 6 0.000000002 -0.000000109 0.000000002 23 6 0.000000009 -0.000000169 -0.000000138 24 6 0.000000293 -0.000000175 -0.000000010 25 6 0.000000444 -0.000000227 0.000000075 26 6 0.000000463 -0.000000307 0.000000057 27 6 0.000000661 -0.000000368 0.000000107 28 6 0.000000881 -0.000000353 0.000000276 29 6 0.000000898 -0.000000290 0.000000304 30 6 0.000000670 -0.000000212 0.000000206 31 6 0.000001102 -0.000000418 0.000000323 32 1 -0.000000728 0.000000103 -0.000000353 33 1 -0.000000731 -0.000000084 -0.000000525 34 1 -0.000000607 0.000000450 0.000000017 35 1 -0.000000284 0.000000750 0.000000514 36 1 0.000000133 -0.000000019 0.000000079 37 1 -0.000000026 -0.000000181 -0.000000189 38 1 0.000000298 -0.000000299 -0.000000070 39 1 0.000000682 -0.000000406 0.000000063 40 1 0.000001043 -0.000000280 0.000000400 41 1 0.000000669 -0.000000182 0.000000260 42 1 -0.000000104 -0.000000169 -0.000000207 43 1 -0.000000244 -0.000000254 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000400 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 0.000000024 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 1.77D-11 DEPred=-8.50D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00346 0.00400 0.00534 0.00852 Eigenvalues --- 0.01235 0.01467 0.01483 0.01624 0.01735 Eigenvalues --- 0.01758 0.01774 0.01947 0.02010 0.02018 Eigenvalues --- 0.02018 0.02076 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02160 0.02167 0.02224 Eigenvalues --- 0.02248 0.02320 0.02374 0.02425 0.02448 Eigenvalues --- 0.02509 0.03683 0.04628 0.04806 0.05488 Eigenvalues --- 0.05762 0.06376 0.06433 0.07250 0.07635 Eigenvalues --- 0.07802 0.08160 0.09467 0.12417 0.12949 Eigenvalues --- 0.15136 0.15399 0.15787 0.15959 0.15984 Eigenvalues --- 0.15994 0.16003 0.16006 0.16029 0.16112 Eigenvalues --- 0.16232 0.17240 0.19051 0.19801 0.22046 Eigenvalues --- 0.22640 0.22784 0.23062 0.23457 0.23762 Eigenvalues --- 0.23967 0.24035 0.24346 0.24658 0.24912 Eigenvalues --- 0.25062 0.25105 0.25281 0.25712 0.25833 Eigenvalues --- 0.26550 0.27913 0.31151 0.32931 0.33513 Eigenvalues --- 0.34412 0.34620 0.35019 0.35089 0.35288 Eigenvalues --- 0.35383 0.35399 0.35475 0.35568 0.35685 Eigenvalues --- 0.35898 0.35967 0.36190 0.36592 0.38735 Eigenvalues --- 0.39037 0.39903 0.40452 0.41302 0.41933 Eigenvalues --- 0.42462 0.42633 0.44099 0.44625 0.44940 Eigenvalues --- 0.45419 0.45877 0.46087 0.46102 0.48003 Eigenvalues --- 0.48303 0.49654 0.50433 0.50610 0.50940 Eigenvalues --- 0.52333 0.52991 0.53427 0.54579 0.55113 Eigenvalues --- 0.58661 0.64549 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.15164899D-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: 0.42761 0.57239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 -0.00000 0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 -0.00000 0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 -0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 -0.00000 0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 0.00000 2.50151 R9 2.57722 -0.00000 -0.00000 0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 0.00000 2.50193 R11 2.55605 0.00000 -0.00000 0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 -0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 -0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R18 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 0.00000 0.00000 -0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 -0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 -0.00000 0.00000 -0.00000 2.64847 R24 2.64307 0.00000 -0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 -0.00000 0.00000 0.00000 2.64458 R28 2.61535 -0.00000 -0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 -0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 -0.00000 0.00000 2.58733 R31 2.61602 0.00000 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-0.00346 D95 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 -0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.042963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177821 5.329229 7.730225 2 9 0 -0.352471 7.442795 1.382453 3 9 0 2.911029 10.177850 4.807654 4 8 0 2.682630 5.922035 5.015283 5 1 0 1.733419 5.730349 4.977670 6 7 0 5.247893 6.055607 1.650990 7 7 0 4.962067 8.134399 2.519944 8 7 0 4.760493 7.181955 3.475030 9 7 0 1.860821 7.715370 8.756005 10 7 0 -0.062199 9.163211 15.993528 11 6 0 5.250024 7.406125 1.452430 12 6 0 4.932708 5.954857 2.932709 13 6 0 4.388215 7.547647 4.827110 14 6 0 2.872755 7.325374 5.117549 15 6 0 1.983342 8.111512 4.084756 16 6 0 1.174383 7.414397 3.177096 17 6 0 0.426999 8.132324 2.250375 18 6 0 0.410622 9.531586 2.233926 19 6 0 1.240634 10.206257 3.112166 20 6 0 2.017312 9.506973 3.996675 21 6 0 2.518052 7.838147 6.464917 22 6 0 2.178754 7.114526 7.595242 23 6 0 1.753540 5.487969 9.367564 24 6 0 1.629721 6.834936 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077145 6.424795 12.166353 27 6 0 0.734967 6.895691 13.427238 28 6 0 0.578265 8.275886 13.638741 29 6 0 0.769182 9.174216 12.574582 30 6 0 1.110806 8.693119 11.318212 31 6 0 0.224918 8.765768 14.938110 32 1 0 5.475522 7.864046 0.499093 33 1 0 4.818623 5.044446 3.501855 34 1 0 1.149742 6.332854 3.137405 35 1 0 -0.289853 10.037284 1.571072 36 1 0 2.519137 8.914713 6.591569 37 1 0 1.607343 4.609552 9.979813 38 1 0 1.197237 5.356372 12.027548 39 1 0 0.589871 6.202771 14.248199 40 1 0 0.648656 10.239218 12.738143 41 1 0 1.258564 9.380719 10.494322 42 1 0 4.640094 8.596534 4.962891 43 1 0 4.957692 6.938582 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152884 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849092 5.775854 5.693712 4.232834 4.850168 7 N 6.539727 5.478733 3.689996 4.039444 4.716359 8 N 5.311259 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703391 4.770347 4.228998 4.269936 10 N 9.380794 14.714878 11.618664 11.771201 11.677239 11 C 7.291271 5.603052 4.940738 4.635511 5.253766 12 C 5.567492 5.705294 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107426 2.356445 3.648470 2.807292 2.527965 17 C 6.399334 1.355107 4.110263 4.197376 3.861911 18 C 7.140875 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486379 6.642857 4.471462 4.396626 24 C 2.575517 8.617270 6.099991 4.932266 4.896268 25 C 4.011059 9.847839 7.101515 6.395432 6.336178 26 C 4.700105 10.925779 8.461619 7.346302 7.251904 27 C 6.082071 12.106143 9.476552 8.689211 8.587789 28 C 6.793521 12.319778 9.329917 9.183300 9.101004 29 C 6.343185 11.380672 8.119111 8.448726 8.396609 30 C 5.032686 10.120465 6.916111 7.062326 7.026245 31 C 8.220538 13.632296 10.575221 10.610828 10.521393 32 H 8.342025 5.909593 5.522139 5.653992 6.213988 33 H 4.993400 6.081461 5.629909 2.760995 3.488120 34 H 4.812296 2.562904 4.547071 2.458646 2.022440 35 H 8.135746 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261897 7.710821 5.246466 5.127720 38 H 4.407865 10.957775 8.849328 7.190148 7.080122 39 H 6.765254 12.959672 10.502995 9.471283 9.352732 40 H 7.178132 11.737714 8.247105 9.078418 9.040549 41 H 4.989974 9.453949 5.975303 6.634028 6.632053 42 H 4.939252 6.251109 2.348261 3.314719 4.082156 43 H 3.891802 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346694 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430349 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689616 12.128856 16 C 4.557279 3.911112 3.605964 5.629033 12.994169 17 C 5.283279 4.543073 4.602407 6.674797 13.790442 18 C 5.985101 4.769652 5.097301 6.923816 13.772651 19 C 5.951559 4.300278 4.654834 6.200166 12.989026 20 C 5.277388 3.568792 3.633574 5.087784 12.180600 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489890 8.011750 6.828859 2.312322 7.791516 24 C 8.901530 8.063344 7.018162 1.345298 6.878061 25 C 10.325227 9.372766 8.383130 2.446082 5.402306 26 C 11.318317 10.538908 9.469923 3.729639 4.841931 27 C 12.639314 11.763156 10.739332 4.874407 3.516101 28 C 13.055315 11.952631 11.044852 5.079394 2.596644 29 C 12.211038 10.943366 10.134176 4.231010 3.518594 30 C 10.840994 9.620494 8.781762 2.843136 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029559 34 H 4.368196 4.261530 3.724578 5.829720 13.219668 35 H 6.821054 5.666039 6.106059 7.851111 14.450712 36 H 6.326920 4.811957 4.211762 2.560583 9.753045 37 H 9.204019 8.906647 7.672797 3.347844 7.725798 38 H 11.161080 10.596505 9.443258 4.087568 5.639787 39 H 13.431624 12.664883 11.593708 5.836735 3.497938 40 H 12.711433 11.289259 10.585807 4.867912 3.501520 41 H 10.255518 8.880313 8.146689 2.481501 5.659770 42 H 4.218343 2.507036 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814140 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639106 4.763542 5.902868 24 C 9.067850 7.623202 5.684937 4.818056 5.814726 25 C 10.432740 9.049767 7.005345 6.189095 7.091687 26 C 11.539674 10.017305 8.129482 7.329454 8.305325 27 C 12.807901 11.342017 9.366615 8.591024 9.503611 28 C 13.080061 11.788447 9.627611 8.875746 9.658151 29 C 12.120494 10.984760 8.704393 7.965587 8.641798 30 C 10.776045 9.613619 7.361245 6.589644 7.309067 31 C 14.455584 13.198264 11.002236 10.272741 11.014327 32 H 1.081384 3.140403 4.473709 5.328667 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767231 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685360 7.907564 6.551031 5.711267 6.867080 38 H 11.509114 9.850281 8.174983 7.377833 8.443738 39 H 13.671021 12.122789 10.246611 9.478427 10.434588 40 H 12.512646 11.526291 9.154960 8.456391 9.010528 41 H 10.079017 9.078208 6.728459 5.978273 6.574095 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540782 5.715957 6.141024 5.526015 4.324297 23 C 6.509105 7.707575 8.309215 7.852090 6.713302 24 C 6.610699 7.702140 8.074541 7.452030 6.352284 25 C 7.919210 8.922284 9.174652 8.490777 7.467098 26 C 9.044088 10.082905 10.428303 9.813485 8.782219 27 C 10.272661 11.249283 11.504059 10.845103 9.869079 28 C 10.513969 11.390275 11.474959 10.722586 9.826285 29 C 9.569426 10.382287 10.353041 9.530199 8.674621 30 C 8.241174 9.110859 9.149729 8.345396 7.422197 31 C 11.876412 12.705145 12.728600 11.956573 11.112023 32 H 5.086617 5.350379 5.607454 5.499853 5.185702 33 H 4.359200 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370995 8.575974 9.255123 8.866913 7.742786 38 H 9.086611 10.192757 10.675496 10.149251 9.077166 39 H 11.152535 12.153085 12.468195 11.851693 10.865039 40 H 9.983467 10.699598 10.530715 9.644218 8.878212 41 H 7.577289 8.379299 8.305173 7.428193 6.543015 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633097 7.236825 8.683984 34 H 3.900065 4.641355 6.316112 6.645582 8.018842 35 H 6.055597 7.136327 9.255108 8.987706 10.027567 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232707 4.868246 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972313 6.209213 5.929244 4.636920 3.411843 41 H 4.494658 3.793026 4.082658 2.679157 2.152291 42 H 2.708190 3.896642 6.115269 5.920247 7.114523 43 H 2.762208 3.465095 5.203445 5.370443 6.685022 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551578 13.803894 14.028652 13.026267 11.695787 33 H 9.538215 10.891124 11.453353 10.759524 9.389151 34 H 9.029708 10.313558 10.694859 9.862985 8.514574 35 H 11.277355 12.308068 12.226397 11.087997 9.938580 36 H 6.273536 7.347522 7.337419 6.239081 4.936968 37 H 2.890878 4.227553 5.280981 5.317095 4.325896 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324718 9.475656 9.584970 8.558944 7.270166 43 H 7.702330 8.952904 9.309840 8.492795 7.165700 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873938 4.171120 0.000000 34 H 12.084329 5.293166 3.905573 0.000000 35 H 13.437241 6.253931 7.399520 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615885 10.744235 7.243299 7.070905 10.186586 38 H 4.587020 12.549798 9.268181 8.943736 11.552501 39 H 2.679201 14.685617 11.606376 11.125651 13.273544 40 H 2.681504 13.369159 11.387857 10.377135 11.208258 41 H 4.603677 10.953887 8.965036 7.964016 9.080367 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686278 5.144260 2.780658 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630164 2.217915 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559983 6.341971 4.964681 4.310061 0.000000 41 H 4.127673 4.811486 4.306961 4.963678 2.478656 42 H 2.693008 7.089648 8.500665 10.409196 8.892948 43 H 3.312478 6.035282 7.669773 9.776321 9.020982 41 42 43 41 H 0.000000 42 H 6.530423 0.000000 43 H 6.653098 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594647641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1936 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3213 1096. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000199 -0.000000074 -0.000000177 2 9 -0.000000670 0.000000787 0.000000288 3 9 0.000000098 0.000000089 0.000000140 4 8 -0.000000435 0.000000091 -0.000000201 5 1 -0.000000475 0.000000216 -0.000000104 6 7 -0.000000821 0.000000039 -0.000000493 7 7 -0.000000446 0.000000009 -0.000000282 8 7 -0.000000462 -0.000000051 -0.000000347 9 7 0.000000229 -0.000000123 0.000000067 10 7 0.000001284 -0.000000474 0.000000377 11 6 -0.000000671 0.000000048 -0.000000377 12 6 -0.000000682 -0.000000029 -0.000000465 13 6 -0.000000252 -0.000000119 -0.000000268 14 6 -0.000000243 0.000000054 -0.000000114 15 6 -0.000000260 0.000000239 0.000000072 16 6 -0.000000471 0.000000439 0.000000094 17 6 -0.000000482 0.000000617 0.000000254 18 6 -0.000000307 0.000000603 0.000000366 19 6 -0.000000117 0.000000457 0.000000320 20 6 -0.000000099 0.000000256 0.000000168 21 6 -0.000000020 -0.000000010 -0.000000021 22 6 0.000000016 -0.000000065 -0.000000030 23 6 0.000000017 -0.000000138 -0.000000130 24 6 0.000000244 -0.000000170 -0.000000010 25 6 0.000000460 -0.000000237 0.000000080 26 6 0.000000477 -0.000000293 0.000000014 27 6 0.000000690 -0.000000400 0.000000098 28 6 0.000000891 -0.000000364 0.000000224 29 6 0.000000881 -0.000000265 0.000000261 30 6 0.000000667 -0.000000244 0.000000203 31 6 0.000001079 -0.000000384 0.000000412 32 1 -0.000000723 0.000000104 -0.000000369 33 1 -0.000000734 -0.000000063 -0.000000525 34 1 -0.000000609 0.000000444 0.000000016 35 1 -0.000000312 0.000000763 0.000000495 36 1 0.000000134 -0.000000012 0.000000069 37 1 -0.000000021 -0.000000173 -0.000000190 38 1 0.000000316 -0.000000294 -0.000000068 39 1 0.000000688 -0.000000408 0.000000081 40 1 0.000001030 -0.000000280 0.000000406 41 1 0.000000655 -0.000000181 0.000000260 42 1 -0.000000101 -0.000000155 -0.000000209 43 1 -0.000000246 -0.000000248 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000399 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 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -2.82D-11 DEPred=-1.04D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00346 0.00401 0.00546 0.00842 Eigenvalues --- 0.01231 0.01467 0.01484 0.01624 0.01735 Eigenvalues --- 0.01757 0.01775 0.01948 0.02008 0.02016 Eigenvalues --- 0.02018 0.02070 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02142 0.02160 0.02166 0.02230 Eigenvalues --- 0.02256 0.02321 0.02377 0.02426 0.02448 Eigenvalues --- 0.02509 0.03695 0.04628 0.04807 0.05487 Eigenvalues --- 0.05762 0.06327 0.06424 0.07240 0.07627 Eigenvalues --- 0.07798 0.08160 0.09462 0.12415 0.12951 Eigenvalues --- 0.15165 0.15340 0.15789 0.15958 0.15984 Eigenvalues --- 0.15994 0.16003 0.16007 0.16030 0.16108 Eigenvalues --- 0.16230 0.17275 0.19069 0.19737 0.22045 Eigenvalues --- 0.22622 0.22793 0.23063 0.23453 0.23763 Eigenvalues --- 0.23973 0.24040 0.24361 0.24660 0.24914 Eigenvalues --- 0.25065 0.25101 0.25288 0.25732 0.25851 Eigenvalues --- 0.26535 0.27898 0.31128 0.32934 0.33508 Eigenvalues --- 0.34413 0.34617 0.35018 0.35082 0.35287 Eigenvalues --- 0.35382 0.35399 0.35475 0.35568 0.35685 Eigenvalues --- 0.35900 0.35971 0.36184 0.36594 0.38717 Eigenvalues --- 0.39022 0.39894 0.40426 0.41313 0.41935 Eigenvalues --- 0.42468 0.42705 0.44091 0.44652 0.44944 Eigenvalues --- 0.45429 0.45886 0.46092 0.46104 0.47983 Eigenvalues --- 0.48294 0.49648 0.50441 0.50594 0.50932 Eigenvalues --- 0.52330 0.53005 0.53443 0.54559 0.55127 Eigenvalues --- 0.58643 0.64524 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.05673329D-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= 7.00771251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 -0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 -0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 -0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 -0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78509 -0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 -0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 -0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 -0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 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2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08805 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 -0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 0.00000 0.00000 0.00000 0.00000 1.79296 D21 -0.32295 0.00000 0.00000 0.00000 0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 0.00000 0.00000 -2.39761 D23 -1.31911 0.00000 0.00000 0.00000 0.00000 -1.31911 D24 2.84816 0.00000 0.00000 0.00000 0.00000 2.84816 D25 0.77350 0.00000 0.00000 0.00000 0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08597 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 0.12300 0.00000 0.00000 0.00000 0.00000 0.12300 D46 -3.01584 0.00000 0.00000 0.00000 0.00000 -3.01583 D47 -1.91342 0.00000 0.00000 0.00000 0.00000 -1.91342 D48 1.23093 0.00000 0.00000 0.00000 0.00000 1.23093 D49 2.26341 0.00000 0.00000 0.00000 0.00000 2.26341 D50 -0.87543 0.00000 0.00000 0.00000 0.00000 -0.87543 D51 -3.11039 0.00000 0.00000 0.00000 0.00000 -3.11039 D52 -0.02581 0.00000 0.00000 0.00000 0.00000 -0.02581 D53 -0.01978 -0.00000 0.00000 0.00000 0.00000 -0.01978 D54 3.06479 -0.00000 0.00000 0.00000 0.00000 3.06479 D55 0.05325 -0.00000 0.00000 -0.00000 -0.00000 0.05325 D56 -3.13073 0.00000 0.00000 -0.00000 -0.00000 -3.13073 D57 -3.03652 -0.00000 0.00000 -0.00000 -0.00000 -3.03652 D58 0.06269 0.00000 0.00000 -0.00000 -0.00000 0.06269 D59 -3.13861 -0.00000 0.00000 -0.00000 -0.00000 -3.13861 D60 -0.05093 0.00000 0.00000 0.00000 0.00000 -0.05093 D61 0.05791 -0.00000 0.00000 -0.00000 -0.00000 0.05791 D62 -3.13760 0.00000 0.00000 0.00000 0.00000 -3.13760 D63 -3.11643 0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09281 0.00000 0.00000 0.00001 0.00001 -3.09280 D80 0.04891 0.00000 0.00000 0.00001 0.00001 0.04892 D81 0.05839 0.00000 0.00000 0.00001 0.00001 0.05840 D82 -3.08307 0.00000 0.00000 0.00001 0.00001 -3.08306 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.108854D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177817 5.329229 7.730224 2 9 0 -0.352470 7.442800 1.382450 3 9 0 2.911031 10.177850 4.807655 4 8 0 2.682626 5.922035 5.015282 5 1 0 1.733415 5.730351 4.977669 6 7 0 5.247893 6.055604 1.650991 7 7 0 4.962068 8.134396 2.519945 8 7 0 4.760492 7.181953 3.475031 9 7 0 1.860819 7.715371 8.756005 10 7 0 -0.062197 9.163210 15.993530 11 6 0 5.250025 7.406122 1.452431 12 6 0 4.932706 5.954854 2.932710 13 6 0 4.388214 7.547645 4.827111 14 6 0 2.872753 7.325374 5.117549 15 6 0 1.983342 8.111514 4.084755 16 6 0 1.174383 7.414400 3.177094 17 6 0 0.427001 8.132328 2.250373 18 6 0 0.410626 9.531590 2.233924 19 6 0 1.240638 10.206260 3.112165 20 6 0 2.017315 9.506974 3.996675 21 6 0 2.518051 7.838147 6.464916 22 6 0 2.178751 7.114526 7.595241 23 6 0 1.753537 5.487969 9.367563 24 6 0 1.629720 6.834936 9.746588 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077157 6.424795 12.166356 27 6 0 0.734980 6.895691 13.427241 28 6 0 0.578266 8.275885 13.638742 29 6 0 0.769170 9.174215 12.574580 30 6 0 1.110794 8.693118 11.318210 31 6 0 0.224920 8.765767 14.938111 32 1 0 5.475525 7.864042 0.499095 33 1 0 4.818619 5.044443 3.501856 34 1 0 1.149741 6.332856 3.137404 35 1 0 -0.289848 10.037289 1.571069 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607338 4.609553 9.979812 38 1 0 1.197260 5.356374 12.027553 39 1 0 0.589894 6.202772 14.248205 40 1 0 0.648635 10.239216 12.738139 41 1 0 1.258542 9.380718 10.494317 42 1 0 4.640095 8.596531 4.962892 43 1 0 4.957689 6.938579 5.532859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152886 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849091 5.775854 5.693712 4.232834 4.850168 7 N 6.539726 5.478733 3.689997 4.039444 4.716359 8 N 5.311258 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703392 4.770348 4.228998 4.269936 10 N 9.380794 14.714881 11.618665 11.771201 11.677239 11 C 7.291271 5.603052 4.940738 4.635511 5.253766 12 C 5.567491 5.705293 5.043440 3.066112 3.803647 13 C 4.270280 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107427 2.356445 3.648470 2.807292 2.527965 17 C 6.399335 1.355107 4.110263 4.197376 3.861911 18 C 7.140876 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716668 4.206047 2.886540 2.994320 23 C 1.698850 8.486382 6.642857 4.471462 4.396626 24 C 2.575517 8.617272 6.099991 4.932266 4.896268 25 C 4.011059 9.847842 7.101515 6.395432 6.336178 26 C 4.700105 10.925786 8.461619 7.346302 7.251906 27 C 6.082071 12.106150 9.476552 8.689211 8.587791 28 C 6.793521 12.319781 9.329917 9.183300 9.101005 29 C 6.343185 11.380671 8.119112 8.448726 8.396608 30 C 5.032686 10.120462 6.916112 7.062326 7.026243 31 C 8.220538 13.632299 10.575222 10.610828 10.521393 32 H 8.342025 5.909593 5.522139 5.653992 6.213989 33 H 4.993399 6.081460 5.629909 2.760995 3.488120 34 H 4.812297 2.562904 4.547071 2.458646 2.022440 35 H 8.135747 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261899 7.710821 5.246466 5.127720 38 H 4.407865 10.957786 8.849326 7.190148 7.080126 39 H 6.765253 12.959683 10.502995 9.471283 9.352735 40 H 7.178132 11.737710 8.247107 9.078418 9.040547 41 H 4.989974 9.453942 5.975305 6.634028 6.632050 42 H 4.939251 6.251109 2.348261 3.314719 4.082156 43 H 3.891800 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048250 0.000000 10 N 15.606495 14.416628 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815179 14.346693 13 C 3.612889 2.448795 1.449290 4.674619 12.128690 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689617 12.128858 16 C 4.557279 3.911112 3.605964 5.629034 12.994171 17 C 5.283279 4.543073 4.602407 6.674798 13.790445 18 C 5.985101 4.769652 5.097301 6.923817 13.772654 19 C 5.951560 4.300278 4.654834 6.200167 12.989029 20 C 5.277388 3.568792 3.633574 5.087785 12.180602 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773113 5.877552 4.862722 1.345164 8.930297 23 C 8.489889 8.011749 6.828858 2.312322 7.791515 24 C 8.901529 8.063343 7.018161 1.345298 6.878061 25 C 10.325226 9.372765 8.383129 2.446082 5.402306 26 C 11.318314 10.538904 9.469920 3.729639 4.841931 27 C 12.639311 11.763153 10.739329 4.874407 3.516101 28 C 13.055314 11.952631 11.044851 5.079394 2.596645 29 C 12.211040 10.943368 10.134178 4.231010 3.518594 30 C 10.840995 9.620496 8.781764 2.843136 4.843089 31 C 14.461079 13.306016 12.429083 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029558 34 H 4.368196 4.261530 3.724578 5.829722 13.219670 35 H 6.821054 5.666039 6.106059 7.851113 14.450716 36 H 6.326920 4.811957 4.211763 2.560583 9.753046 37 H 9.204018 8.906646 7.672796 3.347844 7.725797 38 H 11.161075 10.596500 9.443252 4.087567 5.639787 39 H 13.431619 12.664879 11.593703 5.836734 3.497938 40 H 12.711436 11.289263 10.585811 4.867913 3.501520 41 H 10.255521 8.880317 8.146693 2.481502 5.659770 42 H 4.218343 2.507036 2.056517 4.784194 12.004484 43 H 3.991586 3.241550 2.081531 4.536814 11.814139 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537897 3.568174 2.581677 3.654543 23 C 8.863073 7.192527 5.639105 4.763542 5.902869 24 C 9.067850 7.623201 5.684936 4.818056 5.814726 25 C 10.432739 9.049766 7.005344 6.189095 7.091688 26 C 11.539671 10.017301 8.129478 7.329454 8.305327 27 C 12.807898 11.342013 9.366611 8.591024 9.503614 28 C 13.080061 11.788446 9.627610 8.875746 9.658153 29 C 12.120496 10.984761 8.704395 7.965588 8.641798 30 C 10.776046 9.613621 7.361247 6.589645 7.309067 31 C 14.455583 13.198263 11.002235 10.272741 11.014328 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134110 6.767231 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685359 7.907563 6.551029 5.711266 6.867081 38 H 11.509109 9.850275 8.174976 7.377832 8.443741 39 H 13.671016 12.122785 10.246606 9.478426 10.434591 40 H 12.512650 11.526294 9.154964 8.456392 9.010527 41 H 10.079021 9.078212 6.728465 5.978274 6.574093 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540783 5.715958 6.141025 5.526015 4.324298 23 C 6.509107 7.707576 8.309217 7.852091 6.713302 24 C 6.610700 7.702142 8.074543 7.452031 6.352284 25 C 7.919212 8.922286 9.174654 8.490778 7.467099 26 C 9.044092 10.082911 10.428309 9.813489 8.782221 27 C 10.272665 11.249289 11.504065 10.845107 9.869081 28 C 10.513971 11.390278 11.474962 10.722588 9.826286 29 C 9.569425 10.382286 10.353040 9.530199 8.674621 30 C 8.241173 9.110857 9.149727 8.345395 7.422197 31 C 11.876414 12.705148 12.728603 11.956576 11.112025 32 H 5.086617 5.350379 5.607455 5.499853 5.185702 33 H 4.359200 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370996 8.575976 9.255125 8.866914 7.742787 38 H 9.086618 10.192766 10.675504 10.149257 9.077168 39 H 11.152541 12.153094 12.468203 11.851698 10.865042 40 H 9.983465 10.699595 10.530712 9.644217 8.878212 41 H 7.577285 8.379293 8.305168 7.428190 6.543014 42 H 4.074023 5.032237 5.119570 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515714 1.405306 27 C 7.248554 6.012037 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182461 3.806720 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238561 32 H 6.658705 7.860393 9.907000 10.068038 11.413890 33 H 4.677299 5.292442 6.633096 7.236823 8.683982 34 H 3.900066 4.641356 6.316114 6.645583 8.018843 35 H 6.055597 7.136328 9.255110 8.987708 10.027570 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232705 4.868245 2.720718 2.752448 2.169527 39 H 8.183631 6.900557 5.068103 4.663199 3.411362 40 H 6.972314 6.209213 5.929244 4.636920 3.411843 41 H 4.494659 3.793027 4.082657 2.679157 2.152291 42 H 2.708190 3.896641 6.115268 5.920246 7.114522 43 H 2.762208 3.465094 5.203443 5.370441 6.685020 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551575 13.803892 14.028652 13.026268 11.695789 33 H 9.538211 10.891120 11.453351 10.759525 9.389152 34 H 9.029712 10.313562 10.694861 9.862984 8.514572 35 H 11.277363 12.308075 12.226401 11.087997 9.938578 36 H 6.273535 7.347522 7.337420 6.239082 4.936969 37 H 2.890877 4.227553 5.280980 5.317094 4.325895 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324713 9.475652 9.584969 8.558947 7.270168 43 H 7.702324 8.952898 9.309838 8.492797 7.165703 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873937 4.171120 0.000000 34 H 12.084331 5.293166 3.905573 0.000000 35 H 13.437245 6.253931 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615885 10.744234 7.243298 7.070907 10.186588 38 H 4.587020 12.549793 9.268174 8.943743 11.552511 39 H 2.679201 14.685613 11.606371 11.125657 13.273554 40 H 2.681504 13.369162 11.387859 10.377132 11.208254 41 H 4.603677 10.953891 8.965040 7.964011 9.080361 42 H 10.909968 4.599997 3.844975 4.543039 6.155045 43 H 10.686276 5.144260 2.780658 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630163 2.217916 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559985 6.341970 4.964682 4.310061 0.000000 41 H 4.127676 4.811486 4.306961 4.963678 2.478657 42 H 2.693008 7.089647 8.500657 10.409190 8.892953 43 H 3.312479 6.035280 7.669763 9.776313 9.020987 41 42 43 41 H 0.000000 42 H 6.530429 0.000000 43 H 6.653105 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594321622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000010 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2315 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2609 1226. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 -0.000000121 -0.000000363 2 9 -0.000000633 0.000000844 0.000000347 3 9 0.000000045 0.000000026 0.000000068 4 8 -0.000000385 0.000000097 -0.000000215 5 1 -0.000000520 0.000000215 -0.000000091 6 7 -0.000000821 0.000000037 -0.000000509 7 7 -0.000000458 0.000000002 -0.000000278 8 7 -0.000000448 -0.000000039 -0.000000359 9 7 0.000000212 0.000000104 0.000000083 10 7 0.000001278 -0.000000464 0.000000401 11 6 -0.000000669 0.000000054 -0.000000371 12 6 -0.000000683 -0.000000020 -0.000000455 13 6 -0.000000262 -0.000000128 -0.000000302 14 6 -0.000000158 0.000000005 -0.000000264 15 6 -0.000000378 0.000000438 -0.000000036 16 6 -0.000000510 0.000000425 0.000000070 17 6 -0.000000415 0.000000770 0.000000270 18 6 -0.000000083 0.000001005 0.000000604 19 6 -0.000000171 -0.000000648 0.000000281 20 6 -0.000000239 0.000000719 0.000000031 21 6 0.000000035 0.000000063 -0.000000171 22 6 -0.000000011 -0.000000188 0.000000016 23 6 -0.000000017 -0.000000178 0.000000019 24 6 0.000000212 -0.000000286 0.000000148 25 6 0.000000456 -0.000000215 0.000000087 26 6 0.000000465 -0.000000291 0.000000049 27 6 0.000000682 -0.000000409 0.000000099 28 6 0.000000891 -0.000000357 0.000000225 29 6 0.000000886 -0.000000255 0.000000271 30 6 0.000000668 -0.000000229 0.000000214 31 6 0.000001084 -0.000000391 0.000000395 32 1 -0.000000725 0.000000101 -0.000000366 33 1 -0.000000733 -0.000000072 -0.000000521 34 1 -0.000000604 0.000000436 0.000000019 35 1 -0.000000283 0.000000701 0.000000542 36 1 0.000000127 0.000000086 0.000000091 37 1 -0.000000036 -0.000000254 -0.000000139 38 1 0.000000308 -0.000000329 -0.000000079 39 1 0.000000675 -0.000000412 0.000000085 40 1 0.000001041 -0.000000275 0.000000411 41 1 0.000000670 -0.000000164 0.000000242 42 1 -0.000000104 -0.000000135 -0.000000198 43 1 -0.000000239 -0.000000265 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000083 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 Trust test= 0.00D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00351 0.00401 0.00542 0.00849 Eigenvalues --- 0.01236 0.01467 0.01483 0.01622 0.01735 Eigenvalues --- 0.01758 0.01775 0.01948 0.02010 0.02017 Eigenvalues --- 0.02018 0.02073 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02160 0.02167 0.02226 Eigenvalues --- 0.02250 0.02323 0.02378 0.02426 0.02449 Eigenvalues --- 0.02510 0.03695 0.04632 0.04815 0.05493 Eigenvalues --- 0.05760 0.06359 0.06427 0.07246 0.07642 Eigenvalues --- 0.07789 0.08160 0.09467 0.12213 0.12871 Eigenvalues --- 0.15209 0.15393 0.15785 0.15959 0.15985 Eigenvalues --- 0.15994 0.16004 0.16006 0.16029 0.16111 Eigenvalues --- 0.16248 0.17217 0.19121 0.19803 0.22046 Eigenvalues --- 0.22636 0.22784 0.23062 0.23390 0.23762 Eigenvalues --- 0.23970 0.24037 0.24367 0.24642 0.24915 Eigenvalues --- 0.25064 0.25108 0.25302 0.25728 0.25857 Eigenvalues --- 0.26546 0.27923 0.31161 0.32985 0.33489 Eigenvalues --- 0.34416 0.34625 0.35019 0.35083 0.35289 Eigenvalues --- 0.35382 0.35399 0.35480 0.35570 0.35679 Eigenvalues --- 0.35891 0.35967 0.36151 0.36592 0.38733 Eigenvalues --- 0.39032 0.39885 0.40346 0.41316 0.41936 Eigenvalues --- 0.42239 0.42675 0.44096 0.44710 0.44932 Eigenvalues --- 0.45406 0.45869 0.46072 0.46101 0.48135 Eigenvalues --- 0.48544 0.49700 0.50434 0.50620 0.50955 Eigenvalues --- 0.52340 0.53008 0.53340 0.54713 0.55143 Eigenvalues --- 0.58655 0.64546 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.81914183D-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= 6.77173111D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04845 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07980 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04624 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12979 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D79 -3.09280 -0.00000 0.00000 -0.00007 -0.00007 -3.09287 D80 0.04892 -0.00000 0.00000 -0.00007 -0.00007 0.04885 D81 0.05840 -0.00000 0.00000 -0.00008 -0.00008 0.05833 D82 -3.08306 -0.00000 0.00000 -0.00007 -0.00007 -3.08314 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.089261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177842 5.329228 7.730229 2 9 0 -0.352477 7.442764 1.382464 3 9 0 2.911011 10.177852 4.807649 4 8 0 2.682648 5.922034 5.015286 5 1 0 1.733438 5.730341 4.977677 6 7 0 5.247895 6.055625 1.650983 7 7 0 4.962062 8.134415 2.519938 8 7 0 4.760496 7.181970 3.475025 9 7 0 1.860826 7.715368 8.756006 10 7 0 -0.062208 9.163218 15.993523 11 6 0 5.250019 7.406143 1.452423 12 6 0 4.932715 5.954873 2.932703 13 6 0 4.388219 7.547661 4.827106 14 6 0 2.872762 7.325376 5.117550 15 6 0 1.983339 8.111505 4.084758 16 6 0 1.174383 7.414382 3.177101 17 6 0 0.426990 8.132301 2.250382 18 6 0 0.410601 9.531562 2.233932 19 6 0 1.240610 10.206240 3.112168 20 6 0 2.017298 9.506966 3.996675 21 6 0 2.518059 7.838147 6.464918 22 6 0 2.178765 7.114524 7.595245 23 6 0 1.753556 5.487966 9.367568 24 6 0 1.629728 6.834933 9.746590 25 6 0 1.268531 7.314003 11.095110 26 6 0 1.077076 6.424790 12.166338 27 6 0 0.734895 6.895688 13.427221 28 6 0 0.578261 8.275889 13.638739 29 6 0 0.769248 9.174223 12.574595 30 6 0 1.110874 8.693123 11.318226 31 6 0 0.224911 8.765773 14.938107 32 1 0 5.475512 7.864065 0.499086 33 1 0 4.818636 5.044461 3.501850 34 1 0 1.149752 6.332838 3.137412 35 1 0 -0.289881 10.037254 1.571080 36 1 0 2.519136 8.914713 6.591570 37 1 0 1.607367 4.609549 9.979818 38 1 0 1.197110 5.356363 12.027522 39 1 0 0.589743 6.202766 14.248170 40 1 0 0.648775 10.239228 12.738167 41 1 0 1.258685 9.380727 10.494348 42 1 0 4.640090 8.596550 4.962885 43 1 0 4.957703 6.938601 5.532852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152879 0.000000 3 F 5.708605 5.464702 0.000000 4 O 2.824388 4.972122 4.266996 0.000000 5 H 2.816902 4.495441 4.603905 0.969103 0.000000 6 N 6.849096 5.775849 5.693710 4.232833 4.850166 7 N 6.539731 5.478737 3.689996 4.039445 4.716361 8 N 5.311263 5.530761 3.764544 2.877029 3.678080 9 N 2.616560 7.703386 4.770350 4.228999 4.269934 10 N 9.380796 14.714866 11.618661 11.771203 11.677237 11 C 7.291275 5.603053 4.940736 4.635511 5.253767 12 C 5.567496 5.705289 5.043437 3.066110 3.803644 13 C 4.270286 5.860953 3.016692 2.363694 3.220743 14 C 3.360597 4.936276 2.869516 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555327 16 C 5.107423 2.356445 3.648470 2.807291 2.527965 17 C 6.399330 1.355106 4.110262 4.197376 3.861910 18 C 7.140871 2.381253 3.646061 5.091838 4.871069 19 C 6.781603 3.628581 2.380274 4.904666 4.874081 20 C 5.605238 4.087893 1.380757 3.785762 3.912267 21 C 2.830448 5.850440 2.893989 2.408321 2.696361 22 C 1.790393 6.716664 4.206049 2.886541 2.994318 23 C 1.698851 8.486372 6.642860 4.471464 4.396623 24 C 2.575517 8.617262 6.099994 4.932268 4.896265 25 C 4.011060 9.847829 7.101516 6.395433 6.336175 26 C 4.700107 10.925742 8.461625 7.346304 7.251891 27 C 6.082073 12.106108 9.476555 8.689212 8.587778 28 C 6.793523 12.319767 9.329916 9.183301 9.101002 29 C 6.343186 11.380687 8.119105 8.448727 8.396616 30 C 5.032687 10.120483 6.916106 7.062327 7.026253 31 C 8.220540 13.632285 10.575219 10.610829 10.521391 32 H 8.342029 5.909595 5.522137 5.653992 6.213990 33 H 4.993403 6.081453 5.629907 2.760990 3.488114 34 H 4.812294 2.562904 4.547072 2.458645 2.022440 35 H 8.135742 2.602090 4.554214 6.134616 5.852198 36 H 3.777397 6.127608 2.220689 3.386375 3.655433 37 H 2.429820 9.261889 7.710824 5.246468 5.127717 38 H 4.407868 10.957717 8.849338 7.190151 7.080101 39 H 6.765256 12.959621 10.503001 9.471284 9.352715 40 H 7.178133 11.737747 8.247095 9.078419 9.040562 41 H 4.989975 9.453993 5.975293 6.634030 6.632071 42 H 4.939256 6.251109 2.348261 3.314719 4.082156 43 H 3.891809 6.758545 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977235 6.048253 0.000000 10 N 15.606498 14.416630 13.560849 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057578 15.580457 12 C 1.323743 2.218476 1.352605 6.815182 14.346698 13 C 3.612889 2.448795 1.449290 4.674623 12.128694 14 C 4.389831 3.430351 2.506391 3.796640 11.413961 15 C 4.561495 3.364815 2.991389 4.689615 12.128852 16 C 4.557275 3.911115 3.605964 5.629030 12.994162 17 C 5.283275 4.543077 4.602407 6.674793 13.790432 18 C 5.985097 4.769656 5.097301 6.923812 13.772639 19 C 5.951554 4.300279 4.654832 6.200163 12.989017 20 C 5.277384 3.568793 3.633573 5.087783 12.180594 21 C 5.814066 4.650139 3.794543 2.386653 9.960317 22 C 6.773114 5.877555 4.862725 1.345164 8.930296 23 C 8.489895 8.011756 6.828865 2.312322 7.791518 24 C 8.901534 8.063349 7.018167 1.345299 6.878062 25 C 10.325231 9.372770 8.383135 2.446081 5.402306 26 C 11.318335 10.538926 9.469944 3.729641 4.841932 27 C 12.639330 11.763172 10.739350 4.874407 3.516102 28 C 13.055319 11.952634 11.044855 5.079393 2.596645 29 C 12.211029 10.943355 10.134166 4.231007 3.518595 30 C 10.840984 9.620482 8.781750 2.843133 4.843089 31 C 14.461083 13.306018 12.429087 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014699 16.505506 33 H 2.152307 3.245387 2.138468 6.594584 14.029565 34 H 4.368192 4.261533 3.724578 5.829718 13.219663 35 H 6.821050 5.666042 6.106059 7.851106 14.450697 36 H 6.326919 4.811958 4.211763 2.560583 9.753042 37 H 9.204024 8.906652 7.672803 3.347845 7.725803 38 H 11.161111 10.596537 9.443293 4.087572 5.639787 39 H 13.431648 12.664907 11.593735 5.836736 3.497938 40 H 12.711415 11.289237 10.585786 4.867909 3.501520 41 H 10.255496 8.880287 8.146662 2.481497 5.659770 42 H 4.218343 2.507035 2.056517 4.784199 12.004487 43 H 3.991587 3.241549 2.081532 4.536820 11.814147 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254165 3.831072 2.579234 1.573446 0.000000 16 C 4.425538 4.039177 3.615110 2.580262 1.401510 17 C 4.942232 5.050576 4.761580 3.854034 2.405741 18 C 5.343045 5.807796 5.146053 4.386884 2.813472 19 C 5.164364 5.633645 4.462790 3.871027 2.426003 20 C 4.619216 4.716890 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454753 22 C 6.874002 5.537899 3.568177 2.581678 3.654542 23 C 8.863079 7.192534 5.639112 4.763544 5.902866 24 C 9.067855 7.623207 5.684943 4.818058 5.814724 25 C 10.432744 9.049772 7.005350 6.189096 7.091684 26 C 11.539691 10.017324 8.129504 7.329458 8.305315 27 C 12.807915 11.342034 9.366634 8.591027 9.503601 28 C 13.080064 11.788451 9.627615 8.875746 9.658147 29 C 12.120484 10.984751 8.704381 7.965584 8.641801 30 C 10.776034 9.613609 7.361231 6.589641 7.309072 31 C 14.455586 13.198268 11.002239 10.272740 11.014323 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405801 4.217280 34 H 4.561070 3.807305 3.849484 2.806214 2.180823 35 H 6.134111 6.767227 6.219679 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686322 37 H 9.685365 7.907570 6.551036 5.711268 6.867079 38 H 11.509144 9.850314 8.175021 7.377841 8.443723 39 H 13.671044 12.122816 10.246640 9.478431 10.434574 40 H 12.512626 11.526272 9.154937 8.456385 9.010535 41 H 10.078994 9.078185 6.728428 5.978266 6.574107 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793398 2.388697 1.383981 0.000000 20 C 2.400232 2.732823 2.385235 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298915 3.021248 22 C 4.540780 5.715955 6.141022 5.526013 4.324297 23 C 6.509101 7.707569 8.309209 7.852085 6.713300 24 C 6.610694 7.702134 8.074535 7.452025 6.352282 25 C 7.919204 8.922276 9.174644 8.490770 7.467095 26 C 9.044066 10.082876 10.428275 9.813465 8.782210 27 C 10.272641 11.249255 11.504031 10.845083 9.869069 28 C 10.513963 11.390266 11.474949 10.722577 9.826279 29 C 9.569434 10.382298 10.353050 9.530203 8.674621 30 C 8.241185 9.110873 9.149741 8.345403 7.422200 31 C 11.876405 12.705135 12.728589 11.956564 11.112017 32 H 5.086619 5.350380 5.607456 5.499852 5.185701 33 H 4.359193 5.512484 6.416577 6.292700 5.292097 34 H 1.082552 2.132434 3.405064 3.874549 3.400890 35 H 3.406294 2.145740 1.088932 2.178511 3.389365 36 H 3.964586 4.882126 4.880106 3.925418 2.708520 37 H 7.370991 8.575969 9.255118 8.866908 7.742785 38 H 9.086578 10.192712 10.675453 10.149223 9.077153 39 H 11.152506 12.153045 12.468156 11.851666 10.865026 40 H 9.983486 10.699624 10.530739 9.644232 8.878217 41 H 7.577316 8.379335 8.305208 7.428215 6.543025 42 H 4.074023 5.032237 5.119571 4.191982 2.939635 43 H 4.482124 5.720742 6.187282 5.509442 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384337 0.000000 23 C 3.812242 2.442872 0.000000 24 C 3.544706 2.237834 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048157 4.752299 3.027933 2.515715 1.405306 27 C 7.248556 6.012038 4.415896 3.788333 2.428682 28 C 7.444336 6.358789 5.234189 4.281444 2.805663 29 C 6.493966 5.569832 4.984212 3.769657 2.428698 30 C 5.125013 4.182458 3.806723 2.488397 1.405919 31 C 8.826887 7.775718 6.641662 5.714324 4.238561 32 H 6.658705 7.860395 9.907006 10.068043 11.413894 33 H 4.677297 5.292444 6.633103 7.236829 8.683989 34 H 3.900066 4.641354 6.316108 6.645578 8.018837 35 H 6.055597 7.136324 9.255100 8.987699 10.027556 36 H 1.083991 2.088993 4.476032 3.882097 4.940461 37 H 4.858778 3.505365 1.080665 2.237684 2.944955 38 H 6.232714 4.868250 2.720718 2.752450 2.169527 39 H 8.183635 6.900559 5.068104 4.663200 3.411362 40 H 6.972307 6.209210 5.929247 4.636920 3.411843 41 H 4.494650 3.793023 4.082660 2.679156 2.152291 42 H 2.708190 3.896644 6.115276 5.920254 7.114529 43 H 2.762208 3.465099 5.203455 5.370452 6.685030 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457657 1.432899 2.459536 3.727431 32 H 12.551594 13.803908 14.028654 13.026256 11.695777 33 H 9.538235 10.891142 11.453358 10.759516 9.389141 34 H 9.029686 10.313538 10.694854 9.862995 8.514586 35 H 11.277321 12.308034 12.226384 11.088008 9.938595 36 H 6.273539 7.347524 7.337416 6.239074 4.936961 37 H 2.890879 4.227556 5.280986 5.317101 4.325901 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324743 9.475678 9.584973 8.558929 7.270148 43 H 7.702363 8.952933 9.309847 8.492780 7.165682 31 32 33 34 35 31 C 0.000000 32 H 15.390490 0.000000 33 H 12.873944 4.171120 0.000000 34 H 12.084324 5.293168 3.905565 0.000000 35 H 13.437227 6.253934 7.399514 4.271843 0.000000 36 H 8.657386 6.852910 5.460121 4.524654 5.861399 37 H 6.615891 10.744239 7.243304 7.070901 10.186579 38 H 4.587020 12.549826 9.268215 8.943701 11.552449 39 H 2.679202 14.685638 11.606404 11.125622 13.273495 40 H 2.681505 13.369139 11.387840 10.377155 11.208287 41 H 4.603677 10.953865 8.965014 7.964044 9.080407 42 H 10.909972 4.599996 3.844976 4.543039 6.155045 43 H 10.686285 5.144260 2.780661 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630172 2.217912 0.000000 39 H 8.348697 4.668269 2.452870 0.000000 40 H 6.559973 6.341977 4.964681 4.310061 0.000000 41 H 4.127661 4.811492 4.306961 4.963678 2.478656 42 H 2.693007 7.089654 8.500707 10.409228 8.892918 43 H 3.312478 6.035291 7.669829 9.776364 9.020951 41 42 43 41 H 0.000000 42 H 6.530384 0.000000 43 H 6.653056 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098772 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594514965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000066 -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 3.55D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2949 855. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000242 -0.000000025 0.000000005 2 9 -0.000000733 0.000000712 0.000000214 3 9 0.000000276 0.000000177 0.000000306 4 8 -0.000000630 0.000000127 -0.000000169 5 1 -0.000000284 0.000000238 -0.000000095 6 7 -0.000000784 0.000000056 -0.000000417 7 7 -0.000000436 -0.000000031 -0.000000345 8 7 -0.000000493 -0.000000079 -0.000000253 9 7 0.000000262 -0.000000353 0.000000045 10 7 0.000001264 -0.000000451 0.000000436 11 6 -0.000000670 0.000000091 -0.000000495 12 6 -0.000000690 -0.000000076 -0.000000524 13 6 -0.000000240 -0.000000145 -0.000000162 14 6 -0.000000238 -0.000000021 -0.000000040 15 6 -0.000000137 0.000000205 0.000000243 16 6 -0.000000447 0.000000456 0.000000087 17 6 -0.000000561 0.000000288 0.000000162 18 6 -0.000000485 0.000000432 0.000000132 19 6 0.000000137 0.000001354 0.000000559 20 6 -0.000000273 -0.000000169 0.000000081 21 6 -0.000000124 -0.000000077 0.000000201 22 6 0.000000044 0.000000125 -0.000000195 23 6 0.000000043 -0.000000087 -0.000000212 24 6 0.000000238 -0.000000088 -0.000000194 25 6 0.000000452 -0.000000263 0.000000131 26 6 0.000000496 -0.000000321 -0.000000068 27 6 0.000000680 -0.000000348 0.000000190 28 6 0.000000880 -0.000000355 0.000000249 29 6 0.000000856 -0.000000257 0.000000287 30 6 0.000000674 -0.000000272 0.000000214 31 6 0.000001133 -0.000000464 0.000000232 32 1 -0.000000724 0.000000111 -0.000000365 33 1 -0.000000734 0.000000006 -0.000000526 34 1 -0.000000612 0.000000479 0.000000056 35 1 -0.000000397 0.000000791 0.000000428 36 1 0.000000165 -0.000000120 0.000000006 37 1 0.000000001 -0.000000086 -0.000000250 38 1 0.000000332 -0.000000233 -0.000000048 39 1 0.000000704 -0.000000384 0.000000053 40 1 0.000001024 -0.000000327 0.000000391 41 1 0.000000634 -0.000000203 0.000000279 42 1 -0.000000085 -0.000000208 -0.000000214 43 1 -0.000000279 -0.000000207 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001354 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000700 RMS 0.000000087 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 3.14D-11 DEPred=-1.09D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00070 0.00339 0.00402 0.00547 0.00838 Eigenvalues --- 0.01231 0.01467 0.01484 0.01624 0.01735 Eigenvalues --- 0.01757 0.01779 0.01949 0.02006 0.02016 Eigenvalues --- 0.02018 0.02071 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02143 0.02160 0.02166 0.02233 Eigenvalues --- 0.02262 0.02321 0.02379 0.02426 0.02448 Eigenvalues --- 0.02511 0.03696 0.04632 0.04811 0.05483 Eigenvalues --- 0.05763 0.06329 0.06419 0.07237 0.07609 Eigenvalues --- 0.07805 0.08160 0.09460 0.12408 0.12937 Eigenvalues --- 0.15141 0.15342 0.15788 0.15957 0.15984 Eigenvalues --- 0.15994 0.16003 0.16006 0.16030 0.16103 Eigenvalues --- 0.16232 0.17263 0.19085 0.19726 0.22045 Eigenvalues --- 0.22614 0.22780 0.23063 0.23428 0.23762 Eigenvalues --- 0.23974 0.24038 0.24360 0.24656 0.24914 Eigenvalues --- 0.25069 0.25092 0.25301 0.25730 0.25849 Eigenvalues --- 0.26515 0.27901 0.31105 0.32932 0.33515 Eigenvalues --- 0.34412 0.34614 0.35019 0.35072 0.35286 Eigenvalues --- 0.35382 0.35400 0.35471 0.35568 0.35684 Eigenvalues --- 0.35901 0.35973 0.36196 0.36606 0.38704 Eigenvalues --- 0.39051 0.39879 0.40411 0.41321 0.41938 Eigenvalues --- 0.42442 0.42829 0.44103 0.44683 0.44944 Eigenvalues --- 0.45440 0.45900 0.46097 0.46121 0.48046 Eigenvalues --- 0.48462 0.49619 0.50444 0.50617 0.50926 Eigenvalues --- 0.52305 0.53011 0.53421 0.54663 0.55171 Eigenvalues --- 0.58646 0.64532 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.07936327D-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: 0.38008 0.61992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 0.00000 0.00000 -0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 -0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 -0.00000 0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 0.00000 -0.00000 2.06434 R21 2.97338 -0.00000 -0.00000 0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 -0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 -0.00000 0.00000 0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 0.00000 2.64307 R25 2.62720 0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 -0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 -0.00000 0.00000 2.58733 R31 2.61602 -0.00000 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-0.00346 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 -0.00000 0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D105 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.532043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177828 5.329228 7.730226 2 9 0 -0.352476 7.442788 1.382459 3 9 0 2.911027 10.177851 4.807652 4 8 0 2.682636 5.922034 5.015283 5 1 0 1.733425 5.730347 4.977673 6 7 0 5.247894 6.055612 1.650986 7 7 0 4.962064 8.134403 2.519941 8 7 0 4.760494 7.181959 3.475027 9 7 0 1.860823 7.715369 8.756005 10 7 0 -0.062204 9.163214 15.993526 11 6 0 5.250021 7.406130 1.452426 12 6 0 4.932712 5.954861 2.932706 13 6 0 4.388218 7.547650 4.827108 14 6 0 2.872758 7.325374 5.117549 15 6 0 1.983341 8.111511 4.084758 16 6 0 1.174382 7.414394 3.177099 17 6 0 0.426995 8.132319 2.250380 18 6 0 0.410616 9.531580 2.233930 19 6 0 1.240628 10.206252 3.112168 20 6 0 2.017310 9.506971 3.996676 21 6 0 2.518056 7.838147 6.464917 22 6 0 2.178758 7.114525 7.595243 23 6 0 1.753545 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077126 6.424794 12.166349 27 6 0 0.734946 6.895690 13.427233 28 6 0 0.578262 8.275887 13.638740 29 6 0 0.769199 9.174218 12.574585 30 6 0 1.110824 8.693120 11.318215 31 6 0 0.224914 8.765770 14.938108 32 1 0 5.475516 7.864051 0.499089 33 1 0 4.818630 5.044450 3.501853 34 1 0 1.149744 6.332850 3.137410 35 1 0 -0.289863 10.037277 1.571078 36 1 0 2.519139 8.914712 6.591569 37 1 0 1.607349 4.609551 9.979814 38 1 0 1.197202 5.356370 12.027541 39 1 0 0.589835 6.202770 14.248191 40 1 0 0.648687 10.239221 12.738148 41 1 0 1.258596 9.380721 10.494328 42 1 0 4.640095 8.596538 4.962889 43 1 0 4.957696 6.938586 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708604 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816902 4.495442 4.603905 0.969103 0.000000 6 N 6.849094 5.775856 5.693711 4.232834 4.850169 7 N 6.539729 5.478734 3.689994 4.039443 4.716359 8 N 5.311261 5.530763 3.764543 2.877029 3.678080 9 N 2.616560 7.703387 4.770349 4.228998 4.269934 10 N 9.380795 14.714870 11.618664 11.771202 11.677237 11 C 7.291273 5.603054 4.940736 4.635510 5.253767 12 C 5.567495 5.705296 5.043438 3.066113 3.803647 13 C 4.270283 5.860954 3.016691 2.363694 3.220743 14 C 3.360597 4.936276 2.869516 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555327 16 C 5.107424 2.356445 3.648470 2.807292 2.527966 17 C 6.399332 1.355106 4.110263 4.197376 3.861911 18 C 7.140873 2.381253 3.646062 5.091839 4.871070 19 C 6.781605 3.628582 2.380274 4.904667 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830448 5.850439 2.893988 2.408321 2.696360 22 C 1.790393 6.716664 4.206048 2.886541 2.994318 23 C 1.698851 8.486375 6.642859 4.471463 4.396624 24 C 2.575517 8.617265 6.099993 4.932267 4.896266 25 C 4.011060 9.847833 7.101516 6.395433 6.336176 26 C 4.700106 10.925765 8.461622 7.346303 7.251899 27 C 6.082072 12.106130 9.476554 8.689212 8.587785 28 C 6.793522 12.319770 9.329918 9.183301 9.101002 29 C 6.343185 11.380672 8.119110 8.448727 8.396609 30 C 5.032686 10.120466 6.916111 7.062327 7.026246 31 C 8.220539 13.632288 10.575222 10.610829 10.521391 32 H 8.342027 5.909594 5.522136 5.653991 6.213989 33 H 4.993403 6.081463 5.629908 2.760995 3.488121 34 H 4.812294 2.562904 4.547071 2.458646 2.022440 35 H 8.135744 2.602090 4.554214 6.134617 5.852199 36 H 3.777397 6.127606 2.220688 3.386374 3.655433 37 H 2.429820 9.261892 7.710823 5.246467 5.127718 38 H 4.407866 10.957756 8.849332 7.190150 7.080115 39 H 6.765254 12.959655 10.502998 9.471284 9.352726 40 H 7.178132 11.737718 8.247103 9.078419 9.040551 41 H 4.989974 9.453957 5.975301 6.634029 6.632057 42 H 4.939253 6.251110 2.348260 3.314719 4.082156 43 H 3.891805 6.758545 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048252 0.000000 10 N 15.606498 14.416630 13.560848 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057578 15.580458 12 C 1.323743 2.218476 1.352605 6.815182 14.346697 13 C 3.612889 2.448795 1.449290 4.674622 12.128693 14 C 4.389832 3.430349 2.506391 3.796640 11.413962 15 C 4.561498 3.364813 2.991390 4.689615 12.128854 16 C 4.557281 3.911113 3.605965 5.629030 12.994165 17 C 5.283281 4.543074 4.602408 6.674794 13.790436 18 C 5.985102 4.769653 5.097302 6.923813 13.772644 19 C 5.951558 4.300276 4.654833 6.200164 12.989021 20 C 5.277387 3.568791 3.633574 5.087783 12.180597 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773114 5.877553 4.862724 1.345164 8.930297 23 C 8.489893 8.011752 6.828862 2.312322 7.791517 24 C 8.901532 8.063346 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446082 5.402306 26 C 11.318324 10.538914 9.469930 3.729640 4.841931 27 C 12.639320 11.763161 10.739339 4.874407 3.516102 28 C 13.055318 11.952633 11.044854 5.079394 2.596645 29 C 12.211037 10.943364 10.134175 4.231009 3.518595 30 C 10.840992 9.620491 8.781760 2.843135 4.843089 31 C 14.461082 13.306018 12.429086 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014698 16.505506 33 H 2.152307 3.245387 2.138468 6.594585 14.029563 34 H 4.368198 4.261531 3.724579 5.829718 13.219663 35 H 6.821055 5.666040 6.106060 7.851107 14.450703 36 H 6.326920 4.811956 4.211762 2.560583 9.753045 37 H 9.204022 8.906649 7.672800 3.347845 7.725800 38 H 11.161090 10.596515 9.443269 4.087569 5.639787 39 H 13.431632 12.664891 11.593717 5.836735 3.497938 40 H 12.711430 11.289253 10.585803 4.867911 3.501520 41 H 10.255513 8.880306 8.146683 2.481500 5.659770 42 H 4.218343 2.507036 2.056517 4.784197 12.004486 43 H 3.991586 3.241550 2.081531 4.536818 11.814145 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831076 2.579235 1.573445 0.000000 16 C 4.425539 4.039183 3.615110 2.580262 1.401510 17 C 4.942232 5.050582 4.761581 3.854034 2.405741 18 C 5.343045 5.807801 5.146053 4.386883 2.813472 19 C 5.164364 5.633650 4.462791 3.871028 2.426004 20 C 4.619217 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874001 5.537899 3.568176 2.581678 3.654541 23 C 8.863076 7.192531 5.639109 4.763543 5.902867 24 C 9.067852 7.623205 5.684940 4.818057 5.814724 25 C 10.432742 9.049770 7.005348 6.189096 7.091686 26 C 11.539680 10.017312 8.129490 7.329456 8.305321 27 C 12.807906 11.342023 9.366622 8.591025 9.503608 28 C 13.080063 11.788450 9.627614 8.875747 9.658149 29 C 12.120492 10.984759 8.704391 7.965587 8.641797 30 C 10.776043 9.613618 7.361242 6.589644 7.309067 31 C 14.455585 13.198267 11.002238 10.272741 11.014325 32 H 1.081384 3.140403 4.473709 5.328667 5.011341 33 H 3.156546 1.079719 2.864885 3.405805 4.217286 34 H 4.561072 3.807312 3.849485 2.806214 2.180823 35 H 6.134112 6.767232 6.219679 5.471201 3.898028 36 H 6.012015 5.288982 2.911295 2.196310 2.686320 37 H 9.685363 7.907568 6.551033 5.711267 6.867079 38 H 11.509123 9.850292 8.174995 7.377836 8.443733 39 H 13.671028 12.122799 10.246620 9.478428 10.434583 40 H 12.512642 11.526287 9.154955 8.456390 9.010528 41 H 10.079012 9.078203 6.728452 5.978271 6.574097 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793399 2.388698 1.383981 0.000000 20 C 2.400232 2.732823 2.385235 1.369154 0.000000 21 C 3.576978 4.713958 5.020983 4.298915 3.021247 22 C 4.540780 5.715955 6.141022 5.526013 4.324297 23 C 6.509103 7.707571 8.309212 7.852088 6.713301 24 C 6.610696 7.702137 8.074537 7.452027 6.352283 25 C 7.919206 8.922279 9.174647 8.490773 7.467097 26 C 9.044080 10.082894 10.428293 9.813478 8.782216 27 C 10.272653 11.249273 11.504049 10.845096 9.869076 28 C 10.513965 11.390270 11.474953 10.722581 9.826282 29 C 9.569425 10.382287 10.353040 9.530198 8.674620 30 C 8.241174 9.110860 9.149729 8.345395 7.422197 31 C 11.876407 12.705139 12.728593 11.956568 11.112021 32 H 5.086618 5.350379 5.607455 5.499852 5.185701 33 H 4.359202 5.512493 6.416584 6.292706 5.292102 34 H 1.082552 2.132434 3.405064 3.874550 3.400890 35 H 3.406293 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925416 2.708519 37 H 7.370993 8.575971 9.255120 8.866910 7.742786 38 H 9.086601 10.192743 10.675482 10.149242 9.077162 39 H 11.152525 12.153072 12.468182 11.851684 10.865035 40 H 9.983470 10.699601 10.530718 9.644219 8.878212 41 H 7.577294 8.379305 8.305179 7.428197 6.543017 42 H 4.074024 5.032238 5.119571 4.191983 2.939636 43 H 4.482125 5.720743 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442872 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444337 6.358790 5.234187 4.281443 2.805663 29 C 6.493969 5.569833 4.984211 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714324 4.238561 32 H 6.658704 7.860394 9.907003 10.068041 11.413892 33 H 4.677300 5.292445 6.633101 7.236828 8.683987 34 H 3.900064 4.641353 6.316110 6.645579 8.018838 35 H 6.055596 7.136324 9.255103 8.987701 10.027560 36 H 1.083990 2.088993 4.476033 3.882098 4.940462 37 H 4.858777 3.505365 1.080665 2.237683 2.944953 38 H 6.232709 4.868247 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068104 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793025 4.082658 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551584 13.803899 14.028654 13.026264 11.695785 33 H 9.538223 10.891131 11.453357 10.759524 9.389150 34 H 9.029699 10.313550 10.694855 9.862985 8.514574 35 H 11.277343 12.308055 12.226389 11.087996 9.938579 36 H 6.273537 7.347523 7.337419 6.239080 4.936967 37 H 2.890878 4.227554 5.280982 5.317097 4.325897 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324726 9.475663 9.584972 8.558941 7.270162 43 H 7.702341 8.952914 9.309844 8.492793 7.165697 31 32 33 34 35 31 C 0.000000 32 H 15.390490 0.000000 33 H 12.873942 4.171120 0.000000 34 H 12.084325 5.293167 3.905575 0.000000 35 H 13.437233 6.253932 7.399521 4.271843 0.000000 36 H 8.657388 6.852909 5.460122 4.524652 5.861397 37 H 6.615887 10.744237 7.243303 7.070902 10.186582 38 H 4.587020 12.549807 9.268193 8.943725 11.552484 39 H 2.679201 14.685624 11.606386 11.125641 13.273526 40 H 2.681504 13.369154 11.387854 10.377137 11.208261 41 H 4.603677 10.953881 8.965032 7.964020 9.080373 42 H 10.909971 4.599997 3.844975 4.543039 6.155046 43 H 10.686282 5.144260 2.780658 4.539337 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630167 2.217915 0.000000 39 H 8.348695 4.668268 2.452871 0.000000 40 H 6.559981 6.341973 4.964682 4.310061 0.000000 41 H 4.127670 4.811488 4.306961 4.963678 2.478657 42 H 2.693007 7.089651 8.500677 10.409206 8.892941 43 H 3.312479 6.035286 7.669790 9.776335 9.020976 41 42 43 41 H 0.000000 42 H 6.530413 0.000000 43 H 6.653089 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098772 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594138274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000041 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2309. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3018 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3018 859. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000233 -0.000000011 -0.000000053 2 9 -0.000000716 0.000000724 0.000000225 3 9 0.000000183 0.000000161 0.000000233 4 8 -0.000000475 0.000000122 -0.000000186 5 1 -0.000000443 0.000000209 -0.000000114 6 7 -0.000000813 0.000000051 -0.000000531 7 7 -0.000000446 -0.000000015 -0.000000260 8 7 -0.000000459 -0.000000032 -0.000000360 9 7 0.000000235 -0.000000237 0.000000058 10 7 0.000001285 -0.000000475 0.000000372 11 6 -0.000000670 0.000000027 -0.000000381 12 6 -0.000000691 -0.000000010 -0.000000436 13 6 -0.000000252 -0.000000107 -0.000000238 14 6 -0.000000311 0.000000077 -0.000000043 15 6 -0.000000167 0.000000059 0.000000169 16 6 -0.000000428 0.000000429 0.000000124 17 6 -0.000000490 0.000000624 0.000000267 18 6 -0.000000441 0.000000377 0.000000236 19 6 -0.000000132 0.000001097 0.000000288 20 6 -0.000000064 -0.000000042 0.000000209 21 6 -0.000000055 -0.000000049 0.000000094 22 6 0.000000045 -0.000000032 -0.000000094 23 6 0.000000050 -0.000000143 -0.000000249 24 6 0.000000264 -0.000000077 -0.000000111 25 6 0.000000458 -0.000000242 0.000000082 26 6 0.000000470 -0.000000296 0.000000011 27 6 0.000000672 -0.000000354 0.000000116 28 6 0.000000888 -0.000000379 0.000000240 29 6 0.000000883 -0.000000284 0.000000298 30 6 0.000000677 -0.000000248 0.000000202 31 6 0.000001098 -0.000000408 0.000000346 32 1 -0.000000722 0.000000105 -0.000000370 33 1 -0.000000733 -0.000000066 -0.000000525 34 1 -0.000000614 0.000000453 0.000000015 35 1 -0.000000317 0.000000784 0.000000479 36 1 0.000000138 -0.000000085 0.000000054 37 1 -0.000000014 -0.000000133 -0.000000214 38 1 0.000000311 -0.000000278 -0.000000065 39 1 0.000000688 -0.000000399 0.000000064 40 1 0.000001035 -0.000000290 0.000000401 41 1 0.000000655 -0.000000190 0.000000272 42 1 -0.000000099 -0.000000178 -0.000000217 43 1 -0.000000249 -0.000000238 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000053 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -5.46D-12 DEPred=-1.53D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00067 0.00342 0.00402 0.00529 0.00848 Eigenvalues --- 0.01238 0.01467 0.01484 0.01623 0.01735 Eigenvalues --- 0.01758 0.01777 0.01948 0.02012 0.02018 Eigenvalues --- 0.02019 0.02078 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02139 0.02160 0.02167 0.02227 Eigenvalues --- 0.02249 0.02320 0.02379 0.02426 0.02449 Eigenvalues --- 0.02512 0.03691 0.04629 0.04816 0.05485 Eigenvalues --- 0.05768 0.06364 0.06443 0.07241 0.07611 Eigenvalues --- 0.07822 0.08160 0.09470 0.12433 0.12961 Eigenvalues --- 0.15127 0.15412 0.15791 0.15956 0.15985 Eigenvalues --- 0.15994 0.16004 0.16007 0.16032 0.16110 Eigenvalues --- 0.16236 0.17260 0.19073 0.19825 0.22047 Eigenvalues --- 0.22638 0.22778 0.23065 0.23411 0.23764 Eigenvalues --- 0.23978 0.24038 0.24349 0.24659 0.24911 Eigenvalues --- 0.25069 0.25100 0.25303 0.25729 0.25853 Eigenvalues --- 0.26543 0.27936 0.31114 0.32939 0.33539 Eigenvalues --- 0.34415 0.34619 0.35021 0.35083 0.35289 Eigenvalues --- 0.35383 0.35400 0.35472 0.35569 0.35691 Eigenvalues --- 0.35905 0.35972 0.36201 0.36589 0.38739 Eigenvalues --- 0.39072 0.39872 0.40402 0.41327 0.41939 Eigenvalues --- 0.42465 0.42710 0.44115 0.44686 0.44951 Eigenvalues --- 0.45448 0.45903 0.46093 0.46113 0.48072 Eigenvalues --- 0.48381 0.49653 0.50438 0.50612 0.50941 Eigenvalues --- 0.52320 0.53007 0.53415 0.54604 0.55166 Eigenvalues --- 0.58669 0.64570 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.99374255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81722 0.18278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 -0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 0.00000 -0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 -0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 -0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 -0.00000 -0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 -0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 -0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 -0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 -0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 -0.00000 0.00000 0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 -0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 -0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 -0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 -0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 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D58 0.06269 0.00000 0.00000 0.00000 0.00000 0.06269 D59 -3.13861 -0.00000 -0.00000 -0.00000 -0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 0.00000 0.00000 -0.05093 D61 0.05791 -0.00000 0.00000 -0.00000 -0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 -0.00000 0.00000 -3.13760 D63 -3.11643 0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 -0.00000 -0.00000 -0.00000 -0.00000 0.08100 D65 0.07980 -0.00000 -0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 -0.00000 -0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04624 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 -0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 -0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 -0.00000 -0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 0.00000 -0.00000 0.00000 -0.00000 0.00514 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.926627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177829 5.329229 7.730226 2 9 0 -0.352474 7.442782 1.382457 3 9 0 2.911022 10.177850 4.807653 4 8 0 2.682637 5.922034 5.015284 5 1 0 1.733426 5.730346 4.977672 6 7 0 5.247895 6.055615 1.650987 7 7 0 4.962064 8.134406 2.519942 8 7 0 4.760494 7.181961 3.475028 9 7 0 1.860823 7.715370 8.756005 10 7 0 -0.062202 9.163213 15.993527 11 6 0 5.250022 7.406133 1.452427 12 6 0 4.932712 5.954864 2.932706 13 6 0 4.388217 7.547652 4.827108 14 6 0 2.872758 7.325374 5.117549 15 6 0 1.983341 8.111509 4.084757 16 6 0 1.174383 7.414391 3.177098 17 6 0 0.426995 8.132315 2.250378 18 6 0 0.410614 9.531576 2.233929 19 6 0 1.240624 10.206251 3.112168 20 6 0 2.017306 9.506969 3.996676 21 6 0 2.518055 7.838147 6.464917 22 6 0 2.178758 7.114525 7.595243 23 6 0 1.753546 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077117 6.424793 12.166347 27 6 0 0.734938 6.895690 13.427231 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769208 9.174219 12.574588 30 6 0 1.110833 8.693121 11.318218 31 6 0 0.224916 8.765770 14.938109 32 1 0 5.475517 7.864055 0.499091 33 1 0 4.818630 5.044452 3.501853 34 1 0 1.149746 6.332847 3.137409 35 1 0 -0.289865 10.037272 1.571076 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607352 4.609552 9.979814 38 1 0 1.197186 5.356369 12.027537 39 1 0 0.589820 6.202769 14.248187 40 1 0 0.648704 10.239222 12.738152 41 1 0 1.258612 9.380723 10.494332 42 1 0 4.640093 8.596540 4.962889 43 1 0 4.957696 6.938588 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849095 5.775852 5.693711 4.232835 4.850168 7 N 6.539729 5.478734 3.689995 4.039444 4.716359 8 N 5.311261 5.530761 3.764544 2.877030 3.678080 9 N 2.616560 7.703388 4.770347 4.228998 4.269935 10 N 9.380795 14.714873 11.618662 11.771201 11.677239 11 C 7.291273 5.603052 4.940737 4.635512 5.253766 12 C 5.567495 5.705292 5.043438 3.066113 3.803646 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527964 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716665 4.206046 2.886540 2.994319 23 C 1.698850 8.486375 6.642856 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932266 4.896267 25 C 4.011059 9.847835 7.101514 6.395432 6.336177 26 C 4.700105 10.925763 8.461620 7.346302 7.251899 27 C 6.082072 12.106129 9.476552 8.689211 8.587785 28 C 6.793522 12.319773 9.329915 9.183300 9.101004 29 C 6.343185 11.380678 8.119108 8.448727 8.396612 30 C 5.032686 10.120472 6.916108 7.062327 7.026249 31 C 8.220539 13.632291 10.575219 10.610828 10.521392 32 H 8.342027 5.909593 5.522137 5.653993 6.213989 33 H 4.993403 6.081458 5.629908 2.760995 3.488119 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554215 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261893 7.710820 5.246466 5.127719 38 H 4.407865 10.957750 8.849330 7.190148 7.080113 39 H 6.765254 12.959651 10.502996 9.471282 9.352725 40 H 7.178132 11.737728 8.247100 9.078419 9.040555 41 H 4.989975 9.453966 5.975298 6.634029 6.632061 42 H 4.939253 6.251110 2.348261 3.314719 4.082156 43 H 3.891804 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815181 14.346697 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561497 3.364813 2.991390 4.689615 12.128854 16 C 4.557278 3.911113 3.605964 5.629031 12.994166 17 C 5.283278 4.543074 4.602407 6.674795 13.790438 18 C 5.985099 4.769653 5.097301 6.923813 13.772646 19 C 5.951558 4.300277 4.654834 6.200164 12.989022 20 C 5.277386 3.568791 3.633574 5.087783 12.180597 21 C 5.814067 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877553 4.862724 1.345164 8.930296 23 C 8.489893 8.011752 6.828862 2.312322 7.791517 24 C 8.901532 8.063345 7.018164 1.345298 6.878061 25 C 10.325229 9.372767 8.383132 2.446082 5.402306 26 C 11.318325 10.538914 9.469931 3.729640 4.841931 27 C 12.639321 11.763162 10.739339 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079394 2.596645 29 C 12.211035 10.943361 10.134172 4.231009 3.518595 30 C 10.840990 9.620489 8.781757 2.843135 4.843089 31 C 14.461081 13.306016 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029563 34 H 4.368195 4.261531 3.724578 5.829719 13.219666 35 H 6.821052 5.666039 6.106059 7.851108 14.450706 36 H 6.326919 4.811956 4.211762 2.560583 9.753044 37 H 9.204022 8.906648 7.672799 3.347844 7.725799 38 H 11.161093 10.596517 9.443271 4.087569 5.639787 39 H 13.431634 12.664892 11.593719 5.836735 3.497938 40 H 12.711427 11.289250 10.585799 4.867911 3.501520 41 H 10.255510 8.880302 8.146678 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241550 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254165 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039180 3.615110 2.580262 1.401510 17 C 4.942231 5.050579 4.761580 3.854034 2.405741 18 C 5.343044 5.807799 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537899 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639108 4.763542 5.902866 24 C 9.067852 7.623205 5.684939 4.818056 5.814724 25 C 10.432741 9.049769 7.005347 6.189095 7.091685 26 C 11.539681 10.017313 8.129490 7.329455 8.305320 27 C 12.807906 11.342024 9.366622 8.591025 9.503606 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120490 10.984757 8.704388 7.965586 8.641799 30 C 10.776040 9.613616 7.361239 6.589643 7.309069 31 C 14.455584 13.198266 11.002237 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328667 5.011341 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807309 3.849484 2.806214 2.180823 35 H 6.134110 6.767229 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686320 37 H 9.685362 7.907567 6.551032 5.711266 6.867078 38 H 11.509125 9.850295 8.174997 7.377835 8.443731 39 H 13.671029 12.122800 10.246622 9.478428 10.434582 40 H 12.512638 11.526284 9.154951 8.456389 9.010531 41 H 10.079008 9.078200 6.728447 5.978270 6.574100 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540781 5.715955 6.141022 5.526013 4.324297 23 C 6.509102 7.707571 8.309212 7.852087 6.713300 24 C 6.610696 7.702137 8.074537 7.452027 6.352282 25 C 7.919207 8.922280 9.174648 8.490773 7.467096 26 C 9.044078 10.082892 10.428291 9.813476 8.782214 27 C 10.272652 11.249271 11.504047 10.845094 9.869074 28 C 10.513966 11.390271 11.474954 10.722582 9.826282 29 C 9.569429 10.382291 10.353044 9.530200 8.674621 30 C 8.241178 9.110864 9.149733 8.345398 7.422198 31 C 11.876409 12.705141 12.728595 11.956569 11.112021 32 H 5.086617 5.350378 5.607454 5.499852 5.185701 33 H 4.359198 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370992 8.575971 9.255120 8.866910 7.742784 38 H 9.086597 10.192738 10.675477 10.149239 9.077159 39 H 11.152522 12.153069 12.468178 11.851681 10.865033 40 H 9.983475 10.699608 10.530725 9.644223 8.878214 41 H 7.577300 8.379313 8.305186 7.428201 6.543019 42 H 4.074024 5.032237 5.119571 4.191984 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860394 9.907003 10.068040 11.413891 33 H 4.677299 5.292445 6.633101 7.236828 8.683987 34 H 3.900065 4.641354 6.316110 6.645579 8.018839 35 H 6.055596 7.136325 9.255103 8.987702 10.027562 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868247 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494655 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114525 43 H 2.762208 3.465097 5.203449 5.370446 6.685025 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551584 13.803899 14.028652 13.026262 11.695783 33 H 9.538224 10.891132 11.453356 10.759522 9.389148 34 H 9.029698 10.313549 10.694857 9.862989 8.514578 35 H 11.277340 12.308053 12.226392 11.088001 9.938585 36 H 6.273537 7.347523 7.337418 6.239079 4.936966 37 H 2.890878 4.227554 5.280982 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324727 9.475664 9.584971 8.558937 7.270158 43 H 7.702343 8.952916 9.309843 8.492789 7.165693 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873942 4.171120 0.000000 34 H 12.084327 5.293167 3.905571 0.000000 35 H 13.437235 6.253931 7.399518 4.271843 0.000000 36 H 8.657388 6.852909 5.460122 4.524653 5.861398 37 H 6.615887 10.744236 7.243303 7.070903 10.186582 38 H 4.587020 12.549808 9.268195 8.943721 11.552479 39 H 2.679201 14.685625 11.606388 11.125639 13.273523 40 H 2.681504 13.369150 11.387851 10.377143 11.208269 41 H 4.603677 10.953877 8.965029 7.964027 9.080383 42 H 10.909969 4.599997 3.844975 4.543039 6.155046 43 H 10.686281 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630167 2.217914 0.000000 39 H 8.348695 4.668267 2.452870 0.000000 40 H 6.559980 6.341973 4.964681 4.310061 0.000000 41 H 4.127669 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500680 10.409208 8.892936 43 H 3.312478 6.035285 7.669795 9.776338 9.020970 41 42 43 41 H 0.000000 42 H 6.530407 0.000000 43 H 6.653082 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595264079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2384 1519. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1723 224. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000198 -0.000000092 -0.000000203 2 9 -0.000000652 0.000000809 0.000000303 3 9 0.000000026 0.000000037 0.000000063 4 8 -0.000000422 0.000000049 -0.000000213 5 1 -0.000000478 0.000000223 -0.000000102 6 7 -0.000000827 0.000000032 -0.000000439 7 7 -0.000000444 0.000000015 -0.000000311 8 7 -0.000000466 -0.000000071 -0.000000308 9 7 0.000000243 -0.000000144 0.000000010 10 7 0.000001276 -0.000000462 0.000000404 11 6 -0.000000672 0.000000079 -0.000000389 12 6 -0.000000676 -0.000000058 -0.000000501 13 6 -0.000000257 -0.000000112 -0.000000288 14 6 -0.000000232 0.000000084 -0.000000042 15 6 -0.000000271 0.000000319 0.000000046 16 6 -0.000000477 0.000000460 0.000000095 17 6 -0.000000523 0.000000517 0.000000221 18 6 -0.000000308 0.000000589 0.000000351 19 6 -0.000000059 0.000000507 0.000000385 20 6 -0.000000041 0.000000260 0.000000223 21 6 -0.000000024 -0.000000013 -0.000000044 22 6 0.000000019 -0.000000006 -0.000000032 23 6 0.000000020 -0.000000138 -0.000000110 24 6 0.000000236 -0.000000178 0.000000022 25 6 0.000000460 -0.000000235 0.000000087 26 6 0.000000470 -0.000000289 0.000000042 27 6 0.000000684 -0.000000325 0.000000112 28 6 0.000000881 -0.000000332 0.000000258 29 6 0.000000870 -0.000000321 0.000000314 30 6 0.000000653 -0.000000219 0.000000239 31 6 0.000001116 -0.000000441 0.000000272 32 1 -0.000000721 0.000000106 -0.000000373 33 1 -0.000000736 -0.000000056 -0.000000525 34 1 -0.000000608 0.000000438 0.000000011 35 1 -0.000000326 0.000000780 0.000000483 36 1 0.000000136 -0.000000028 0.000000063 37 1 -0.000000028 -0.000000191 -0.000000175 38 1 0.000000321 -0.000000309 -0.000000070 39 1 0.000000694 -0.000000408 0.000000070 40 1 0.000001030 -0.000000294 0.000000396 41 1 0.000000653 -0.000000180 0.000000248 42 1 -0.000000097 -0.000000153 -0.000000209 43 1 -0.000000246 -0.000000249 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000015 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 17 18 19 20 21 43 DE= -1.36D-12 DEPred=-1.93D-12 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00069 0.00346 0.00402 0.00536 0.00839 Eigenvalues --- 0.01232 0.01467 0.01484 0.01623 0.01735 Eigenvalues --- 0.01758 0.01778 0.01949 0.02009 0.02016 Eigenvalues --- 0.02018 0.02070 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02140 0.02160 0.02167 0.02232 Eigenvalues --- 0.02257 0.02321 0.02381 0.02426 0.02449 Eigenvalues --- 0.02510 0.03699 0.04630 0.04815 0.05483 Eigenvalues --- 0.05765 0.06330 0.06420 0.07234 0.07612 Eigenvalues --- 0.07803 0.08160 0.09464 0.12408 0.12943 Eigenvalues --- 0.15121 0.15365 0.15793 0.15955 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16031 0.16110 Eigenvalues --- 0.16231 0.17288 0.19076 0.19762 0.22046 Eigenvalues --- 0.22621 0.22789 0.23066 0.23409 0.23766 Eigenvalues --- 0.23983 0.24045 0.24357 0.24648 0.24914 Eigenvalues --- 0.25070 0.25097 0.25307 0.25743 0.25873 Eigenvalues --- 0.26530 0.27937 0.31078 0.32948 0.33511 Eigenvalues --- 0.34416 0.34617 0.35019 0.35087 0.35287 Eigenvalues --- 0.35383 0.35400 0.35472 0.35569 0.35692 Eigenvalues --- 0.35903 0.35973 0.36206 0.36595 0.38718 Eigenvalues --- 0.39059 0.39885 0.40424 0.41329 0.41941 Eigenvalues --- 0.42460 0.42749 0.44109 0.44647 0.44946 Eigenvalues --- 0.45456 0.45900 0.46100 0.46117 0.47993 Eigenvalues --- 0.48368 0.49629 0.50443 0.50608 0.50930 Eigenvalues --- 0.52317 0.53017 0.53445 0.54600 0.55178 Eigenvalues --- 0.58651 0.64551 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.27136648D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.88222276D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 -0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78509 -0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 -0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 -0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 -0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 -0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08805 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 -0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 -0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 0.00000 0.00000 0.00000 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-3.11643 0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04624 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09283 0.00000 0.00000 0.00004 0.00004 -3.09280 D80 0.04889 0.00000 0.00000 0.00004 0.00004 0.04892 D81 0.05837 0.00000 0.00000 0.00004 0.00004 0.05840 D82 -3.08310 0.00000 0.00000 0.00004 0.00004 -3.08306 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.202087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177817 5.329229 7.730224 2 9 0 -0.352471 7.442801 1.382450 3 9 0 2.911032 10.177850 4.807655 4 8 0 2.682626 5.922035 5.015282 5 1 0 1.733415 5.730351 4.977669 6 7 0 5.247893 6.055603 1.650991 7 7 0 4.962068 8.134395 2.519945 8 7 0 4.760493 7.181952 3.475031 9 7 0 1.860820 7.715371 8.756004 10 7 0 -0.062198 9.163209 15.993529 11 6 0 5.250025 7.406121 1.452431 12 6 0 4.932707 5.954854 2.932710 13 6 0 4.388214 7.547645 4.827110 14 6 0 2.872753 7.325374 5.117549 15 6 0 1.983342 8.111514 4.084756 16 6 0 1.174383 7.414401 3.177094 17 6 0 0.427000 8.132329 2.250374 18 6 0 0.410626 9.531591 2.233925 19 6 0 1.240639 10.206260 3.112166 20 6 0 2.017315 9.506974 3.996675 21 6 0 2.518051 7.838147 6.464916 22 6 0 2.178752 7.114526 7.595241 23 6 0 1.753537 5.487969 9.367563 24 6 0 1.629720 6.834936 9.746588 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077159 6.424795 12.166356 27 6 0 0.734981 6.895691 13.427241 28 6 0 0.578265 8.275885 13.638742 29 6 0 0.769168 9.174215 12.574580 30 6 0 1.110792 8.693118 11.318209 31 6 0 0.224919 8.765767 14.938111 32 1 0 5.475525 7.864041 0.499095 33 1 0 4.818620 5.044443 3.501857 34 1 0 1.149740 6.332857 3.137404 35 1 0 -0.289848 10.037290 1.571070 36 1 0 2.519137 8.914713 6.591568 37 1 0 1.607338 4.609553 9.979812 38 1 0 1.197263 5.356374 12.027554 39 1 0 0.589897 6.202772 14.248205 40 1 0 0.648632 10.239215 12.738138 41 1 0 1.258539 9.380718 10.494317 42 1 0 4.640095 8.596531 4.962892 43 1 0 4.957689 6.938578 5.532858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152885 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495443 4.603904 0.969103 0.000000 6 N 6.849091 5.775855 5.693712 4.232834 4.850168 7 N 6.539726 5.478733 3.689996 4.039443 4.716359 8 N 5.311258 5.530762 3.764545 2.877029 3.678080 9 N 2.616560 7.703392 4.770348 4.228998 4.269936 10 N 9.380794 14.714880 11.618665 11.771201 11.677239 11 C 7.291271 5.603053 4.940738 4.635511 5.253766 12 C 5.567492 5.705295 5.043440 3.066112 3.803647 13 C 4.270280 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107427 2.356445 3.648470 2.807292 2.527966 17 C 6.399335 1.355107 4.110263 4.197376 3.861911 18 C 7.140876 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486381 6.642857 4.471462 4.396626 24 C 2.575517 8.617272 6.099991 4.932266 4.896268 25 C 4.011059 9.847841 7.101515 6.395432 6.336178 26 C 4.700105 10.925786 8.461619 7.346302 7.251906 27 C 6.082071 12.106150 9.476552 8.689211 8.587791 28 C 6.793521 12.319780 9.329918 9.183300 9.101005 29 C 6.343185 11.380669 8.119113 8.448726 8.396607 30 C 5.032686 10.120461 6.916113 7.062326 7.026243 31 C 8.220538 13.632298 10.575223 10.610828 10.521393 32 H 8.342025 5.909593 5.522139 5.653992 6.213989 33 H 4.993399 6.081462 5.629909 2.760995 3.488120 34 H 4.812297 2.562904 4.547071 2.458646 2.022441 35 H 8.135747 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261899 7.710821 5.246466 5.127720 38 H 4.407865 10.957786 8.849327 7.190148 7.080126 39 H 6.765253 12.959683 10.502995 9.471283 9.352735 40 H 7.178132 11.737708 8.247108 9.078419 9.040547 41 H 4.989974 9.453940 5.975306 6.634028 6.632050 42 H 4.939251 6.251109 2.348260 3.314719 4.082156 43 H 3.891800 6.758545 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815179 14.346694 13 C 3.612889 2.448795 1.449290 4.674619 12.128690 14 C 4.389832 3.430349 2.506391 3.796639 11.413962 15 C 4.561499 3.364813 2.991390 4.689617 12.128858 16 C 4.557280 3.911112 3.605965 5.629033 12.994171 17 C 5.283281 4.543073 4.602408 6.674798 13.790444 18 C 5.985102 4.769653 5.097301 6.923817 13.772653 19 C 5.951560 4.300278 4.654834 6.200167 12.989029 20 C 5.277388 3.568792 3.633575 5.087785 12.180602 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877552 4.862722 1.345164 8.930297 23 C 8.489889 8.011749 6.828858 2.312322 7.791515 24 C 8.901529 8.063343 7.018161 1.345298 6.878061 25 C 10.325226 9.372765 8.383129 2.446082 5.402306 26 C 11.318314 10.538904 9.469919 3.729639 4.841931 27 C 12.639311 11.763153 10.739329 4.874407 3.516101 28 C 13.055314 11.952631 11.044851 5.079394 2.596645 29 C 12.211040 10.943369 10.134179 4.231010 3.518594 30 C 10.840996 9.620497 8.781764 2.843136 4.843089 31 C 14.461079 13.306016 12.429083 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505506 33 H 2.152307 3.245387 2.138468 6.594582 14.029558 34 H 4.368197 4.261530 3.724579 5.829721 13.219669 35 H 6.821055 5.666039 6.106059 7.851112 14.450715 36 H 6.326920 4.811957 4.211763 2.560583 9.753046 37 H 9.204018 8.906646 7.672796 3.347844 7.725797 38 H 11.161074 10.596499 9.443251 4.087567 5.639787 39 H 13.431619 12.664878 11.593703 5.836734 3.497938 40 H 12.711437 11.289264 10.585812 4.867913 3.501520 41 H 10.255522 8.880318 8.146694 2.481502 5.659770 42 H 4.218343 2.507036 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536814 11.814139 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831076 2.579234 1.573445 0.000000 16 C 4.425539 4.039183 3.615110 2.580262 1.401510 17 C 4.942232 5.050581 4.761580 3.854034 2.405741 18 C 5.343045 5.807801 5.146053 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537897 3.568174 2.581677 3.654542 23 C 8.863073 7.192527 5.639105 4.763542 5.902868 24 C 9.067850 7.623201 5.684936 4.818056 5.814726 25 C 10.432740 9.049766 7.005344 6.189095 7.091688 26 C 11.539671 10.017301 8.129478 7.329454 8.305327 27 C 12.807898 11.342013 9.366611 8.591024 9.503614 28 C 13.080061 11.788446 9.627611 8.875747 9.658152 29 C 12.120496 10.984762 8.704396 7.965588 8.641798 30 C 10.776047 9.613621 7.361248 6.589645 7.309067 31 C 14.455584 13.198263 11.002235 10.272741 11.014328 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405805 4.217286 34 H 4.561071 3.807311 3.849485 2.806214 2.180823 35 H 6.134111 6.767232 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685360 7.907563 6.551030 5.711266 6.867081 38 H 11.509108 9.850274 8.174975 7.377832 8.443741 39 H 13.671016 12.122784 10.246606 9.478426 10.434591 40 H 12.512651 11.526295 9.154965 8.456392 9.010527 41 H 10.079022 9.078213 6.728466 5.978274 6.574092 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540782 5.715957 6.141024 5.526015 4.324298 23 C 6.509106 7.707576 8.309217 7.852091 6.713302 24 C 6.610700 7.702142 8.074542 7.452031 6.352284 25 C 7.919211 8.922286 9.174654 8.490778 7.467099 26 C 9.044092 10.082911 10.428309 9.813489 8.782221 27 C 10.272665 11.249289 11.504065 10.845107 9.869081 28 C 10.513971 11.390277 11.474962 10.722588 9.826286 29 C 9.569424 10.382285 10.353039 9.530198 8.674621 30 C 8.241172 9.110856 9.149726 8.345394 7.422197 31 C 11.876413 12.705147 12.728602 11.956575 11.112025 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359201 5.512493 6.416584 6.292708 5.292102 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370996 8.575976 9.255125 8.866914 7.742787 38 H 9.086618 10.192766 10.675505 10.149257 9.077168 39 H 11.152541 12.153094 12.468204 11.851698 10.865043 40 H 9.983464 10.699593 10.530711 9.644216 8.878212 41 H 7.577284 8.379292 8.305166 7.428189 6.543014 42 H 4.074023 5.032237 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515714 1.405306 27 C 7.248554 6.012037 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860393 9.907000 10.068038 11.413890 33 H 4.677299 5.292443 6.633096 7.236823 8.683982 34 H 3.900065 4.641356 6.316114 6.645583 8.018843 35 H 6.055597 7.136327 9.255109 8.987708 10.027569 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232705 4.868245 2.720718 2.752448 2.169527 39 H 8.183631 6.900557 5.068103 4.663199 3.411362 40 H 6.972314 6.209214 5.929244 4.636920 3.411843 41 H 4.494659 3.793027 4.082657 2.679157 2.152291 42 H 2.708190 3.896641 6.115268 5.920247 7.114522 43 H 2.762208 3.465094 5.203443 5.370441 6.685020 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551575 13.803892 14.028652 13.026269 11.695790 33 H 9.538210 10.891119 11.453351 10.759525 9.389152 34 H 9.029712 10.313562 10.694860 9.862983 8.514571 35 H 11.277363 12.308075 12.226400 11.087995 9.938577 36 H 6.273535 7.347522 7.337420 6.239083 4.936970 37 H 2.890877 4.227553 5.280980 5.317094 4.325895 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324713 9.475652 9.584969 8.558947 7.270169 43 H 7.702323 8.952898 9.309838 8.492798 7.165704 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873937 4.171120 0.000000 34 H 12.084330 5.293167 3.905575 0.000000 35 H 13.437244 6.253932 7.399521 4.271843 0.000000 36 H 8.657390 6.852910 5.460122 4.524652 5.861397 37 H 6.615884 10.744234 7.243298 7.070906 10.186588 38 H 4.587020 12.549792 9.268174 8.943743 11.552512 39 H 2.679201 14.685613 11.606370 11.125657 13.273554 40 H 2.681504 13.369163 11.387860 10.377130 11.208252 41 H 4.603677 10.953891 8.965041 7.964010 9.080359 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686277 5.144260 2.780658 4.539337 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630163 2.217916 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559986 6.341970 4.964682 4.310061 0.000000 41 H 4.127676 4.811485 4.306961 4.963678 2.478657 42 H 2.693008 7.089647 8.500656 10.409190 8.892954 43 H 3.312478 6.035280 7.669762 9.776313 9.020988 41 42 43 41 H 0.000000 42 H 6.530431 0.000000 43 H 6.653107 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594076559 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2325 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 964. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 740 631. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000188 -0.000000078 -0.000000193 2 9 -0.000000671 0.000000791 0.000000289 3 9 0.000000053 0.000000065 0.000000109 4 8 -0.000000428 0.000000093 -0.000000204 5 1 -0.000000488 0.000000213 -0.000000108 6 7 -0.000000831 0.000000042 -0.000000502 7 7 -0.000000454 0.000000027 -0.000000285 8 7 -0.000000456 -0.000000041 -0.000000344 9 7 0.000000231 -0.000000098 0.000000047 10 7 0.000001284 -0.000000471 0.000000385 11 6 -0.000000667 0.000000017 -0.000000349 12 6 -0.000000674 -0.000000025 -0.000000485 13 6 -0.000000257 -0.000000109 -0.000000275 14 6 -0.000000250 0.000000072 -0.000000113 15 6 -0.000000290 0.000000241 0.000000044 16 6 -0.000000443 0.000000439 0.000000137 17 6 -0.000000472 0.000000643 0.000000253 18 6 -0.000000307 0.000000601 0.000000380 19 6 -0.000000154 0.000000442 0.000000280 20 6 -0.000000022 0.000000250 0.000000227 21 6 -0.000000014 0.000000006 -0.000000042 22 6 0.000000009 -0.000000078 -0.000000009 23 6 0.000000011 -0.000000148 -0.000000132 24 6 0.000000245 -0.000000179 0.000000007 25 6 0.000000461 -0.000000230 0.000000068 26 6 0.000000471 -0.000000292 0.000000030 27 6 0.000000679 -0.000000376 0.000000097 28 6 0.000000886 -0.000000353 0.000000250 29 6 0.000000885 -0.000000286 0.000000287 30 6 0.000000670 -0.000000232 0.000000208 31 6 0.000001091 -0.000000403 0.000000360 32 1 -0.000000725 0.000000102 -0.000000362 33 1 -0.000000732 -0.000000069 -0.000000527 34 1 -0.000000609 0.000000441 0.000000009 35 1 -0.000000302 0.000000764 0.000000500 36 1 0.000000131 -0.000000014 0.000000079 37 1 -0.000000020 -0.000000182 -0.000000186 38 1 0.000000308 -0.000000303 -0.000000071 39 1 0.000000685 -0.000000409 0.000000074 40 1 0.000001036 -0.000000281 0.000000402 41 1 0.000000661 -0.000000180 0.000000257 42 1 -0.000000101 -0.000000158 -0.000000211 43 1 -0.000000243 -0.000000254 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001284 RMS 0.000000399 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 0.000000011 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 5.91D-12 DEPred=-2.20D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00070 0.00344 0.00403 0.00528 0.00845 Eigenvalues --- 0.01237 0.01467 0.01484 0.01623 0.01735 Eigenvalues --- 0.01758 0.01778 0.01949 0.02012 0.02018 Eigenvalues --- 0.02019 0.02072 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02138 0.02160 0.02167 0.02228 Eigenvalues --- 0.02251 0.02320 0.02381 0.02426 0.02449 Eigenvalues --- 0.02512 0.03697 0.04633 0.04816 0.05482 Eigenvalues --- 0.05766 0.06349 0.06434 0.07237 0.07611 Eigenvalues --- 0.07804 0.08160 0.09469 0.12409 0.12943 Eigenvalues --- 0.15099 0.15396 0.15791 0.15953 0.15985 Eigenvalues --- 0.15994 0.16004 0.16007 0.16032 0.16110 Eigenvalues --- 0.16235 0.17269 0.19077 0.19800 0.22046 Eigenvalues --- 0.22635 0.22782 0.23065 0.23404 0.23767 Eigenvalues --- 0.23984 0.24043 0.24362 0.24637 0.24912 Eigenvalues --- 0.25068 0.25100 0.25310 0.25738 0.25866 Eigenvalues --- 0.26539 0.27952 0.31096 0.32952 0.33509 Eigenvalues --- 0.34417 0.34613 0.35021 0.35086 0.35288 Eigenvalues --- 0.35383 0.35400 0.35471 0.35569 0.35691 Eigenvalues --- 0.35903 0.35971 0.36209 0.36597 0.38737 Eigenvalues --- 0.39065 0.39887 0.40409 0.41333 0.41942 Eigenvalues --- 0.42464 0.42692 0.44111 0.44661 0.44945 Eigenvalues --- 0.45442 0.45896 0.46100 0.46111 0.48082 Eigenvalues --- 0.48351 0.49629 0.50442 0.50620 0.50920 Eigenvalues --- 0.52317 0.53017 0.53457 0.54585 0.55183 Eigenvalues --- 0.58661 0.64555 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.67389662D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.96569351D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 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2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 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D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 -0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 0.12300 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-3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09280 -0.00000 0.00000 -0.00004 -0.00004 -3.09284 D80 0.04892 -0.00000 0.00000 -0.00004 -0.00004 0.04889 D81 0.05840 -0.00000 0.00000 -0.00004 -0.00004 0.05836 D82 -3.08306 -0.00000 0.00000 -0.00004 -0.00004 -3.08310 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.270882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177829 5.329229 7.730226 2 9 0 -0.352473 7.442782 1.382457 3 9 0 2.911021 10.177851 4.807653 4 8 0 2.682637 5.922034 5.015284 5 1 0 1.733426 5.730346 4.977672 6 7 0 5.247894 6.055615 1.650987 7 7 0 4.962065 8.134406 2.519942 8 7 0 4.760494 7.181962 3.475028 9 7 0 1.860823 7.715370 8.756005 10 7 0 -0.062202 9.163213 15.993527 11 6 0 5.250022 7.406133 1.452427 12 6 0 4.932711 5.954864 2.932707 13 6 0 4.388217 7.547653 4.827108 14 6 0 2.872757 7.325375 5.117549 15 6 0 1.983340 8.111509 4.084757 16 6 0 1.174383 7.414390 3.177098 17 6 0 0.426995 8.132314 2.250378 18 6 0 0.410614 9.531576 2.233928 19 6 0 1.240624 10.206250 3.112167 20 6 0 2.017306 9.506970 3.996675 21 6 0 2.518055 7.838147 6.464917 22 6 0 2.178758 7.114525 7.595243 23 6 0 1.753546 5.487968 9.367565 24 6 0 1.629724 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077117 6.424793 12.166347 27 6 0 0.734937 6.895689 13.427231 28 6 0 0.578264 8.275887 13.638740 29 6 0 0.769209 9.174219 12.574588 30 6 0 1.110834 8.693121 11.318218 31 6 0 0.224916 8.765770 14.938109 32 1 0 5.475518 7.864054 0.499091 33 1 0 4.818628 5.044452 3.501853 34 1 0 1.149747 6.332847 3.137408 35 1 0 -0.289864 10.037271 1.571075 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607352 4.609552 9.979814 38 1 0 1.197184 5.356369 12.027537 39 1 0 0.589818 6.202769 14.248187 40 1 0 0.648706 10.239222 12.738153 41 1 0 1.258614 9.380723 10.494333 42 1 0 4.640092 8.596541 4.962889 43 1 0 4.957696 6.938590 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849094 5.775851 5.693711 4.232834 4.850167 7 N 6.539729 5.478735 3.689996 4.039445 4.716359 8 N 5.311261 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714874 11.618662 11.771201 11.677239 11 C 7.291273 5.603052 4.940737 4.635511 5.253766 12 C 5.567494 5.705291 5.043439 3.066112 3.803645 13 C 4.270283 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527964 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994319 23 C 1.698850 8.486376 6.642857 4.471462 4.396625 24 C 2.575517 8.617267 6.099991 4.932266 4.896267 25 C 4.011060 9.847835 7.101514 6.395432 6.336177 26 C 4.700105 10.925764 8.461620 7.346302 7.251899 27 C 6.082072 12.106129 9.476552 8.689211 8.587785 28 C 6.793522 12.319774 9.329915 9.183300 9.101004 29 C 6.343185 11.380679 8.119108 8.448726 8.396613 30 C 5.032686 10.120473 6.916108 7.062326 7.026249 31 C 8.220539 13.632292 10.575220 10.610828 10.521393 32 H 8.342027 5.909593 5.522138 5.653992 6.213988 33 H 4.993401 6.081457 5.629908 2.760993 3.488117 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135744 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261893 7.710821 5.246466 5.127719 38 H 4.407866 10.957750 8.849330 7.190148 7.080114 39 H 6.765254 12.959651 10.502997 9.471283 9.352725 40 H 7.178132 11.737729 8.247100 9.078419 9.040556 41 H 4.989975 9.453968 5.975298 6.634029 6.632062 42 H 4.939253 6.251109 2.348261 3.314719 4.082156 43 H 3.891804 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689616 12.128855 16 C 4.557277 3.911113 3.605964 5.629031 12.994167 17 C 5.283277 4.543074 4.602407 6.674795 13.790439 18 C 5.985099 4.769653 5.097301 6.923814 13.772646 19 C 5.951558 4.300278 4.654834 6.200165 12.989023 20 C 5.277386 3.568792 3.633574 5.087783 12.180598 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773113 5.877553 4.862724 1.345164 8.930296 23 C 8.489892 8.011752 6.828861 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372767 8.383132 2.446081 5.402306 26 C 11.318324 10.538915 9.469931 3.729640 4.841931 27 C 12.639320 11.763162 10.739339 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079394 2.596645 29 C 12.211034 10.943361 10.134172 4.231009 3.518595 30 C 10.840990 9.620489 8.781757 2.843135 4.843089 31 C 14.461081 13.306016 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368194 4.261531 3.724578 5.829720 13.219666 35 H 6.821052 5.666040 6.106059 7.851109 14.450707 36 H 6.326919 4.811957 4.211762 2.560583 9.753044 37 H 9.204021 8.906648 7.672799 3.347844 7.725800 38 H 11.161092 10.596517 9.443272 4.087569 5.639787 39 H 13.431633 12.664892 11.593719 5.836735 3.497938 40 H 12.711426 11.289250 10.585799 4.867911 3.501520 41 H 10.255509 8.880302 8.146678 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343044 5.807798 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863075 7.192530 5.639108 4.763542 5.902866 24 C 9.067852 7.623204 5.684939 4.818056 5.814724 25 C 10.432741 9.049769 7.005346 6.189095 7.091686 26 C 11.539681 10.017312 8.129490 7.329455 8.305320 27 C 12.807906 11.342023 9.366622 8.591025 9.503607 28 C 13.080062 11.788448 9.627612 8.875746 9.658149 29 C 12.120489 10.984756 8.704388 7.965586 8.641799 30 C 10.776040 9.613615 7.361239 6.589643 7.309069 31 C 14.455584 13.198265 11.002237 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807308 3.849484 2.806214 2.180823 35 H 6.134110 6.767229 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911295 2.196310 2.686321 37 H 9.685362 7.907566 6.551032 5.711266 6.867079 38 H 11.509126 9.850294 8.174998 7.377836 8.443731 39 H 13.671029 12.122800 10.246622 9.478428 10.434582 40 H 12.512638 11.526283 9.154950 8.456389 9.010531 41 H 10.079008 9.078199 6.728446 5.978270 6.574100 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020983 4.298916 3.021247 22 C 4.540781 5.715955 6.141023 5.526014 4.324297 23 C 6.509103 7.707572 8.309212 7.852088 6.713300 24 C 6.610697 7.702137 8.074538 7.452028 6.352282 25 C 7.919207 8.922280 9.174648 8.490774 7.467097 26 C 9.044078 10.082892 10.428291 9.813477 8.782215 27 C 10.272653 11.249272 11.504047 10.845095 9.869075 28 C 10.513967 11.390272 11.474955 10.722582 9.826282 29 C 9.569429 10.382292 10.353045 9.530201 8.674621 30 C 8.241179 9.110865 9.149734 8.345399 7.422198 31 C 11.876409 12.705141 12.728596 11.956569 11.112021 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359196 5.512488 6.416580 6.292705 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880104 3.925418 2.708519 37 H 7.370993 8.575971 9.255120 8.866911 7.742785 38 H 9.086597 10.192738 10.675478 10.149240 9.077160 39 H 11.152522 12.153069 12.468179 11.851682 10.865034 40 H 9.983476 10.699609 10.530726 9.644224 8.878214 41 H 7.577301 8.379314 8.305188 7.428202 6.543020 42 H 4.074023 5.032237 5.119571 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806722 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907002 10.068040 11.413892 33 H 4.677298 5.292443 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136326 9.255104 8.987703 10.027563 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972310 6.209212 5.929245 4.636920 3.411843 41 H 4.494655 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114525 43 H 2.762208 3.465096 5.203449 5.370446 6.685025 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551584 13.803899 14.028653 13.026262 11.695783 33 H 9.538223 10.891131 11.453355 10.759520 9.389147 34 H 9.029699 10.313550 10.694857 9.862990 8.514579 35 H 11.277341 12.308054 12.226393 11.088003 9.938586 36 H 6.273537 7.347523 7.337418 6.239079 4.936965 37 H 2.890878 4.227554 5.280982 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324727 9.475664 9.584971 8.558937 7.270158 43 H 7.702343 8.952915 9.309842 8.492788 7.165692 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873940 4.171120 0.000000 34 H 12.084327 5.293167 3.905569 0.000000 35 H 13.437236 6.253932 7.399516 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615887 10.744236 7.243301 7.070903 10.186583 38 H 4.587020 12.549809 9.268195 8.943721 11.552479 39 H 2.679201 14.685625 11.606387 11.125639 13.273524 40 H 2.681504 13.369150 11.387850 10.377143 11.208271 41 H 4.603677 10.953877 8.965027 7.964028 9.080384 42 H 10.909969 4.599996 3.844975 4.543039 6.155045 43 H 10.686280 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630167 2.217914 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559979 6.341973 4.964681 4.310061 0.000000 41 H 4.127668 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089650 8.500681 10.409208 8.892935 43 H 3.312478 6.035285 7.669795 9.776338 9.020969 41 42 43 41 H 0.000000 42 H 6.530406 0.000000 43 H 6.653081 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595227699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3279 1810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3227 1001. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 -0.000000084 -0.000000291 2 9 -0.000000663 0.000000808 0.000000304 3 9 0.000000063 0.000000029 0.000000084 4 8 -0.000000468 0.000000073 -0.000000197 5 1 -0.000000437 0.000000227 -0.000000093 6 7 -0.000000803 0.000000000 -0.000000474 7 7 -0.000000449 -0.000000061 -0.000000284 8 7 -0.000000464 -0.000000058 -0.000000333 9 7 0.000000261 -0.000000055 -0.000000041 10 7 0.000001253 -0.000000432 0.000000486 11 6 -0.000000673 0.000000149 -0.000000425 12 6 -0.000000696 -0.000000019 -0.000000435 13 6 -0.000000245 -0.000000131 -0.000000278 14 6 -0.000000204 0.000000062 -0.000000100 15 6 -0.000000307 0.000000414 0.000000028 16 6 -0.000000479 0.000000449 0.000000087 17 6 -0.000000488 0.000000577 0.000000220 18 6 -0.000000207 0.000000789 0.000000440 19 6 -0.000000043 0.000000057 0.000000401 20 6 -0.000000198 0.000000408 0.000000112 21 6 -0.000000021 -0.000000013 -0.000000061 22 6 0.000000019 -0.000000015 -0.000000061 23 6 0.000000013 -0.000000199 -0.000000065 24 6 0.000000205 -0.000000175 0.000000076 25 6 0.000000457 -0.000000213 0.000000106 26 6 0.000000458 -0.000000324 0.000000104 27 6 0.000000666 -0.000000169 0.000000187 28 6 0.000000860 -0.000000310 0.000000332 29 6 0.000000833 -0.000000391 0.000000437 30 6 0.000000644 -0.000000167 0.000000269 31 6 0.000001202 -0.000000559 -0.000000036 32 1 -0.000000719 0.000000103 -0.000000382 33 1 -0.000000736 -0.000000044 -0.000000527 34 1 -0.000000610 0.000000451 0.000000025 35 1 -0.000000328 0.000000741 0.000000495 36 1 0.000000141 -0.000000019 0.000000059 37 1 -0.000000035 -0.000000243 -0.000000138 38 1 0.000000344 -0.000000326 -0.000000083 39 1 0.000000715 -0.000000401 0.000000037 40 1 0.000001025 -0.000000327 0.000000368 41 1 0.000000642 -0.000000181 0.000000228 42 1 -0.000000097 -0.000000176 -0.000000205 43 1 -0.000000253 -0.000000242 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001253 RMS 0.000000404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000049 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -6.82D-12 DEPred=-2.27D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00326 0.00403 0.00547 0.00838 Eigenvalues --- 0.01234 0.01468 0.01485 0.01622 0.01735 Eigenvalues --- 0.01758 0.01781 0.01949 0.02011 0.02016 Eigenvalues --- 0.02018 0.02066 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02143 0.02160 0.02166 0.02234 Eigenvalues --- 0.02269 0.02324 0.02381 0.02425 0.02449 Eigenvalues --- 0.02513 0.03705 0.04626 0.04815 0.05484 Eigenvalues --- 0.05760 0.06326 0.06423 0.07220 0.07611 Eigenvalues --- 0.07785 0.08159 0.09467 0.12338 0.12904 Eigenvalues --- 0.15123 0.15370 0.15787 0.15953 0.15985 Eigenvalues --- 0.15994 0.16004 0.16006 0.16032 0.16108 Eigenvalues --- 0.16237 0.17283 0.19094 0.19756 0.22045 Eigenvalues --- 0.22627 0.22780 0.23063 0.23386 0.23766 Eigenvalues --- 0.23982 0.24046 0.24370 0.24630 0.24916 Eigenvalues --- 0.25068 0.25095 0.25316 0.25746 0.25881 Eigenvalues --- 0.26536 0.27949 0.31105 0.32991 0.33493 Eigenvalues --- 0.34416 0.34610 0.35021 0.35101 0.35288 Eigenvalues --- 0.35384 0.35401 0.35479 0.35569 0.35698 Eigenvalues --- 0.35893 0.35971 0.36179 0.36589 0.38725 Eigenvalues --- 0.39065 0.39886 0.40517 0.41317 0.41943 Eigenvalues --- 0.42427 0.42715 0.44112 0.44646 0.44937 Eigenvalues --- 0.45443 0.45894 0.46088 0.46103 0.48100 Eigenvalues --- 0.48406 0.49572 0.50430 0.50637 0.50938 Eigenvalues --- 0.52323 0.53023 0.53494 0.54604 0.55217 Eigenvalues --- 0.58649 0.64533 1.25635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.59260107D-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: 0.22182 0.77818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 -0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 -0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 0.00000 2.57722 R10 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 -0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 -0.00000 0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 -0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.085838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177820 5.329229 7.730224 2 9 0 -0.352471 7.442797 1.382452 3 9 0 2.911030 10.177850 4.807654 4 8 0 2.682628 5.922035 5.015283 5 1 0 1.733417 5.730350 4.977670 6 7 0 5.247893 6.055606 1.650990 7 7 0 4.962068 8.134398 2.519944 8 7 0 4.760493 7.181954 3.475030 9 7 0 1.860820 7.715370 8.756005 10 7 0 -0.062199 9.163211 15.993529 11 6 0 5.250024 7.406124 1.452430 12 6 0 4.932707 5.954856 2.932709 13 6 0 4.388215 7.547646 4.827110 14 6 0 2.872754 7.325374 5.117549 15 6 0 1.983342 8.111513 4.084756 16 6 0 1.174383 7.414398 3.177095 17 6 0 0.426999 8.132326 2.250374 18 6 0 0.410624 9.531587 2.233925 19 6 0 1.240636 10.206258 3.112166 20 6 0 2.017313 9.506973 3.996675 21 6 0 2.518052 7.838147 6.464917 22 6 0 2.178753 7.114526 7.595242 23 6 0 1.753539 5.487969 9.367564 24 6 0 1.629721 6.834936 9.746588 25 6 0 1.268528 7.314004 11.095110 26 6 0 1.077150 6.424795 12.166354 27 6 0 0.734972 6.895691 13.427239 28 6 0 0.578265 8.275885 13.638741 29 6 0 0.769177 9.174216 12.574582 30 6 0 1.110801 8.693118 11.318211 31 6 0 0.224918 8.765768 14.938111 32 1 0 5.475524 7.864045 0.499094 33 1 0 4.818621 5.044445 3.501855 34 1 0 1.149742 6.332855 3.137405 35 1 0 -0.289851 10.037286 1.571071 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607341 4.609552 9.979812 38 1 0 1.197246 5.356373 12.027551 39 1 0 0.589880 6.202772 14.248201 40 1 0 0.648648 10.239217 12.738141 41 1 0 1.258555 9.380719 10.494320 42 1 0 4.640094 8.596533 4.962892 43 1 0 4.957691 6.938581 5.532858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152885 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849092 5.775854 5.693712 4.232834 4.850168 7 N 6.539727 5.478734 3.689996 4.039444 4.716359 8 N 5.311259 5.530761 3.764544 2.877029 3.678080 9 N 2.616560 7.703391 4.770348 4.228998 4.269935 10 N 9.380794 14.714879 11.618664 11.771201 11.677239 11 C 7.291271 5.603052 4.940738 4.635511 5.253767 12 C 5.567492 5.705293 5.043439 3.066112 3.803646 13 C 4.270280 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107426 2.356445 3.648470 2.807292 2.527965 17 C 6.399334 1.355107 4.110263 4.197376 3.861911 18 C 7.140875 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486380 6.642857 4.471462 4.396626 24 C 2.575517 8.617271 6.099991 4.932266 4.896268 25 C 4.011059 9.847840 7.101515 6.395432 6.336178 26 C 4.700105 10.925781 8.461619 7.346302 7.251905 27 C 6.082071 12.106146 9.476552 8.689211 8.587790 28 C 6.793521 12.319779 9.329917 9.183300 9.101004 29 C 6.343185 11.380671 8.119112 8.448726 8.396608 30 C 5.032686 10.120464 6.916112 7.062326 7.026244 31 C 8.220538 13.632297 10.575222 10.610828 10.521393 32 H 8.342025 5.909593 5.522139 5.653992 6.213989 33 H 4.993399 6.081460 5.629908 2.760994 3.488119 34 H 4.812297 2.562904 4.547071 2.458646 2.022440 35 H 8.135747 2.602090 4.554214 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261898 7.710821 5.246466 5.127720 38 H 4.407865 10.957779 8.849328 7.190148 7.080124 39 H 6.765254 12.959676 10.502996 9.471283 9.352733 40 H 7.178132 11.737712 8.247106 9.078418 9.040548 41 H 4.989974 9.453946 5.975304 6.634028 6.632052 42 H 4.939251 6.251109 2.348260 3.314719 4.082156 43 H 3.891801 6.758545 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346694 13 C 3.612889 2.448795 1.449290 4.674620 12.128690 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689617 12.128857 16 C 4.557279 3.911112 3.605964 5.629033 12.994170 17 C 5.283279 4.543073 4.602407 6.674797 13.790443 18 C 5.985100 4.769653 5.097301 6.923816 13.772652 19 C 5.951559 4.300278 4.654834 6.200167 12.989027 20 C 5.277387 3.568792 3.633574 5.087785 12.180601 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489890 8.011750 6.828859 2.312322 7.791516 24 C 8.901530 8.063344 7.018162 1.345298 6.878061 25 C 10.325226 9.372766 8.383130 2.446082 5.402306 26 C 11.318316 10.538907 9.469922 3.729639 4.841931 27 C 12.639313 11.763155 10.739331 4.874407 3.516101 28 C 13.055315 11.952631 11.044851 5.079394 2.596645 29 C 12.211039 10.943367 10.134177 4.231010 3.518594 30 C 10.840994 9.620495 8.781763 2.843136 4.843089 31 C 14.461079 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029559 34 H 4.368196 4.261531 3.724578 5.829721 13.219668 35 H 6.821054 5.666039 6.106059 7.851112 14.450713 36 H 6.326920 4.811957 4.211763 2.560583 9.753045 37 H 9.204019 8.906647 7.672797 3.347844 7.725798 38 H 11.161079 10.596503 9.443256 4.087568 5.639787 39 H 13.431622 12.664881 11.593707 5.836734 3.497938 40 H 12.711434 11.289260 10.585809 4.867913 3.501520 41 H 10.255519 8.880315 8.146690 2.481501 5.659770 42 H 4.218343 2.507035 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814140 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164365 5.633650 4.462791 3.871029 2.426005 20 C 4.619217 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568174 2.581677 3.654542 23 C 8.863073 7.192527 5.639105 4.763542 5.902868 24 C 9.067850 7.623202 5.684937 4.818056 5.814726 25 C 10.432740 9.049767 7.005344 6.189095 7.091688 26 C 11.539673 10.017304 8.129480 7.329454 8.305326 27 C 12.807900 11.342016 9.366614 8.591024 9.503612 28 C 13.080061 11.788447 9.627611 8.875746 9.658152 29 C 12.120495 10.984761 8.704394 7.965588 8.641798 30 C 10.776045 9.613620 7.361246 6.589644 7.309067 31 C 14.455584 13.198264 11.002236 10.272741 11.014327 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685360 7.907564 6.551030 5.711267 6.867080 38 H 11.509112 9.850279 8.174980 7.377833 8.443739 39 H 13.671019 12.122788 10.246609 9.478427 10.434589 40 H 12.512647 11.526292 9.154962 8.456391 9.010527 41 H 10.079019 9.078210 6.728461 5.978273 6.574094 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540782 5.715957 6.141024 5.526015 4.324298 23 C 6.509106 7.707575 8.309216 7.852091 6.713302 24 C 6.610699 7.702141 8.074542 7.452030 6.352284 25 C 7.919211 8.922285 9.174653 8.490777 7.467099 26 C 9.044089 10.082907 10.428306 9.813487 8.782220 27 C 10.272663 11.249285 11.504061 10.845104 9.869080 28 C 10.513970 11.390276 11.474960 10.722587 9.826285 29 C 9.569425 10.382287 10.353040 9.530199 8.674621 30 C 8.241173 9.110858 9.149728 8.345396 7.422197 31 C 11.876412 12.705146 12.728601 11.956574 11.112024 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359199 5.512491 6.416583 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370996 8.575975 9.255124 8.866913 7.742786 38 H 9.086614 10.192761 10.675499 10.149254 9.077167 39 H 11.152537 12.153089 12.468198 11.851695 10.865041 40 H 9.983466 10.699597 10.530714 9.644218 8.878212 41 H 7.577287 8.379297 8.305171 7.428192 6.543015 42 H 4.074023 5.032237 5.119571 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515714 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633097 7.236824 8.683983 34 H 3.900065 4.641356 6.316113 6.645582 8.018842 35 H 6.055597 7.136327 9.255109 8.987707 10.027568 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858777 3.505364 1.080665 2.237683 2.944952 38 H 6.232706 4.868246 2.720718 2.752448 2.169527 39 H 8.183631 6.900557 5.068103 4.663199 3.411362 40 H 6.972313 6.209213 5.929244 4.636920 3.411843 41 H 4.494658 3.793026 4.082658 2.679157 2.152291 42 H 2.708190 3.896642 6.115269 5.920247 7.114523 43 H 2.762208 3.465095 5.203444 5.370442 6.685021 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551577 13.803894 14.028652 13.026267 11.695788 33 H 9.538213 10.891122 11.453352 10.759524 9.389151 34 H 9.029709 10.313559 10.694859 9.862984 8.514573 35 H 11.277358 12.308071 12.226399 11.087997 9.938579 36 H 6.273536 7.347522 7.337419 6.239082 4.936969 37 H 2.890878 4.227553 5.280981 5.317095 4.325896 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324716 9.475655 9.584970 8.558945 7.270167 43 H 7.702328 8.952902 9.309839 8.492796 7.165701 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873938 4.171120 0.000000 34 H 12.084329 5.293167 3.905573 0.000000 35 H 13.437243 6.253932 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615885 10.744234 7.243299 7.070906 10.186587 38 H 4.587020 12.549796 9.268179 8.943739 11.552505 39 H 2.679201 14.685615 11.606374 11.125653 13.273547 40 H 2.681504 13.369160 11.387858 10.377133 11.208256 41 H 4.603677 10.953888 8.965038 7.964014 9.080364 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686278 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630164 2.217916 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559984 6.341970 4.964681 4.310061 0.000000 41 H 4.127674 4.811486 4.306961 4.963678 2.478657 42 H 2.693008 7.089647 8.500662 10.409194 8.892950 43 H 3.312479 6.035281 7.669769 9.776319 9.020984 41 42 43 41 H 0.000000 42 H 6.530425 0.000000 43 H 6.653101 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594472590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3032 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000200 -0.000000063 -0.000000171 2 9 -0.000000666 0.000000789 0.000000293 3 9 0.000000153 0.000000134 0.000000186 4 8 -0.000000442 0.000000101 -0.000000197 5 1 -0.000000471 0.000000210 -0.000000105 6 7 -0.000000818 0.000000057 -0.000000508 7 7 -0.000000449 -0.000000010 -0.000000283 8 7 -0.000000460 -0.000000032 -0.000000331 9 7 0.000000237 -0.000000113 0.000000035 10 7 0.000001282 -0.000000472 0.000000383 11 6 -0.000000668 0.000000034 -0.000000381 12 6 -0.000000682 -0.000000026 -0.000000468 13 6 -0.000000261 -0.000000126 -0.000000270 14 6 -0.000000246 0.000000085 -0.000000118 15 6 -0.000000264 0.000000152 0.000000072 16 6 -0.000000466 0.000000464 0.000000094 17 6 -0.000000459 0.000000662 0.000000273 18 6 -0.000000311 0.000000556 0.000000364 19 6 -0.000000172 0.000000516 0.000000254 20 6 -0.000000129 0.000000193 0.000000164 21 6 -0.000000018 -0.000000020 -0.000000028 22 6 0.000000017 -0.000000064 -0.000000031 23 6 0.000000022 -0.000000158 -0.000000142 24 6 0.000000239 -0.000000171 -0.000000002 25 6 0.000000458 -0.000000235 0.000000089 26 6 0.000000470 -0.000000302 0.000000035 27 6 0.000000681 -0.000000364 0.000000105 28 6 0.000000885 -0.000000365 0.000000251 29 6 0.000000880 -0.000000282 0.000000292 30 6 0.000000669 -0.000000225 0.000000204 31 6 0.000001097 -0.000000406 0.000000351 32 1 -0.000000724 0.000000104 -0.000000367 33 1 -0.000000734 -0.000000069 -0.000000520 34 1 -0.000000609 0.000000456 0.000000018 35 1 -0.000000300 0.000000757 0.000000509 36 1 0.000000133 -0.000000017 0.000000071 37 1 -0.000000022 -0.000000177 -0.000000184 38 1 0.000000310 -0.000000297 -0.000000074 39 1 0.000000684 -0.000000406 0.000000068 40 1 0.000001038 -0.000000283 0.000000401 41 1 0.000000662 -0.000000181 0.000000259 42 1 -0.000000095 -0.000000157 -0.000000209 43 1 -0.000000246 -0.000000247 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000399 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 0.000000014 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= -3.64D-12 DEPred=-1.09D-11 R= 3.35D-01 Trust test= 3.35D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00331 0.00403 0.00523 0.00850 Eigenvalues --- 0.01243 0.01467 0.01484 0.01622 0.01735 Eigenvalues --- 0.01758 0.01778 0.01949 0.02013 0.02018 Eigenvalues --- 0.02022 0.02078 0.02083 0.02088 0.02127 Eigenvalues --- 0.02131 0.02138 0.02160 0.02167 0.02227 Eigenvalues --- 0.02249 0.02321 0.02381 0.02426 0.02450 Eigenvalues --- 0.02513 0.03697 0.04626 0.04815 0.05482 Eigenvalues --- 0.05762 0.06356 0.06467 0.07229 0.07613 Eigenvalues --- 0.07818 0.08159 0.09478 0.12427 0.12955 Eigenvalues --- 0.15086 0.15422 0.15795 0.15951 0.15985 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16107 Eigenvalues --- 0.16239 0.17267 0.19079 0.19842 0.22048 Eigenvalues --- 0.22653 0.22775 0.23067 0.23380 0.23766 Eigenvalues --- 0.23984 0.24046 0.24361 0.24637 0.24911 Eigenvalues --- 0.25068 0.25099 0.25316 0.25740 0.25875 Eigenvalues --- 0.26550 0.27961 0.31131 0.32968 0.33532 Eigenvalues --- 0.34420 0.34616 0.35022 0.35092 0.35288 Eigenvalues --- 0.35385 0.35401 0.35475 0.35570 0.35699 Eigenvalues --- 0.35906 0.35970 0.36218 0.36589 0.38754 Eigenvalues --- 0.39082 0.39884 0.40424 0.41331 0.41946 Eigenvalues --- 0.42461 0.42635 0.44142 0.44711 0.44944 Eigenvalues --- 0.45440 0.45898 0.46103 0.46117 0.48090 Eigenvalues --- 0.48362 0.49625 0.50440 0.50633 0.50936 Eigenvalues --- 0.52321 0.53020 0.53480 0.54592 0.55212 Eigenvalues --- 0.58690 0.64601 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.10235832D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78665 0.21335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 -0.00000 0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 -0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 -0.00000 0.00000 0.00000 2.60925 R5 1.83134 0.00000 0.00000 -0.00000 0.00000 1.83134 R6 2.68312 -0.00000 -0.00000 0.00000 0.00000 2.68312 R7 2.57955 -0.00000 -0.00000 0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 -0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 -0.00000 0.00000 0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 -0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 -0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 -0.00000 0.00000 2.06434 R21 2.97338 -0.00000 -0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 -0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 -0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 -0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 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0.00000 -0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 -0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.864201D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177822 5.329229 7.730225 2 9 0 -0.352472 7.442794 1.382453 3 9 0 2.911028 10.177850 4.807654 4 8 0 2.682631 5.922034 5.015283 5 1 0 1.733419 5.730349 4.977671 6 7 0 5.247893 6.055608 1.650989 7 7 0 4.962067 8.134399 2.519943 8 7 0 4.760493 7.181956 3.475029 9 7 0 1.860821 7.715370 8.756005 10 7 0 -0.062200 9.163211 15.993528 11 6 0 5.250024 7.406126 1.452429 12 6 0 4.932708 5.954858 2.932708 13 6 0 4.388215 7.547648 4.827110 14 6 0 2.872755 7.325374 5.117549 15 6 0 1.983341 8.111512 4.084756 16 6 0 1.174383 7.414397 3.177096 17 6 0 0.426998 8.132323 2.250375 18 6 0 0.410621 9.531585 2.233927 19 6 0 1.240633 10.206256 3.112167 20 6 0 2.017312 9.506973 3.996675 21 6 0 2.518053 7.838147 6.464917 22 6 0 2.178754 7.114526 7.595242 23 6 0 1.753541 5.487968 9.367564 24 6 0 1.629721 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077142 6.424795 12.166353 27 6 0 0.734964 6.895690 13.427237 28 6 0 0.578265 8.275886 13.638741 29 6 0 0.769184 9.174216 12.574583 30 6 0 1.110808 8.693119 11.318212 31 6 0 0.224918 8.765768 14.938110 32 1 0 5.475522 7.864047 0.499093 33 1 0 4.818623 5.044446 3.501855 34 1 0 1.149743 6.332853 3.137406 35 1 0 -0.289855 10.037283 1.571073 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607343 4.609552 9.979813 38 1 0 1.197232 5.356372 12.027548 39 1 0 0.589866 6.202771 14.248198 40 1 0 0.648660 10.239218 12.738144 41 1 0 1.258568 9.380720 10.494323 42 1 0 4.640094 8.596535 4.962891 43 1 0 4.957692 6.938582 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152884 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849093 5.775854 5.693712 4.232834 4.850168 7 N 6.539727 5.478733 3.689996 4.039444 4.716359 8 N 5.311259 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703391 4.770348 4.228998 4.269935 10 N 9.380794 14.714877 11.618664 11.771201 11.677239 11 C 7.291272 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705293 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107426 2.356445 3.648470 2.807292 2.527965 17 C 6.399334 1.355107 4.110263 4.197376 3.861911 18 C 7.140875 2.381253 3.646062 5.091839 4.871070 19 C 6.781606 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486379 6.642857 4.471462 4.396626 24 C 2.575517 8.617269 6.099991 4.932267 4.896268 25 C 4.011059 9.847839 7.101515 6.395432 6.336178 26 C 4.700105 10.925777 8.461620 7.346302 7.251903 27 C 6.082071 12.106142 9.476552 8.689211 8.587789 28 C 6.793522 12.319777 9.329917 9.183300 9.101004 29 C 6.343185 11.380672 8.119111 8.448726 8.396609 30 C 5.032686 10.120465 6.916111 7.062326 7.026245 31 C 8.220538 13.632295 10.575221 10.610828 10.521392 32 H 8.342026 5.909593 5.522139 5.653992 6.213989 33 H 4.993400 6.081460 5.629908 2.760994 3.488119 34 H 4.812296 2.562904 4.547071 2.458646 2.022440 35 H 8.135746 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261897 7.710821 5.246466 5.127719 38 H 4.407865 10.957772 8.849328 7.190149 7.080122 39 H 6.765254 12.959670 10.502996 9.471283 9.352731 40 H 7.178132 11.737715 8.247105 9.078418 9.040550 41 H 4.989974 9.453950 5.975303 6.634029 6.632054 42 H 4.939252 6.251109 2.348261 3.314719 4.082156 43 H 3.891802 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689616 12.128856 16 C 4.557279 3.911112 3.605964 5.629032 12.994169 17 C 5.283279 4.543073 4.602407 6.674797 13.790442 18 C 5.985101 4.769653 5.097301 6.923815 13.772650 19 C 5.951559 4.300278 4.654834 6.200166 12.989026 20 C 5.277388 3.568792 3.633574 5.087784 12.180600 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011750 6.828859 2.312322 7.791516 24 C 8.901530 8.063344 7.018162 1.345298 6.878061 25 C 10.325227 9.372766 8.383130 2.446082 5.402306 26 C 11.318318 10.538909 9.469924 3.729639 4.841931 27 C 12.639315 11.763157 10.739333 4.874407 3.516101 28 C 13.055315 11.952631 11.044852 5.079394 2.596644 29 C 12.211038 10.943366 10.134176 4.231010 3.518594 30 C 10.840994 9.620493 8.781761 2.843136 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029560 34 H 4.368196 4.261530 3.724578 5.829720 13.219668 35 H 6.821054 5.666039 6.106059 7.851110 14.450711 36 H 6.326920 4.811957 4.211762 2.560583 9.753045 37 H 9.204020 8.906647 7.672797 3.347844 7.725798 38 H 11.161082 10.596506 9.443260 4.087568 5.639787 39 H 13.431625 12.664884 11.593709 5.836735 3.497938 40 H 12.711433 11.289258 10.585807 4.867912 3.501520 41 H 10.255517 8.880312 8.146688 2.481501 5.659770 42 H 4.218343 2.507036 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814141 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619218 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639106 4.763542 5.902868 24 C 9.067851 7.623203 5.684938 4.818056 5.814725 25 C 10.432740 9.049767 7.005345 6.189095 7.091687 26 C 11.539675 10.017306 8.129483 7.329454 8.305324 27 C 12.807901 11.342018 9.366616 8.591024 9.503611 28 C 13.080061 11.788447 9.627612 8.875746 9.658151 29 C 12.120494 10.984760 8.704393 7.965587 8.641798 30 C 10.776044 9.613619 7.361244 6.589644 7.309067 31 C 14.455584 13.198264 11.002236 10.272741 11.014327 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767231 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685361 7.907565 6.551031 5.711267 6.867080 38 H 11.509115 9.850283 8.174984 7.377834 8.443737 39 H 13.671022 12.122791 10.246612 9.478427 10.434587 40 H 12.512646 11.526290 9.154959 8.456391 9.010528 41 H 10.079017 9.078207 6.728458 5.978272 6.574095 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020983 4.298916 3.021247 22 C 4.540782 5.715956 6.141024 5.526014 4.324297 23 C 6.509105 7.707574 8.309215 7.852090 6.713301 24 C 6.610699 7.702140 8.074540 7.452029 6.352283 25 C 7.919210 8.922283 9.174651 8.490776 7.467098 26 C 9.044087 10.082904 10.428302 9.813484 8.782219 27 C 10.272660 11.249282 11.504058 10.845102 9.869078 28 C 10.513969 11.390275 11.474959 10.722585 9.826284 29 C 9.569426 10.382287 10.353041 9.530199 8.674621 30 C 8.241174 9.110859 9.149729 8.345396 7.422197 31 C 11.876411 12.705144 12.728599 11.956572 11.112023 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406293 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370995 8.575974 9.255123 8.866913 7.742786 38 H 9.086610 10.192755 10.675494 10.149250 9.077165 39 H 11.152534 12.153084 12.468194 11.851692 10.865039 40 H 9.983468 10.699599 10.530716 9.644219 8.878212 41 H 7.577290 8.379300 8.305174 7.428194 6.543016 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444337 6.358790 5.234187 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238560 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633098 7.236825 8.683984 34 H 3.900065 4.641355 6.316112 6.645582 8.018841 35 H 6.055597 7.136326 9.255107 8.987706 10.027566 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858777 3.505364 1.080665 2.237683 2.944952 38 H 6.232707 4.868246 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972313 6.209213 5.929244 4.636920 3.411843 41 H 4.494657 3.793026 4.082658 2.679157 2.152291 42 H 2.708190 3.896642 6.115270 5.920248 7.114523 43 H 2.762208 3.465095 5.203446 5.370443 6.685022 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551579 13.803895 14.028652 13.026266 11.695787 33 H 9.538216 10.891124 11.453353 10.759524 9.389151 34 H 9.029707 10.313557 10.694859 9.862985 8.514574 35 H 11.277354 12.308066 12.226396 11.087997 9.938580 36 H 6.273536 7.347522 7.337419 6.239081 4.936968 37 H 2.890878 4.227554 5.280981 5.317095 4.325896 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324719 9.475657 9.584970 8.558944 7.270165 43 H 7.702331 8.952905 9.309840 8.492795 7.165700 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084329 5.293167 3.905573 0.000000 35 H 13.437240 6.253932 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615886 10.744235 7.243300 7.070905 10.186586 38 H 4.587020 12.549799 9.268182 8.943735 11.552499 39 H 2.679201 14.685618 11.606377 11.125650 13.273541 40 H 2.681504 13.369158 11.387856 10.377135 11.208259 41 H 4.603677 10.953886 8.965036 7.964017 9.080368 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686278 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630165 2.217915 0.000000 39 H 8.348694 4.668267 2.452871 0.000000 40 H 6.559983 6.341971 4.964681 4.310061 0.000000 41 H 4.127673 4.811487 4.306961 4.963678 2.478656 42 H 2.693008 7.089648 8.500666 10.409197 8.892947 43 H 3.312478 6.035282 7.669775 9.776323 9.020981 41 42 43 41 H 0.000000 42 H 6.530421 0.000000 43 H 6.653097 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594543394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2717. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2717. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3292 366. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 4 cycles NFock= 4 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 -0.000000199 -0.000000074 -0.000000178 2 9 -0.000000687 0.000000771 0.000000267 3 9 0.000000061 0.000000060 0.000000109 4 8 -0.000000445 0.000000083 -0.000000202 5 1 -0.000000463 0.000000221 -0.000000104 6 7 -0.000000821 0.000000024 -0.000000489 7 7 -0.000000448 0.000000007 -0.000000280 8 7 -0.000000457 -0.000000058 -0.000000360 9 7 0.000000232 -0.000000155 0.000000069 10 7 0.000001283 -0.000000472 0.000000381 11 6 -0.000000672 0.000000068 -0.000000377 12 6 -0.000000687 -0.000000031 -0.000000447 13 6 -0.000000243 -0.000000113 -0.000000265 14 6 -0.000000254 0.000000044 -0.000000093 15 6 -0.000000249 0.000000295 0.000000078 16 6 -0.000000458 0.000000419 0.000000111 17 6 -0.000000502 0.000000571 0.000000239 18 6 -0.000000322 0.000000608 0.000000342 19 6 -0.000000065 0.000000523 0.000000379 20 6 -0.000000065 0.000000244 0.000000193 21 6 -0.000000027 -0.000000008 -0.000000002 22 6 0.000000018 -0.000000046 -0.000000032 23 6 0.000000017 -0.000000125 -0.000000126 24 6 0.000000244 -0.000000150 -0.000000027 25 6 0.000000461 -0.000000237 0.000000075 26 6 0.000000481 -0.000000292 -0.000000000 27 6 0.000000691 -0.000000409 0.000000099 28 6 0.000000890 -0.000000355 0.000000223 29 6 0.000000883 -0.000000264 0.000000251 30 6 0.000000667 -0.000000253 0.000000203 31 6 0.000001079 -0.000000384 0.000000415 32 1 -0.000000722 0.000000104 -0.000000372 33 1 -0.000000732 -0.000000056 -0.000000532 34 1 -0.000000611 0.000000439 0.000000014 35 1 -0.000000327 0.000000773 0.000000479 36 1 0.000000135 -0.000000028 0.000000066 37 1 -0.000000020 -0.000000169 -0.000000194 38 1 0.000000317 -0.000000291 -0.000000066 39 1 0.000000689 -0.000000410 0.000000083 40 1 0.000001029 -0.000000282 0.000000405 41 1 0.000000652 -0.000000185 0.000000264 42 1 -0.000000102 -0.000000161 -0.000000210 43 1 -0.000000250 -0.000000245 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000399 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 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00342 0.00403 0.00531 0.00840 Eigenvalues --- 0.01234 0.01467 0.01485 0.01623 0.01735 Eigenvalues --- 0.01758 0.01778 0.01949 0.02011 0.02017 Eigenvalues --- 0.02019 0.02068 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02139 0.02160 0.02167 0.02232 Eigenvalues --- 0.02257 0.02321 0.02383 0.02426 0.02450 Eigenvalues --- 0.02511 0.03706 0.04632 0.04813 0.05481 Eigenvalues --- 0.05759 0.06331 0.06429 0.07226 0.07608 Eigenvalues --- 0.07806 0.08159 0.09472 0.12409 0.12942 Eigenvalues --- 0.15083 0.15370 0.15792 0.15950 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16033 0.16106 Eigenvalues --- 0.16235 0.17290 0.19087 0.19767 0.22045 Eigenvalues --- 0.22632 0.22785 0.23070 0.23375 0.23767 Eigenvalues --- 0.23989 0.24051 0.24373 0.24634 0.24914 Eigenvalues --- 0.25074 0.25096 0.25321 0.25741 0.25877 Eigenvalues --- 0.26534 0.27965 0.31114 0.32969 0.33501 Eigenvalues --- 0.34424 0.34615 0.35022 0.35087 0.35288 Eigenvalues --- 0.35383 0.35401 0.35473 0.35571 0.35700 Eigenvalues --- 0.35906 0.35973 0.36223 0.36595 0.38738 Eigenvalues --- 0.39064 0.39883 0.40405 0.41334 0.41946 Eigenvalues --- 0.42474 0.42715 0.44120 0.44722 0.44948 Eigenvalues --- 0.45446 0.45904 0.46101 0.46113 0.48051 Eigenvalues --- 0.48342 0.49596 0.50450 0.50612 0.50949 Eigenvalues --- 0.52338 0.53030 0.53487 0.54576 0.55223 Eigenvalues --- 0.58655 0.64542 1.25601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.32912911D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.01025803D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78509 -0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 -0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 -0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 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2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 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0.00000 0.00000 0.01024 D27 -3.08597 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 -0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 0.05841 D82 -3.08308 0.00000 0.00000 0.00002 0.00002 -3.08306 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.098894D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177815 5.329229 7.730223 2 9 0 -0.352469 7.442804 1.382448 3 9 0 2.911033 10.177850 4.807655 4 8 0 2.682624 5.922035 5.015282 5 1 0 1.733412 5.730352 4.977669 6 7 0 5.247892 6.055602 1.650992 7 7 0 4.962070 8.134394 2.519946 8 7 0 4.760492 7.181951 3.475031 9 7 0 1.860819 7.715371 8.756004 10 7 0 -0.062196 9.163209 15.993530 11 6 0 5.250026 7.406120 1.452432 12 6 0 4.932705 5.954853 2.932710 13 6 0 4.388214 7.547644 4.827111 14 6 0 2.872752 7.325374 5.117549 15 6 0 1.983342 8.111515 4.084755 16 6 0 1.174383 7.414402 3.177093 17 6 0 0.427002 8.132331 2.250372 18 6 0 0.410629 9.531592 2.233923 19 6 0 1.240641 10.206261 3.112165 20 6 0 2.017316 9.506975 3.996674 21 6 0 2.518050 7.838147 6.464916 22 6 0 2.178750 7.114526 7.595241 23 6 0 1.753535 5.487969 9.367563 24 6 0 1.629719 6.834936 9.746588 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077166 6.424796 12.166358 27 6 0 0.734988 6.895691 13.427243 28 6 0 0.578266 8.275885 13.638742 29 6 0 0.769163 9.174214 12.574579 30 6 0 1.110786 8.693117 11.318208 31 6 0 0.224920 8.765766 14.938112 32 1 0 5.475527 7.864041 0.499096 33 1 0 4.818616 5.044441 3.501857 34 1 0 1.149740 6.332858 3.137403 35 1 0 -0.289844 10.037293 1.571068 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607336 4.609553 9.979811 38 1 0 1.197275 5.356375 12.027557 39 1 0 0.589909 6.202773 14.248208 40 1 0 0.648622 10.239214 12.738136 41 1 0 1.258528 9.380717 10.494314 42 1 0 4.640095 8.596530 4.962893 43 1 0 4.957688 6.938577 5.532859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152887 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495443 4.603904 0.969103 0.000000 6 N 6.849091 5.775854 5.693712 4.232835 4.850169 7 N 6.539726 5.478733 3.689997 4.039444 4.716360 8 N 5.311258 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703393 4.770348 4.228998 4.269936 10 N 9.380794 14.714883 11.618665 11.771201 11.677239 11 C 7.291270 5.603052 4.940738 4.635511 5.253767 12 C 5.567491 5.705293 5.043439 3.066112 3.803647 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399336 1.355107 4.110263 4.197376 3.861912 18 C 7.140877 2.381253 3.646062 5.091839 4.871070 19 C 6.781608 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716668 4.206047 2.886540 2.994320 23 C 1.698850 8.486383 6.642857 4.471462 4.396627 24 C 2.575517 8.617274 6.099991 4.932266 4.896269 25 C 4.011059 9.847843 7.101515 6.395432 6.336178 26 C 4.700105 10.925791 8.461619 7.346302 7.251908 27 C 6.082071 12.106155 9.476552 8.689211 8.587792 28 C 6.793521 12.319783 9.329918 9.183300 9.101005 29 C 6.343185 11.380669 8.119113 8.448726 8.396607 30 C 5.032686 10.120461 6.916113 7.062326 7.026242 31 C 8.220538 13.632301 10.575223 10.610828 10.521393 32 H 8.342024 5.909593 5.522139 5.653992 6.213989 33 H 4.993398 6.081460 5.629908 2.760994 3.488120 34 H 4.812298 2.562904 4.547071 2.458646 2.022441 35 H 8.135748 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261901 7.710821 5.246466 5.127720 38 H 4.407864 10.957793 8.849326 7.190148 7.080129 39 H 6.765253 12.959689 10.502995 9.471283 9.352737 40 H 7.178132 11.737706 8.247108 9.078418 9.040546 41 H 4.989974 9.453937 5.975306 6.634028 6.632048 42 H 4.939250 6.251109 2.348260 3.314719 4.082156 43 H 3.891799 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048249 0.000000 10 N 15.606494 14.416628 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815179 14.346693 13 C 3.612889 2.448795 1.449290 4.674619 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128859 16 C 4.557279 3.911112 3.605964 5.629034 12.994172 17 C 5.283279 4.543073 4.602407 6.674799 13.790447 18 C 5.985101 4.769652 5.097301 6.923818 13.772656 19 C 5.951559 4.300278 4.654834 6.200168 12.989031 20 C 5.277388 3.568792 3.633574 5.087785 12.180603 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489888 8.011749 6.828857 2.312322 7.791515 24 C 8.901528 8.063343 7.018160 1.345298 6.878061 25 C 10.325225 9.372765 8.383128 2.446082 5.402306 26 C 11.318312 10.538902 9.469917 3.729639 4.841931 27 C 12.639309 11.763151 10.739327 4.874407 3.516101 28 C 13.055314 11.952630 11.044850 5.079394 2.596645 29 C 12.211040 10.943369 10.134179 4.231010 3.518594 30 C 10.840996 9.620497 8.781765 2.843136 4.843089 31 C 14.461078 13.306016 12.429083 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029558 34 H 4.368196 4.261531 3.724578 5.829722 13.219670 35 H 6.821053 5.666039 6.106059 7.851114 14.450719 36 H 6.326920 4.811957 4.211763 2.560583 9.753046 37 H 9.204018 8.906646 7.672795 3.347844 7.725796 38 H 11.161071 10.596496 9.443248 4.087567 5.639787 39 H 13.431617 12.664876 11.593700 5.836734 3.497938 40 H 12.711438 11.289265 10.585813 4.867913 3.501520 41 H 10.255524 8.880320 8.146696 2.481502 5.659770 42 H 4.218343 2.507035 2.056517 4.784194 12.004483 43 H 3.991586 3.241550 2.081531 4.536813 11.814138 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619218 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568174 2.581677 3.654543 23 C 8.863072 7.192526 5.639104 4.763541 5.902869 24 C 9.067849 7.623200 5.684935 4.818056 5.814727 25 C 10.432739 9.049765 7.005343 6.189095 7.091689 26 C 11.539669 10.017299 8.129475 7.329453 8.305328 27 C 12.807896 11.342011 9.366609 8.591024 9.503615 28 C 13.080060 11.788445 9.627610 8.875746 9.658153 29 C 12.120497 10.984762 8.704396 7.965588 8.641798 30 C 10.776048 9.613622 7.361248 6.589645 7.309067 31 C 14.455583 13.198263 11.002235 10.272741 11.014329 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134110 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685359 7.907563 6.551029 5.711266 6.867081 38 H 11.509105 9.850271 8.174972 7.377831 8.443743 39 H 13.671014 12.122782 10.246602 9.478426 10.434593 40 H 12.512652 11.526296 9.154967 8.456392 9.010526 41 H 10.079024 9.078215 6.728468 5.978274 6.574092 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540783 5.715958 6.141025 5.526016 4.324298 23 C 6.509107 7.707578 8.309218 7.852092 6.713303 24 C 6.610701 7.702143 8.074544 7.452032 6.352285 25 C 7.919213 8.922287 9.174656 8.490780 7.467100 26 C 9.044095 10.082915 10.428313 9.813492 8.782223 27 C 10.272668 11.249293 11.504069 10.845110 9.869083 28 C 10.513972 11.390280 11.474964 10.722590 9.826287 29 C 9.569424 10.382285 10.353040 9.530199 8.674622 30 C 8.241172 9.110856 9.149726 8.345395 7.422197 31 C 11.876415 12.705150 12.728605 11.956577 11.112026 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359199 5.512491 6.416583 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370997 8.575977 9.255126 8.866915 7.742787 38 H 9.086622 10.192772 10.675510 10.149261 9.077170 39 H 11.152544 12.153099 12.468209 11.851702 10.865044 40 H 9.983463 10.699592 10.530710 9.644216 8.878212 41 H 7.577282 8.379290 8.305165 7.428188 6.543013 42 H 4.074023 5.032237 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752297 3.027932 2.515714 1.405306 27 C 7.248553 6.012037 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569834 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238561 32 H 6.658705 7.860393 9.907000 10.068038 11.413890 33 H 4.677299 5.292442 6.633095 7.236823 8.683982 34 H 3.900066 4.641357 6.316115 6.645584 8.018844 35 H 6.055597 7.136329 9.255111 8.987710 10.027572 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232705 4.868245 2.720718 2.752448 2.169527 39 H 8.183631 6.900556 5.068103 4.663199 3.411362 40 H 6.972315 6.209214 5.929243 4.636920 3.411843 41 H 4.494660 3.793027 4.082657 2.679157 2.152291 42 H 2.708190 3.896641 6.115267 5.920245 7.114521 43 H 2.762208 3.465093 5.203442 5.370440 6.685019 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551574 13.803890 14.028652 13.026270 11.695790 33 H 9.538208 10.891118 11.453351 10.759525 9.389153 34 H 9.029715 10.313565 10.694862 9.862983 8.514571 35 H 11.277368 12.308080 12.226403 11.087996 9.938577 36 H 6.273535 7.347522 7.337420 6.239083 4.936970 37 H 2.890877 4.227553 5.280979 5.317093 4.325895 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324710 9.475649 9.584968 8.558948 7.270170 43 H 7.702319 8.952895 9.309837 8.492799 7.165705 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873936 4.171120 0.000000 34 H 12.084332 5.293167 3.905573 0.000000 35 H 13.437248 6.253931 7.399519 4.271843 0.000000 36 H 8.657390 6.852910 5.460122 4.524652 5.861398 37 H 6.615884 10.744233 7.243297 7.070907 10.186590 38 H 4.587020 12.549790 9.268170 8.943747 11.552518 39 H 2.679201 14.685610 11.606368 11.125661 13.273560 40 H 2.681504 13.369164 11.387861 10.377130 11.208252 41 H 4.603677 10.953893 8.965042 7.964008 9.080357 42 H 10.909968 4.599997 3.844975 4.543039 6.155045 43 H 10.686275 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630162 2.217916 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559986 6.341969 4.964682 4.310061 0.000000 41 H 4.127677 4.811485 4.306961 4.963678 2.478657 42 H 2.693008 7.089646 8.500652 10.409186 8.892956 43 H 3.312479 6.035279 7.669756 9.776308 9.020991 41 42 43 41 H 0.000000 42 H 6.530434 0.000000 43 H 6.653110 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594161120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000018 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2187 1853. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000195 -0.000000065 -0.000000184 2 9 -0.000000661 0.000000797 0.000000299 3 9 0.000000086 0.000000085 0.000000130 4 8 -0.000000430 0.000000092 -0.000000205 5 1 -0.000000482 0.000000213 -0.000000106 6 7 -0.000000825 0.000000038 -0.000000496 7 7 -0.000000455 0.000000010 -0.000000282 8 7 -0.000000455 -0.000000050 -0.000000339 9 7 0.000000234 -0.000000106 0.000000034 10 7 0.000001283 -0.000000472 0.000000383 11 6 -0.000000666 0.000000039 -0.000000373 12 6 -0.000000682 -0.000000022 -0.000000471 13 6 -0.000000255 -0.000000112 -0.000000275 14 6 -0.000000237 0.000000060 -0.000000097 15 6 -0.000000274 0.000000221 0.000000065 16 6 -0.000000476 0.000000446 0.000000089 17 6 -0.000000470 0.000000632 0.000000261 18 6 -0.000000310 0.000000574 0.000000373 19 6 -0.000000142 0.000000473 0.000000289 20 6 -0.000000070 0.000000255 0.000000195 21 6 -0.000000020 0.000000001 -0.000000028 22 6 0.000000018 -0.000000072 -0.000000035 23 6 0.000000020 -0.000000159 -0.000000140 24 6 0.000000244 -0.000000171 0.000000007 25 6 0.000000459 -0.000000234 0.000000082 26 6 0.000000466 -0.000000289 0.000000047 27 6 0.000000677 -0.000000346 0.000000106 28 6 0.000000890 -0.000000361 0.000000233 29 6 0.000000879 -0.000000301 0.000000310 30 6 0.000000664 -0.000000224 0.000000224 31 6 0.000001100 -0.000000414 0.000000333 32 1 -0.000000724 0.000000104 -0.000000368 33 1 -0.000000733 -0.000000066 -0.000000525 34 1 -0.000000608 0.000000445 0.000000014 35 1 -0.000000306 0.000000765 0.000000500 36 1 0.000000133 -0.000000018 0.000000071 37 1 -0.000000024 -0.000000187 -0.000000180 38 1 0.000000309 -0.000000305 -0.000000072 39 1 0.000000685 -0.000000405 0.000000069 40 1 0.000001038 -0.000000288 0.000000402 41 1 0.000000662 -0.000000177 0.000000254 42 1 -0.000000098 -0.000000155 -0.000000209 43 1 -0.000000247 -0.000000251 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000399 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 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 Trust test= 0.00D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00341 0.00403 0.00523 0.00844 Eigenvalues --- 0.01237 0.01467 0.01484 0.01622 0.01735 Eigenvalues --- 0.01758 0.01778 0.01949 0.02012 0.02018 Eigenvalues --- 0.02020 0.02071 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02137 0.02160 0.02167 0.02229 Eigenvalues --- 0.02252 0.02321 0.02384 0.02427 0.02450 Eigenvalues --- 0.02511 0.03706 0.04632 0.04814 0.05480 Eigenvalues --- 0.05763 0.06348 0.06446 0.07229 0.07612 Eigenvalues --- 0.07810 0.08160 0.09475 0.12414 0.12945 Eigenvalues --- 0.15064 0.15398 0.15793 0.15948 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16033 0.16106 Eigenvalues --- 0.16237 0.17279 0.19081 0.19809 0.22046 Eigenvalues --- 0.22637 0.22781 0.23070 0.23364 0.23766 Eigenvalues --- 0.23990 0.24053 0.24371 0.24630 0.24913 Eigenvalues --- 0.25075 0.25098 0.25323 0.25740 0.25877 Eigenvalues --- 0.26542 0.27980 0.31116 0.32973 0.33509 Eigenvalues --- 0.34423 0.34616 0.35022 0.35089 0.35288 Eigenvalues --- 0.35384 0.35401 0.35472 0.35571 0.35700 Eigenvalues --- 0.35906 0.35973 0.36219 0.36590 0.38744 Eigenvalues --- 0.39075 0.39877 0.40391 0.41331 0.41947 Eigenvalues --- 0.42462 0.42666 0.44129 0.44722 0.44948 Eigenvalues --- 0.45442 0.45906 0.46104 0.46116 0.48069 Eigenvalues --- 0.48321 0.49604 0.50456 0.50620 0.50948 Eigenvalues --- 0.52339 0.53032 0.53488 0.54575 0.55235 Eigenvalues --- 0.58669 0.64569 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.33499808D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.03327588D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 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2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 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D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 -0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12300 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09279 -0.00000 0.00000 -0.00004 -0.00004 -3.09283 D80 0.04893 -0.00000 0.00000 -0.00003 -0.00003 0.04889 D81 0.05841 -0.00000 0.00000 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0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.984010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177827 5.329229 7.730226 2 9 0 -0.352473 7.442786 1.382456 3 9 0 2.911023 10.177851 4.807654 4 8 0 2.682635 5.922034 5.015284 5 1 0 1.733424 5.730347 4.977671 6 7 0 5.247894 6.055612 1.650988 7 7 0 4.962065 8.134403 2.519942 8 7 0 4.760494 7.181959 3.475028 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163212 15.993527 11 6 0 5.250023 7.406130 1.452428 12 6 0 4.932710 5.954862 2.932707 13 6 0 4.388216 7.547651 4.827109 14 6 0 2.872757 7.325375 5.117549 15 6 0 1.983341 8.111510 4.084757 16 6 0 1.174383 7.414393 3.177097 17 6 0 0.426996 8.132318 2.250377 18 6 0 0.410616 9.531579 2.233928 19 6 0 1.240627 10.206253 3.112167 20 6 0 2.017308 9.506971 3.996675 21 6 0 2.518054 7.838147 6.464917 22 6 0 2.178757 7.114525 7.595243 23 6 0 1.753544 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077126 6.424793 12.166349 27 6 0 0.734947 6.895690 13.427233 28 6 0 0.578264 8.275886 13.638740 29 6 0 0.769200 9.174218 12.574586 30 6 0 1.110825 8.693120 11.318216 31 6 0 0.224916 8.765769 14.938109 32 1 0 5.475519 7.864051 0.499091 33 1 0 4.818626 5.044450 3.501854 34 1 0 1.149745 6.332849 3.137407 35 1 0 -0.289861 10.037275 1.571074 36 1 0 2.519137 8.914713 6.591569 37 1 0 1.607349 4.609552 9.979814 38 1 0 1.197201 5.356370 12.027541 39 1 0 0.589835 6.202770 14.248191 40 1 0 0.648690 10.239221 12.738150 41 1 0 1.258598 9.380722 10.494329 42 1 0 4.640093 8.596539 4.962889 43 1 0 4.957695 6.938587 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849093 5.775852 5.693712 4.232834 4.850167 7 N 6.539728 5.478734 3.689997 4.039444 4.716359 8 N 5.311260 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380794 14.714875 11.618662 11.771201 11.677239 11 C 7.291272 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705292 5.043439 3.066112 3.803645 13 C 4.270282 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527964 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994320 23 C 1.698850 8.486377 6.642857 4.471462 4.396625 24 C 2.575517 8.617267 6.099991 4.932266 4.896268 25 C 4.011059 9.847836 7.101514 6.395432 6.336177 26 C 4.700105 10.925768 8.461620 7.346302 7.251901 27 C 6.082072 12.106133 9.476552 8.689211 8.587786 28 C 6.793522 12.319775 9.329916 9.183300 9.101004 29 C 6.343185 11.380676 8.119109 8.448726 8.396612 30 C 5.032686 10.120470 6.916109 7.062326 7.026248 31 C 8.220539 13.632293 10.575220 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213988 33 H 4.993400 6.081458 5.629908 2.760993 3.488118 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135744 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261894 7.710821 5.246466 5.127719 38 H 4.407866 10.957758 8.849330 7.190148 7.080117 39 H 6.765254 12.959658 10.502996 9.471283 9.352727 40 H 7.178132 11.737724 8.247102 9.078419 9.040554 41 H 4.989975 9.453961 5.975300 6.634029 6.632059 42 H 4.939253 6.251109 2.348261 3.314719 4.082156 43 H 3.891804 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413962 15 C 4.561497 3.364813 2.991390 4.689616 12.128855 16 C 4.557278 3.911113 3.605964 5.629032 12.994167 17 C 5.283278 4.543074 4.602407 6.674796 13.790440 18 C 5.985100 4.769653 5.097301 6.923814 13.772648 19 C 5.951559 4.300278 4.654834 6.200165 12.989024 20 C 5.277387 3.568792 3.633574 5.087783 12.180598 21 C 5.814067 4.650138 3.794543 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828861 2.312322 7.791516 24 C 8.901531 8.063345 7.018163 1.345298 6.878061 25 C 10.325228 9.372767 8.383131 2.446082 5.402306 26 C 11.318322 10.538913 9.469929 3.729640 4.841931 27 C 12.639318 11.763160 10.739337 4.874407 3.516101 28 C 13.055316 11.952632 11.044852 5.079394 2.596645 29 C 12.211036 10.943363 10.134173 4.231009 3.518594 30 C 10.840991 9.620490 8.781758 2.843135 4.843089 31 C 14.461080 13.306017 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029561 34 H 4.368194 4.261531 3.724578 5.829720 13.219667 35 H 6.821053 5.666040 6.106059 7.851109 14.450708 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204020 8.906648 7.672798 3.347844 7.725799 38 H 11.161088 10.596514 9.443267 4.087569 5.639787 39 H 13.431630 12.664889 11.593715 5.836735 3.497938 40 H 12.711428 11.289253 10.585802 4.867912 3.501520 41 H 10.255512 8.880306 8.146681 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241550 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039180 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343045 5.807799 5.146053 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619218 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863075 7.192529 5.639107 4.763542 5.902867 24 C 9.067851 7.623203 5.684939 4.818056 5.814725 25 C 10.432741 9.049768 7.005346 6.189095 7.091686 26 C 11.539679 10.017310 8.129488 7.329455 8.305321 27 C 12.807904 11.342021 9.366620 8.591025 9.503608 28 C 13.080062 11.788448 9.627612 8.875746 9.658150 29 C 12.120491 10.984757 8.704390 7.965586 8.641799 30 C 10.776042 9.613616 7.361241 6.589643 7.309069 31 C 14.455584 13.198265 11.002237 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217283 34 H 4.561070 3.807308 3.849484 2.806214 2.180823 35 H 6.134111 6.767229 6.219678 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686321 37 H 9.685361 7.907565 6.551032 5.711266 6.867079 38 H 11.509122 9.850290 8.174993 7.377835 8.443733 39 H 13.671027 12.122796 10.246619 9.478428 10.434584 40 H 12.512641 11.526286 9.154954 8.456389 9.010530 41 H 10.079011 9.078202 6.728451 5.978271 6.574098 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020983 4.298916 3.021247 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509103 7.707572 8.309213 7.852088 6.713301 24 C 6.610697 7.702138 8.074539 7.452028 6.352283 25 C 7.919208 8.922281 9.174649 8.490774 7.467097 26 C 9.044081 10.082896 10.428295 9.813479 8.782216 27 C 10.272655 11.249275 11.504051 10.845097 9.869076 28 C 10.513967 11.390273 11.474956 10.722583 9.826283 29 C 9.569428 10.382290 10.353043 9.530200 8.674621 30 C 8.241177 9.110863 9.149732 8.345397 7.422198 31 C 11.876410 12.705142 12.728597 11.956570 11.112022 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359197 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882124 4.880104 3.925417 2.708519 37 H 7.370993 8.575972 9.255121 8.866911 7.742785 38 H 9.086602 10.192744 10.675483 10.149243 9.077161 39 H 11.152526 12.153074 12.468184 11.851685 10.865035 40 H 9.983473 10.699605 10.530722 9.644222 8.878214 41 H 7.577297 8.379309 8.305183 7.428199 6.543018 42 H 4.074023 5.032237 5.119571 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907002 10.068040 11.413891 33 H 4.677298 5.292443 6.633099 7.236826 8.683985 34 H 3.900066 4.641355 6.316111 6.645581 8.018840 35 H 6.055597 7.136326 9.255105 8.987704 10.027564 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793025 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114525 43 H 2.762208 3.465096 5.203448 5.370445 6.685024 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551582 13.803898 14.028653 13.026264 11.695784 33 H 9.538220 10.891128 11.453354 10.759521 9.389148 34 H 9.029701 10.313552 10.694858 9.862988 8.514577 35 H 11.277345 12.308058 12.226394 11.088001 9.938584 36 H 6.273536 7.347523 7.337418 6.239079 4.936966 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324725 9.475662 9.584971 8.558940 7.270161 43 H 7.702339 8.952912 9.309841 8.492791 7.165695 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873940 4.171120 0.000000 34 H 12.084328 5.293166 3.905570 0.000000 35 H 13.437238 6.253932 7.399517 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615887 10.744236 7.243300 7.070904 10.186584 38 H 4.587020 12.549805 9.268190 8.943726 11.552486 39 H 2.679201 14.685622 11.606383 11.125643 13.273530 40 H 2.681504 13.369153 11.387852 10.377141 11.208266 41 H 4.603677 10.953881 8.965030 7.964024 9.080378 42 H 10.909970 4.599996 3.844975 4.543039 6.155045 43 H 10.686280 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630166 2.217914 0.000000 39 H 8.348694 4.668268 2.452870 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127670 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500676 10.409205 8.892940 43 H 3.312478 6.035284 7.669788 9.776333 9.020973 41 42 43 41 H 0.000000 42 H 6.530412 0.000000 43 H 6.653086 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595062250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3415. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 769 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3415. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 947 578. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000198 -0.000000085 -0.000000188 2 9 -0.000000669 0.000000792 0.000000291 3 9 0.000000103 0.000000076 0.000000132 4 8 -0.000000466 0.000000076 -0.000000192 5 1 -0.000000439 0.000000228 -0.000000098 6 7 -0.000000811 0.000000036 -0.000000463 7 7 -0.000000436 -0.000000016 -0.000000312 8 7 -0.000000474 -0.000000061 -0.000000303 9 7 0.000000243 -0.000000138 0.000000043 10 7 0.000001275 -0.000000462 0.000000407 11 6 -0.000000675 0.000000092 -0.000000416 12 6 -0.000000682 -0.000000046 -0.000000484 13 6 -0.000000248 -0.000000134 -0.000000258 14 6 -0.000000230 0.000000054 -0.000000096 15 6 -0.000000254 0.000000298 0.000000080 16 6 -0.000000480 0.000000451 0.000000082 17 6 -0.000000506 0.000000559 0.000000219 18 6 -0.000000288 0.000000633 0.000000362 19 6 -0.000000060 0.000000431 0.000000380 20 6 -0.000000155 0.000000264 0.000000144 21 6 -0.000000031 -0.000000032 -0.000000021 22 6 0.000000018 -0.000000012 -0.000000055 23 6 0.000000020 -0.000000136 -0.000000113 24 6 0.000000219 -0.000000169 0.000000000 25 6 0.000000462 -0.000000237 0.000000097 26 6 0.000000477 -0.000000300 0.000000004 27 6 0.000000690 -0.000000374 0.000000126 28 6 0.000000885 -0.000000351 0.000000241 29 6 0.000000869 -0.000000271 0.000000277 30 6 0.000000668 -0.000000243 0.000000214 31 6 0.000001101 -0.000000418 0.000000333 32 1 -0.000000722 0.000000105 -0.000000371 33 1 -0.000000736 -0.000000047 -0.000000522 34 1 -0.000000608 0.000000448 0.000000026 35 1 -0.000000328 0.000000760 0.000000489 36 1 0.000000140 -0.000000018 0.000000056 37 1 -0.000000021 -0.000000181 -0.000000183 38 1 0.000000323 -0.000000293 -0.000000068 39 1 0.000000691 -0.000000403 0.000000074 40 1 0.000001030 -0.000000294 0.000000401 41 1 0.000000651 -0.000000183 0.000000256 42 1 -0.000000096 -0.000000161 -0.000000207 43 1 -0.000000251 -0.000000241 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000399 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 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= 1.82D-11 DEPred=-1.98D-12 R=-9.17D+00 Trust test=-9.17D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00339 0.00404 0.00530 0.00840 Eigenvalues --- 0.01235 0.01467 0.01485 0.01622 0.01735 Eigenvalues --- 0.01758 0.01779 0.01949 0.02012 0.02018 Eigenvalues --- 0.02019 0.02068 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02233 Eigenvalues --- 0.02258 0.02321 0.02385 0.02426 0.02450 Eigenvalues --- 0.02511 0.03710 0.04633 0.04815 0.05481 Eigenvalues --- 0.05763 0.06335 0.06435 0.07226 0.07608 Eigenvalues --- 0.07808 0.08160 0.09472 0.12412 0.12944 Eigenvalues --- 0.15074 0.15381 0.15791 0.15947 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16105 Eigenvalues --- 0.16237 0.17292 0.19086 0.19788 0.22045 Eigenvalues --- 0.22629 0.22780 0.23070 0.23367 0.23766 Eigenvalues --- 0.23992 0.24056 0.24374 0.24630 0.24915 Eigenvalues --- 0.25077 0.25094 0.25326 0.25746 0.25889 Eigenvalues --- 0.26537 0.27985 0.31111 0.32980 0.33516 Eigenvalues --- 0.34423 0.34614 0.35022 0.35088 0.35288 Eigenvalues --- 0.35383 0.35401 0.35473 0.35571 0.35701 Eigenvalues --- 0.35905 0.35975 0.36216 0.36592 0.38727 Eigenvalues --- 0.39077 0.39879 0.40390 0.41337 0.41948 Eigenvalues --- 0.42463 0.42700 0.44121 0.44729 0.44949 Eigenvalues --- 0.45446 0.45910 0.46104 0.46114 0.48068 Eigenvalues --- 0.48310 0.49593 0.50458 0.50618 0.50948 Eigenvalues --- 0.52345 0.53036 0.53509 0.54576 0.55249 Eigenvalues --- 0.58658 0.64556 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.32454221D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.02858854D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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-3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09283 0.00000 0.00000 0.00004 0.00004 -3.09279 D80 0.04889 0.00000 0.00000 0.00004 0.00004 0.04893 D81 0.05837 0.00000 0.00000 0.00004 0.00004 0.05842 D82 -3.08309 0.00000 0.00000 0.00004 0.00004 -3.08305 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.766315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177813 5.329229 7.730223 2 9 0 -0.352468 7.442807 1.382446 3 9 0 2.911034 10.177850 4.807655 4 8 0 2.682622 5.922035 5.015282 5 1 0 1.733410 5.730353 4.977668 6 7 0 5.247892 6.055600 1.650993 7 7 0 4.962071 8.134392 2.519947 8 7 0 4.760492 7.181949 3.475032 9 7 0 1.860818 7.715371 8.756004 10 7 0 -0.062194 9.163208 15.993531 11 6 0 5.250027 7.406118 1.452433 12 6 0 4.932704 5.954851 2.932711 13 6 0 4.388213 7.547642 4.827112 14 6 0 2.872751 7.325374 5.117548 15 6 0 1.983342 8.111515 4.084755 16 6 0 1.174383 7.414403 3.177092 17 6 0 0.427003 8.132333 2.250370 18 6 0 0.410631 9.531595 2.233922 19 6 0 1.240643 10.206263 3.112164 20 6 0 2.017317 9.506976 3.996674 21 6 0 2.518048 7.838147 6.464916 22 6 0 2.178748 7.114526 7.595241 23 6 0 1.753534 5.487969 9.367563 24 6 0 1.629718 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077173 6.424796 12.166359 27 6 0 0.734996 6.895691 13.427245 28 6 0 0.578267 8.275884 13.638743 29 6 0 0.769156 9.174213 12.574578 30 6 0 1.110779 8.693117 11.318207 31 6 0 0.224921 8.765766 14.938113 32 1 0 5.475529 7.864038 0.499098 33 1 0 4.818614 5.044440 3.501858 34 1 0 1.149739 6.332860 3.137401 35 1 0 -0.289841 10.037296 1.571066 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607333 4.609553 9.979811 38 1 0 1.197288 5.356376 12.027559 39 1 0 0.589922 6.202773 14.248211 40 1 0 0.648610 10.239213 12.738134 41 1 0 1.258516 9.380716 10.494312 42 1 0 4.640095 8.596528 4.962894 43 1 0 4.957686 6.938575 5.532860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232835 4.850169 7 N 6.539725 5.478733 3.689997 4.039444 4.716360 8 N 5.311257 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703394 4.770348 4.228998 4.269936 10 N 9.380793 14.714885 11.618666 11.771201 11.677240 11 C 7.291270 5.603052 4.940739 4.635511 5.253767 12 C 5.567490 5.705294 5.043440 3.066112 3.803647 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197376 3.861912 18 C 7.140877 2.381253 3.646062 5.091839 4.871070 19 C 6.781608 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716669 4.206047 2.886540 2.994320 23 C 1.698850 8.486385 6.642857 4.471462 4.396627 24 C 2.575517 8.617275 6.099991 4.932266 4.896269 25 C 4.011059 9.847845 7.101515 6.395432 6.336179 26 C 4.700105 10.925795 8.461618 7.346302 7.251909 27 C 6.082071 12.106159 9.476552 8.689211 8.587793 28 C 6.793521 12.319785 9.329918 9.183300 9.101005 29 C 6.343184 11.380669 8.119114 8.448726 8.396606 30 C 5.032686 10.120460 6.916114 7.062326 7.026242 31 C 8.220538 13.632303 10.575223 10.610828 10.521394 32 H 8.342024 5.909593 5.522140 5.653992 6.213989 33 H 4.993397 6.081460 5.629909 2.760994 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135749 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261902 7.710821 5.246466 5.127721 38 H 4.407864 10.957800 8.849325 7.190148 7.080131 39 H 6.765253 12.959695 10.502994 9.471283 9.352738 40 H 7.178132 11.737704 8.247110 9.078418 9.040544 41 H 4.989974 9.453934 5.975308 6.634028 6.632046 42 H 4.939250 6.251109 2.348260 3.314719 4.082156 43 H 3.891798 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048249 0.000000 10 N 15.606494 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128860 16 C 4.557280 3.911112 3.605964 5.629035 12.994174 17 C 5.283280 4.543073 4.602407 6.674800 13.790449 18 C 5.985101 4.769653 5.097301 6.923819 13.772658 19 C 5.951560 4.300278 4.654834 6.200169 12.989033 20 C 5.277388 3.568793 3.633575 5.087786 12.180604 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489888 8.011748 6.828856 2.312322 7.791515 24 C 8.901528 8.063342 7.018160 1.345298 6.878061 25 C 10.325224 9.372764 8.383128 2.446082 5.402306 26 C 11.318310 10.538901 9.469915 3.729639 4.841931 27 C 12.639308 11.763150 10.739325 4.874407 3.516101 28 C 13.055313 11.952630 11.044850 5.079394 2.596645 29 C 12.211041 10.943371 10.134180 4.231010 3.518594 30 C 10.840997 9.620499 8.781766 2.843137 4.843089 31 C 14.461078 13.306016 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029556 34 H 4.368196 4.261530 3.724578 5.829723 13.219672 35 H 6.821054 5.666039 6.106059 7.851115 14.450721 36 H 6.326921 4.811957 4.211763 2.560583 9.753047 37 H 9.204017 8.906645 7.672795 3.347844 7.725796 38 H 11.161068 10.596493 9.443244 4.087567 5.639787 39 H 13.431614 12.664873 11.593698 5.836734 3.497938 40 H 12.711440 11.289267 10.585815 4.867914 3.501520 41 H 10.255526 8.880323 8.146699 2.481503 5.659770 42 H 4.218343 2.507036 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536812 11.814137 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254167 3.831076 2.579234 1.573445 0.000000 16 C 4.425539 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568173 2.581677 3.654543 23 C 8.863072 7.192525 5.639103 4.763541 5.902870 24 C 9.067849 7.623200 5.684935 4.818056 5.814727 25 C 10.432738 9.049764 7.005342 6.189095 7.091690 26 C 11.539667 10.017296 8.129473 7.329453 8.305330 27 C 12.807894 11.342009 9.366607 8.591023 9.503616 28 C 13.080060 11.788444 9.627609 8.875747 9.658154 29 C 12.120498 10.984763 8.704397 7.965589 8.641798 30 C 10.776049 9.613623 7.361250 6.589646 7.309067 31 C 14.455583 13.198262 11.002234 10.272741 11.014330 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767231 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907562 6.551028 5.711266 6.867082 38 H 11.509102 9.850267 8.174968 7.377831 8.443745 39 H 13.671011 12.122779 10.246599 9.478425 10.434595 40 H 12.512654 11.526297 9.154969 8.456393 9.010526 41 H 10.079026 9.078217 6.728471 5.978275 6.574091 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540784 5.715959 6.141026 5.526016 4.324299 23 C 6.509108 7.707579 8.309219 7.852093 6.713303 24 C 6.610702 7.702145 8.074545 7.452033 6.352286 25 C 7.919214 8.922289 9.174658 8.490781 7.467101 26 C 9.044098 10.082918 10.428317 9.813494 8.782224 27 C 10.272671 11.249296 11.504072 10.845112 9.869084 28 C 10.513974 11.390281 11.474966 10.722591 9.826288 29 C 9.569424 10.382285 10.353039 9.530199 8.674622 30 C 8.241171 9.110855 9.149726 8.345395 7.422198 31 C 11.876416 12.705152 12.728607 11.956579 11.112027 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359200 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370998 8.575979 9.255128 8.866916 7.742788 38 H 9.086626 10.192777 10.675515 10.149264 9.077172 39 H 11.152548 12.153104 12.468213 11.851705 10.865046 40 H 9.983462 10.699591 10.530709 9.644215 8.878212 41 H 7.577280 8.379287 8.305162 7.428186 6.543013 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569835 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068038 11.413889 33 H 4.677298 5.292442 6.633094 7.236822 8.683980 34 H 3.900066 4.641357 6.316116 6.645585 8.018845 35 H 6.055598 7.136329 9.255113 8.987712 10.027574 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232704 4.868245 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972315 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896641 6.115266 5.920245 7.114521 43 H 2.762208 3.465093 5.203440 5.370438 6.685017 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551572 13.803889 14.028652 13.026271 11.695791 33 H 9.538205 10.891115 11.453350 10.759526 9.389153 34 H 9.029718 10.313567 10.694863 9.862983 8.514570 35 H 11.277372 12.308084 12.226406 11.087996 9.938576 36 H 6.273535 7.347522 7.337420 6.239084 4.936971 37 H 2.890877 4.227552 5.280979 5.317093 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324707 9.475647 9.584968 8.558950 7.270172 43 H 7.702316 8.952891 9.309835 8.492800 7.165706 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873935 4.171120 0.000000 34 H 12.084333 5.293167 3.905573 0.000000 35 H 13.437250 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861397 37 H 6.615884 10.744233 7.243296 7.070908 10.186591 38 H 4.587020 12.549787 9.268166 8.943751 11.552524 39 H 2.679201 14.685608 11.606364 11.125665 13.273566 40 H 2.681504 13.369167 11.387862 10.377128 11.208250 41 H 4.603677 10.953895 8.965044 7.964006 9.080353 42 H 10.909967 4.599997 3.844975 4.543039 6.155045 43 H 10.686274 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559987 6.341969 4.964682 4.310061 0.000000 41 H 4.127678 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500648 10.409183 8.892959 43 H 3.312479 6.035278 7.669750 9.776303 9.020993 41 42 43 41 H 0.000000 42 H 6.530438 0.000000 43 H 6.653113 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593815039 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2038 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2145 410. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000000069 -0.000000191 2 9 -0.000000676 0.000000782 0.000000281 3 9 0.000000091 0.000000093 0.000000145 4 8 -0.000000429 0.000000110 -0.000000211 5 1 -0.000000487 0.000000205 -0.000000107 6 7 -0.000000827 0.000000039 -0.000000513 7 7 -0.000000464 0.000000012 -0.000000263 8 7 -0.000000449 -0.000000030 -0.000000366 9 7 0.000000226 -0.000000102 0.000000043 10 7 0.000001283 -0.000000471 0.000000382 11 6 -0.000000666 0.000000019 -0.000000349 12 6 -0.000000682 -0.000000014 -0.000000461 13 6 -0.000000259 -0.000000106 -0.000000288 14 6 -0.000000238 0.000000066 -0.000000124 15 6 -0.000000285 0.000000216 0.000000054 16 6 -0.000000439 0.000000437 0.000000135 17 6 -0.000000462 0.000000656 0.000000268 18 6 -0.000000312 0.000000611 0.000000383 19 6 -0.000000159 0.000000450 0.000000270 20 6 -0.000000066 0.000000225 0.000000183 21 6 -0.000000019 0.000000016 -0.000000029 22 6 0.000000010 -0.000000088 -0.000000013 23 6 0.000000016 -0.000000159 -0.000000135 24 6 0.000000265 -0.000000167 -0.000000004 25 6 0.000000452 -0.000000229 0.000000075 26 6 0.000000467 -0.000000294 0.000000044 27 6 0.000000670 -0.000000360 0.000000103 28 6 0.000000886 -0.000000357 0.000000251 29 6 0.000000889 -0.000000294 0.000000303 30 6 0.000000667 -0.000000226 0.000000212 31 6 0.000001099 -0.000000412 0.000000337 32 1 -0.000000725 0.000000103 -0.000000364 33 1 -0.000000731 -0.000000074 -0.000000527 34 1 -0.000000609 0.000000445 0.000000012 35 1 -0.000000298 0.000000759 0.000000504 36 1 0.000000132 -0.000000020 0.000000077 37 1 -0.000000025 -0.000000183 -0.000000186 38 1 0.000000305 -0.000000303 -0.000000071 39 1 0.000000684 -0.000000407 0.000000069 40 1 0.000001038 -0.000000282 0.000000402 41 1 0.000000664 -0.000000180 0.000000259 42 1 -0.000000102 -0.000000163 -0.000000209 43 1 -0.000000245 -0.000000254 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000399 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 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= -1.82D-11 DEPred=-2.77D-12 R= 6.58D+00 Trust test= 6.58D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00344 0.00404 0.00519 0.00845 Eigenvalues --- 0.01238 0.01467 0.01484 0.01622 0.01735 Eigenvalues --- 0.01758 0.01779 0.01949 0.02013 0.02018 Eigenvalues --- 0.02020 0.02071 0.02084 0.02088 0.02127 Eigenvalues --- 0.02131 0.02136 0.02160 0.02167 0.02230 Eigenvalues --- 0.02251 0.02321 0.02385 0.02427 0.02451 Eigenvalues --- 0.02511 0.03709 0.04633 0.04814 0.05479 Eigenvalues --- 0.05765 0.06347 0.06449 0.07230 0.07612 Eigenvalues --- 0.07813 0.08160 0.09476 0.12415 0.12941 Eigenvalues --- 0.15040 0.15406 0.15792 0.15945 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16105 Eigenvalues --- 0.16239 0.17276 0.19082 0.19815 0.22046 Eigenvalues --- 0.22641 0.22777 0.23071 0.23347 0.23766 Eigenvalues --- 0.23991 0.24057 0.24373 0.24622 0.24913 Eigenvalues --- 0.25076 0.25098 0.25328 0.25738 0.25876 Eigenvalues --- 0.26543 0.27999 0.31124 0.32982 0.33513 Eigenvalues --- 0.34424 0.34618 0.35023 0.35093 0.35289 Eigenvalues --- 0.35384 0.35401 0.35473 0.35572 0.35703 Eigenvalues --- 0.35906 0.35973 0.36223 0.36594 0.38744 Eigenvalues --- 0.39088 0.39880 0.40383 0.41342 0.41949 Eigenvalues --- 0.42453 0.42642 0.44130 0.44723 0.44950 Eigenvalues --- 0.45437 0.45907 0.46105 0.46109 0.48091 Eigenvalues --- 0.48298 0.49608 0.50456 0.50619 0.50956 Eigenvalues --- 0.52352 0.53038 0.53489 0.54577 0.55259 Eigenvalues --- 0.58670 0.64570 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.80521279D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.99707618D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 0.12300 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09279 -0.00000 0.00000 -0.00006 -0.00006 -3.09284 D80 0.04893 -0.00000 0.00000 -0.00006 -0.00006 0.04888 D81 0.05842 -0.00000 0.00000 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0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.576329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177832 5.329229 7.730227 2 9 0 -0.352474 7.442777 1.382458 3 9 0 2.911017 10.177851 4.807653 4 8 0 2.682640 5.922034 5.015285 5 1 0 1.733429 5.730345 4.977673 6 7 0 5.247894 6.055617 1.650986 7 7 0 4.962064 8.134408 2.519941 8 7 0 4.760494 7.181964 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062203 9.163214 15.993526 11 6 0 5.250021 7.406135 1.452427 12 6 0 4.932712 5.954867 2.932706 13 6 0 4.388217 7.547655 4.827108 14 6 0 2.872758 7.325375 5.117550 15 6 0 1.983340 8.111508 4.084758 16 6 0 1.174384 7.414388 3.177099 17 6 0 0.426994 8.132311 2.250379 18 6 0 0.410610 9.531572 2.233929 19 6 0 1.240620 10.206248 3.112167 20 6 0 2.017303 9.506968 3.996676 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753549 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077106 6.424792 12.166344 27 6 0 0.734926 6.895689 13.427228 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769220 9.174220 12.574590 30 6 0 1.110845 8.693122 11.318220 31 6 0 0.224915 8.765770 14.938108 32 1 0 5.475517 7.864057 0.499090 33 1 0 4.818630 5.044455 3.501853 34 1 0 1.149749 6.332844 3.137409 35 1 0 -0.289869 10.037266 1.571076 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607356 4.609551 9.979815 38 1 0 1.197165 5.356367 12.027533 39 1 0 0.589799 6.202768 14.248182 40 1 0 0.648724 10.239224 12.738157 41 1 0 1.258633 9.380724 10.494337 42 1 0 4.640091 8.596543 4.962888 43 1 0 4.957698 6.938593 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775850 5.693711 4.232834 4.850166 7 N 6.539729 5.478735 3.689997 4.039445 4.716359 8 N 5.311261 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269936 10 N 9.380795 14.714872 11.618661 11.771201 11.677239 11 C 7.291273 5.603052 4.940738 4.635511 5.253766 12 C 5.567494 5.705290 5.043439 3.066111 3.803644 13 C 4.270283 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479656 2.555326 16 C 5.107424 2.356445 3.648470 2.807291 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932266 4.896267 25 C 4.011060 9.847834 7.101514 6.395432 6.336177 26 C 4.700106 10.925758 8.461620 7.346302 7.251897 27 C 6.082072 12.106124 9.476552 8.689211 8.587784 28 C 6.793522 12.319772 9.329915 9.183300 9.101004 29 C 6.343185 11.380681 8.119106 8.448726 8.396614 30 C 5.032686 10.120476 6.916106 7.062327 7.026251 31 C 8.220539 13.632291 10.575219 10.610828 10.521393 32 H 8.342027 5.909593 5.522139 5.653992 6.213988 33 H 4.993401 6.081455 5.629908 2.760992 3.488116 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261892 7.710821 5.246466 5.127719 38 H 4.407866 10.957742 8.849331 7.190148 7.080111 39 H 6.765254 12.959644 10.502997 9.471282 9.352723 40 H 7.178132 11.737734 8.247098 9.078419 9.040558 41 H 4.989975 9.453975 5.975296 6.634029 6.632065 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545026 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128854 16 C 4.557276 3.911113 3.605963 5.629031 12.994166 17 C 5.283276 4.543075 4.602407 6.674795 13.790437 18 C 5.985098 4.769654 5.097300 6.923813 13.772645 19 C 5.951557 4.300279 4.654834 6.200164 12.989021 20 C 5.277386 3.568793 3.633574 5.087783 12.180597 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489892 8.011753 6.828862 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372767 8.383132 2.446081 5.402306 26 C 11.318326 10.538917 9.469934 3.729640 4.841931 27 C 12.639322 11.763164 10.739342 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079393 2.596645 29 C 12.211033 10.943359 10.134170 4.231008 3.518595 30 C 10.840988 9.620487 8.781755 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368192 4.261531 3.724577 5.829719 13.219666 35 H 6.821051 5.666040 6.106058 7.851108 14.450705 36 H 6.326919 4.811957 4.211762 2.560582 9.753043 37 H 9.204021 8.906649 7.672799 3.347844 7.725800 38 H 11.161097 10.596522 9.443277 4.087570 5.639787 39 H 13.431636 12.664896 11.593722 5.836735 3.497938 40 H 12.711423 11.289246 10.585795 4.867911 3.501520 41 H 10.255505 8.880298 8.146674 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039178 3.615109 2.580262 1.401510 17 C 4.942231 5.050577 4.761580 3.854034 2.405741 18 C 5.343044 5.807797 5.146053 4.386883 2.813472 19 C 5.164365 5.633648 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192530 5.639109 4.763542 5.902866 24 C 9.067852 7.623204 5.684940 4.818056 5.814724 25 C 10.432742 9.049769 7.005347 6.189095 7.091685 26 C 11.539683 10.017315 8.129494 7.329456 8.305318 27 C 12.807908 11.342026 9.366625 8.591025 9.503605 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120488 10.984754 8.704386 7.965585 8.641799 30 C 10.776038 9.613613 7.361237 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217281 34 H 4.561070 3.807306 3.849484 2.806214 2.180823 35 H 6.134110 6.767228 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685362 7.907567 6.551033 5.711266 6.867078 38 H 11.509130 9.850299 8.175003 7.377837 8.443728 39 H 13.671033 12.122803 10.246626 9.478428 10.434579 40 H 12.512635 11.526280 9.154946 8.456388 9.010532 41 H 10.079004 9.078195 6.728442 5.978269 6.574102 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540781 5.715955 6.141022 5.526014 4.324297 23 C 6.509102 7.707570 8.309211 7.852087 6.713300 24 C 6.610696 7.702136 8.074537 7.452027 6.352282 25 C 7.919207 8.922279 9.174647 8.490773 7.467096 26 C 9.044075 10.082888 10.428287 9.813473 8.782213 27 C 10.272649 11.249267 11.504043 10.845091 9.869073 28 C 10.513966 11.390270 11.474954 10.722581 9.826281 29 C 9.569431 10.382294 10.353046 9.530202 8.674621 30 C 8.241180 9.110867 9.149736 8.345400 7.422198 31 C 11.876408 12.705140 12.728594 11.956568 11.112020 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359195 5.512486 6.416579 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086592 10.192731 10.675471 10.149235 9.077157 39 H 11.152518 12.153062 12.468173 11.851677 10.865031 40 H 9.983479 10.699613 10.530730 9.644226 8.878215 41 H 7.577305 8.379320 8.305193 7.428206 6.543021 42 H 4.074023 5.032237 5.119571 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677298 5.292443 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255103 8.987702 10.027561 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972309 6.209212 5.929246 4.636920 3.411843 41 H 4.494653 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551586 13.803901 14.028653 13.026260 11.695781 33 H 9.538225 10.891133 11.453355 10.759519 9.389145 34 H 9.029696 10.313547 10.694857 9.862992 8.514581 35 H 11.277336 12.308049 12.226391 11.088005 9.938589 36 H 6.273537 7.347523 7.337418 6.239077 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324731 9.475668 9.584971 8.558935 7.270155 43 H 7.702348 8.952920 9.309843 8.492786 7.165689 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084327 5.293166 3.905567 0.000000 35 H 13.437234 6.253932 7.399515 4.271843 0.000000 36 H 8.657387 6.852910 5.460121 4.524654 5.861398 37 H 6.615888 10.744237 7.243301 7.070902 10.186582 38 H 4.587020 12.549813 9.268199 8.943716 11.552471 39 H 2.679201 14.685628 11.606391 11.125635 13.273516 40 H 2.681504 13.369147 11.387847 10.377147 11.208276 41 H 4.603677 10.953874 8.965024 7.964033 9.080391 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686281 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559978 6.341974 4.964681 4.310061 0.000000 41 H 4.127666 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500688 10.409213 8.892931 43 H 3.312478 6.035286 7.669804 9.776345 9.020964 41 42 43 41 H 0.000000 42 H 6.530400 0.000000 43 H 6.653074 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595550400 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000053 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1992 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1723 224. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000200 -0.000000095 -0.000000184 2 9 -0.000000664 0.000000798 0.000000300 3 9 0.000000128 0.000000080 0.000000145 4 8 -0.000000497 0.000000061 -0.000000191 5 1 -0.000000405 0.000000237 -0.000000091 6 7 -0.000000800 0.000000031 -0.000000433 7 7 -0.000000433 -0.000000036 -0.000000328 8 7 -0.000000486 -0.000000067 -0.000000267 9 7 0.000000250 -0.000000160 0.000000045 10 7 0.000001270 -0.000000455 0.000000424 11 6 -0.000000676 0.000000125 -0.000000456 12 6 -0.000000684 -0.000000061 -0.000000503 13 6 -0.000000242 -0.000000149 -0.000000250 14 6 -0.000000200 0.000000036 -0.000000085 15 6 -0.000000244 0.000000343 0.000000099 16 6 -0.000000510 0.000000460 0.000000044 17 6 -0.000000519 0.000000495 0.000000192 18 6 -0.000000280 0.000000652 0.000000355 19 6 -0.000000001 0.000000428 0.000000441 20 6 -0.000000225 0.000000274 0.000000099 21 6 -0.000000042 -0.000000038 -0.000000014 22 6 0.000000019 0.000000024 -0.000000078 23 6 0.000000019 -0.000000119 -0.000000095 24 6 0.000000200 -0.000000178 -0.000000007 25 6 0.000000462 -0.000000248 0.000000114 26 6 0.000000484 -0.000000302 -0.000000014 27 6 0.000000695 -0.000000380 0.000000139 28 6 0.000000884 -0.000000346 0.000000239 29 6 0.000000861 -0.000000260 0.000000266 30 6 0.000000665 -0.000000247 0.000000220 31 6 0.000001107 -0.000000427 0.000000318 32 1 -0.000000721 0.000000106 -0.000000375 33 1 -0.000000738 -0.000000030 -0.000000520 34 1 -0.000000607 0.000000451 0.000000037 35 1 -0.000000345 0.000000758 0.000000480 36 1 0.000000146 -0.000000020 0.000000044 37 1 -0.000000018 -0.000000177 -0.000000185 38 1 0.000000329 -0.000000284 -0.000000065 39 1 0.000000694 -0.000000400 0.000000072 40 1 0.000001027 -0.000000302 0.000000400 41 1 0.000000646 -0.000000184 0.000000255 42 1 -0.000000090 -0.000000164 -0.000000204 43 1 -0.000000260 -0.000000232 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000024 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= 1.82D-11 DEPred=-5.58D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00337 0.00404 0.00530 0.00838 Eigenvalues --- 0.01234 0.01467 0.01485 0.01622 0.01735 Eigenvalues --- 0.01758 0.01781 0.01949 0.02012 0.02018 Eigenvalues --- 0.02019 0.02066 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02234 Eigenvalues --- 0.02261 0.02322 0.02387 0.02427 0.02451 Eigenvalues --- 0.02511 0.03716 0.04632 0.04814 0.05480 Eigenvalues --- 0.05763 0.06329 0.06434 0.07223 0.07604 Eigenvalues --- 0.07809 0.08160 0.09473 0.12406 0.12937 Eigenvalues --- 0.15061 0.15374 0.15792 0.15944 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16104 Eigenvalues --- 0.16237 0.17296 0.19087 0.19773 0.22045 Eigenvalues --- 0.22629 0.22782 0.23070 0.23354 0.23766 Eigenvalues --- 0.23995 0.24061 0.24382 0.24625 0.24915 Eigenvalues --- 0.25078 0.25091 0.25332 0.25748 0.25897 Eigenvalues --- 0.26537 0.27998 0.31114 0.32988 0.33517 Eigenvalues --- 0.34424 0.34616 0.35023 0.35089 0.35288 Eigenvalues --- 0.35384 0.35402 0.35474 0.35572 0.35704 Eigenvalues --- 0.35905 0.35977 0.36217 0.36595 0.38730 Eigenvalues --- 0.39078 0.39883 0.40388 0.41349 0.41950 Eigenvalues --- 0.42452 0.42716 0.44125 0.44739 0.44949 Eigenvalues --- 0.45441 0.45914 0.46105 0.46114 0.48068 Eigenvalues --- 0.48288 0.49592 0.50464 0.50626 0.50957 Eigenvalues --- 0.52354 0.53040 0.53516 0.54584 0.55279 Eigenvalues --- 0.58659 0.64560 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.60389940D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.07311224D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79297 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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-3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00001 -0.00001 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D79 -3.09284 0.00000 0.00000 0.00008 0.00008 -3.09277 D80 0.04888 0.00000 0.00000 0.00008 0.00008 0.04895 D81 0.05835 0.00000 0.00000 0.00008 0.00008 0.05844 D82 -3.08311 0.00000 0.00000 0.00008 0.00008 -3.08303 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.890888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177806 5.329230 7.730221 2 9 0 -0.352464 7.442816 1.382440 3 9 0 2.911038 10.177850 4.807656 4 8 0 2.682615 5.922036 5.015281 5 1 0 1.733403 5.730356 4.977666 6 7 0 5.247891 6.055594 1.650996 7 7 0 4.962074 8.134387 2.519950 8 7 0 4.760491 7.181945 3.475035 9 7 0 1.860815 7.715372 8.756004 10 7 0 -0.062190 9.163205 15.993534 11 6 0 5.250031 7.406113 1.452437 12 6 0 4.932700 5.954846 2.932714 13 6 0 4.388211 7.547639 4.827114 14 6 0 2.872748 7.325374 5.117548 15 6 0 1.983342 8.111518 4.084753 16 6 0 1.174384 7.414408 3.177089 17 6 0 0.427006 8.132340 2.250366 18 6 0 0.410638 9.531602 2.233918 19 6 0 1.240650 10.206268 3.112162 20 6 0 2.017321 9.506978 3.996673 21 6 0 2.518045 7.838148 6.464915 22 6 0 2.178744 7.114527 7.595240 23 6 0 1.753529 5.487970 9.367562 24 6 0 1.629716 6.834937 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077194 6.424797 12.166364 27 6 0 0.735019 6.895692 13.427251 28 6 0 0.578269 8.275883 13.638744 29 6 0 0.769137 9.174211 12.574574 30 6 0 1.110759 8.693115 11.318203 31 6 0 0.224925 8.765764 14.938115 32 1 0 5.475535 7.864032 0.499101 33 1 0 4.818607 5.044435 3.501860 34 1 0 1.149737 6.332865 3.137398 35 1 0 -0.289832 10.037304 1.571061 36 1 0 2.519133 8.914713 6.591568 37 1 0 1.607326 4.609554 9.979810 38 1 0 1.197327 5.356378 12.027568 39 1 0 0.589963 6.202774 14.248221 40 1 0 0.648574 10.239210 12.738127 41 1 0 1.258479 9.380714 10.494304 42 1 0 4.640095 8.596524 4.962896 43 1 0 4.957681 6.938570 5.532863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152891 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816906 4.495444 4.603904 0.969103 0.000000 6 N 6.849088 5.775853 5.693714 4.232834 4.850169 7 N 6.539724 5.478733 3.689998 4.039444 4.716360 8 N 5.311255 5.530761 3.764546 2.877029 3.678080 9 N 2.616560 7.703398 4.770348 4.228998 4.269937 10 N 9.380793 14.714892 11.618668 11.771201 11.677241 11 C 7.291268 5.603052 4.940740 4.635511 5.253768 12 C 5.567488 5.705293 5.043440 3.066112 3.803647 13 C 4.270277 5.860952 3.016692 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590031 3.633958 2.377591 2.479657 2.555327 16 C 5.107430 2.356445 3.648470 2.807292 2.527967 17 C 6.399339 1.355107 4.110263 4.197377 3.861912 18 C 7.140880 2.381253 3.646062 5.091839 4.871071 19 C 6.781610 3.628583 2.380274 4.904668 4.874084 20 C 5.605241 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850442 2.893987 2.408321 2.696361 22 C 1.790393 6.716672 4.206047 2.886540 2.994320 23 C 1.698850 8.486389 6.642857 4.471461 4.396628 24 C 2.575517 8.617280 6.099991 4.932266 4.896270 25 C 4.011059 9.847851 7.101516 6.395432 6.336180 26 C 4.700104 10.925810 8.461618 7.346302 7.251913 27 C 6.082070 12.106173 9.476552 8.689210 8.587797 28 C 6.793520 12.319791 9.329920 9.183300 9.101006 29 C 6.343184 11.380668 8.119116 8.448726 8.396604 30 C 5.032686 10.120457 6.916116 7.062326 7.026239 31 C 8.220537 13.632310 10.575225 10.610828 10.521394 32 H 8.342023 5.909593 5.522142 5.653992 6.213990 33 H 4.993394 6.081460 5.629909 2.760994 3.488119 34 H 4.812301 2.562904 4.547071 2.458646 2.022442 35 H 8.135752 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429821 9.261907 7.710821 5.246466 5.127722 38 H 4.407863 10.957820 8.849323 7.190147 7.080138 39 H 6.765252 12.959714 10.502994 9.471283 9.352744 40 H 7.178132 11.737697 8.247113 9.078418 9.040541 41 H 4.989974 9.453923 5.975311 6.634028 6.632041 42 H 4.939248 6.251108 2.348260 3.314719 4.082156 43 H 3.891795 6.758544 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606492 14.416628 13.560843 7.627320 0.000000 11 C 1.365038 1.323967 2.093037 8.057575 15.580455 12 C 1.323743 2.218476 1.352605 6.815177 14.346690 13 C 3.612889 2.448795 1.449290 4.674617 12.128687 14 C 4.389832 3.430350 2.506391 3.796639 11.413963 15 C 4.561499 3.364814 2.991390 4.689620 12.128863 16 C 4.557279 3.911112 3.605964 5.629038 12.994178 17 C 5.283280 4.543073 4.602407 6.674803 13.790455 18 C 5.985101 4.769653 5.097301 6.923822 13.772665 19 C 5.951560 4.300279 4.654834 6.200171 12.989038 20 C 5.277389 3.568794 3.633575 5.087787 12.180608 21 C 5.814067 4.650139 3.794542 2.386653 9.960319 22 C 6.773111 5.877552 4.862721 1.345164 8.930297 23 C 8.489885 8.011746 6.828854 2.312322 7.791514 24 C 8.901526 8.063341 7.018158 1.345298 6.878061 25 C 10.325222 9.372763 8.383126 2.446082 5.402306 26 C 11.318303 10.538895 9.469908 3.729638 4.841931 27 C 12.639302 11.763145 10.739319 4.874406 3.516101 28 C 13.055311 11.952629 11.044848 5.079394 2.596645 29 C 12.211043 10.943374 10.134183 4.231011 3.518594 30 C 10.840999 9.620502 8.781769 2.843137 4.843089 31 C 14.461076 13.306015 12.429080 6.480583 1.163746 32 H 2.156184 2.102514 3.135716 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594579 14.029553 34 H 4.368196 4.261530 3.724578 5.829725 13.219676 35 H 6.821054 5.666039 6.106059 7.851119 14.450730 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204014 8.906643 7.672792 3.347844 7.725794 38 H 11.161058 10.596483 9.443233 4.087566 5.639787 39 H 13.431605 12.664866 11.593689 5.836734 3.497938 40 H 12.711445 11.289274 10.585821 4.867915 3.501520 41 H 10.255532 8.880331 8.146706 2.481504 5.659770 42 H 4.218343 2.507035 2.056517 4.784192 12.004482 43 H 3.991586 3.241550 2.081531 4.536809 11.814133 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831075 2.579234 1.573445 0.000000 16 C 4.425539 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164367 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502860 1.484638 2.454753 22 C 6.873999 5.537895 3.568172 2.581677 3.654544 23 C 8.863070 7.192522 5.639100 4.763541 5.902871 24 C 9.067847 7.623197 5.684932 4.818056 5.814729 25 C 10.432737 9.049762 7.005340 6.189095 7.091692 26 C 11.539662 10.017289 8.129465 7.329452 8.305334 27 C 12.807889 11.342003 9.366600 8.591023 9.503621 28 C 13.080059 11.788442 9.627607 8.875747 9.658157 29 C 12.120501 10.984764 8.704400 7.965590 8.641799 30 C 10.776052 9.613625 7.361253 6.589647 7.309067 31 C 14.455582 13.198260 11.002232 10.272741 11.014333 32 H 1.081384 3.140403 4.473709 5.328668 5.011343 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911296 2.196310 2.686320 37 H 9.685356 7.907559 6.551026 5.711266 6.867083 38 H 11.509093 9.850256 8.174956 7.377828 8.443750 39 H 13.671004 12.122769 10.246590 9.478424 10.434600 40 H 12.512660 11.526302 9.154975 8.456395 9.010525 41 H 10.079033 9.078223 6.728480 5.978277 6.574088 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713960 5.020985 4.298917 3.021248 22 C 4.540785 5.715961 6.141028 5.526018 4.324299 23 C 6.509112 7.707583 8.309223 7.852096 6.713305 24 C 6.610705 7.702149 8.074550 7.452036 6.352287 25 C 7.919218 8.922294 9.174663 8.490785 7.467103 26 C 9.044106 10.082930 10.428328 9.813502 8.782228 27 C 10.272679 11.249308 11.504084 10.845120 9.869089 28 C 10.513978 11.390287 11.474972 10.722596 9.826291 29 C 9.569424 10.382284 10.353040 9.530200 8.674623 30 C 8.241170 9.110854 9.149725 8.345395 7.422198 31 C 11.876421 12.705158 12.728614 11.956584 11.112031 32 H 5.086618 5.350380 5.607456 5.499855 5.185704 33 H 4.359199 5.512490 6.416582 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.371001 8.575983 9.255131 8.866919 7.742789 38 H 9.086638 10.192793 10.675530 10.149274 9.077177 39 H 11.152559 12.153119 12.468229 11.851716 10.865051 40 H 9.983458 10.699586 10.530705 9.644213 8.878212 41 H 7.577274 8.379278 8.305154 7.428182 6.543011 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187281 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812240 2.442871 0.000000 24 C 3.544704 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048151 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493973 5.569835 4.984208 3.769657 2.428698 30 C 5.125019 4.182462 3.806719 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906997 10.068037 11.413888 33 H 4.677298 5.292440 6.633090 7.236818 8.683977 34 H 3.900066 4.641359 6.316119 6.645588 8.018849 35 H 6.055599 7.136332 9.255117 8.987717 10.027580 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237682 2.944950 38 H 6.232702 4.868243 2.720718 2.752448 2.169527 39 H 8.183629 6.900556 5.068103 4.663199 3.411362 40 H 6.972317 6.209215 5.929243 4.636920 3.411843 41 H 4.494663 3.793029 4.082656 2.679157 2.152291 42 H 2.708190 3.896640 6.115264 5.920243 7.114518 43 H 2.762207 3.465091 5.203436 5.370434 6.685013 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551567 13.803885 14.028651 13.026274 11.695795 33 H 9.538197 10.891108 11.453346 10.759527 9.389155 34 H 9.029726 10.313575 10.694866 9.862982 8.514568 35 H 11.277386 12.308098 12.226413 11.087996 9.938575 36 H 6.273534 7.347521 7.337421 6.239086 4.936973 37 H 2.890877 4.227552 5.280978 5.317091 4.325893 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324699 9.475640 9.584966 8.558954 7.270177 43 H 7.702304 8.952881 9.309832 8.492803 7.165710 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873932 4.171120 0.000000 34 H 12.084337 5.293167 3.905572 0.000000 35 H 13.437258 6.253932 7.399519 4.271843 0.000000 36 H 8.657391 6.852912 5.460122 4.524652 5.861398 37 H 6.615882 10.744231 7.243292 7.070912 10.186596 38 H 4.587020 12.549778 9.268154 8.943764 11.552543 39 H 2.679201 14.685601 11.606354 11.125676 13.273584 40 H 2.681504 13.369173 11.387866 10.377124 11.208244 41 H 4.603678 10.953903 8.965049 7.963999 9.080344 42 H 10.909966 4.599997 3.844975 4.543038 6.155044 43 H 10.686271 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630159 2.217918 0.000000 39 H 8.348691 4.668266 2.452871 0.000000 40 H 6.559990 6.341967 4.964682 4.310061 0.000000 41 H 4.127682 4.811483 4.306961 4.963678 2.478657 42 H 2.693009 7.089643 8.500634 10.409172 8.892968 43 H 3.312479 6.035274 7.669732 9.776289 9.021001 41 42 43 41 H 0.000000 42 H 6.530449 0.000000 43 H 6.653125 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098775 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593150760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000070 0.000040 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2736 2502. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000187 -0.000000067 -0.000000200 2 9 -0.000000678 0.000000781 0.000000277 3 9 0.000000041 0.000000055 0.000000116 4 8 -0.000000452 0.000000109 -0.000000221 5 1 -0.000000463 0.000000211 -0.000000105 6 7 -0.000000832 0.000000026 -0.000000490 7 7 -0.000000471 0.000000046 -0.000000274 8 7 -0.000000443 -0.000000043 -0.000000374 9 7 0.000000220 -0.000000102 0.000000034 10 7 0.000001276 -0.000000458 0.000000417 11 6 -0.000000665 0.000000014 -0.000000336 12 6 -0.000000682 -0.000000029 -0.000000481 13 6 -0.000000254 -0.000000100 -0.000000285 14 6 -0.000000224 0.000000031 -0.000000109 15 6 -0.000000292 0.000000283 0.000000051 16 6 -0.000000439 0.000000424 0.000000142 17 6 -0.000000478 0.000000597 0.000000252 18 6 -0.000000324 0.000000638 0.000000381 19 6 -0.000000109 0.000000457 0.000000325 20 6 -0.000000023 0.000000248 0.000000189 21 6 -0.000000032 0.000000050 -0.000000009 22 6 0.000000012 -0.000000090 -0.000000032 23 6 0.000000010 -0.000000155 -0.000000131 24 6 0.000000286 -0.000000172 0.000000003 25 6 0.000000446 -0.000000230 0.000000070 26 6 0.000000467 -0.000000297 0.000000061 27 6 0.000000661 -0.000000326 0.000000118 28 6 0.000000879 -0.000000334 0.000000280 29 6 0.000000886 -0.000000320 0.000000336 30 6 0.000000658 -0.000000211 0.000000234 31 6 0.000001129 -0.000000459 0.000000221 32 1 -0.000000727 0.000000105 -0.000000359 33 1 -0.000000729 -0.000000065 -0.000000533 34 1 -0.000000607 0.000000439 0.000000016 35 1 -0.000000308 0.000000764 0.000000492 36 1 0.000000133 -0.000000032 0.000000073 37 1 -0.000000025 -0.000000185 -0.000000188 38 1 0.000000302 -0.000000301 -0.000000068 39 1 0.000000688 -0.000000404 0.000000058 40 1 0.000001041 -0.000000296 0.000000394 41 1 0.000000665 -0.000000182 0.000000256 42 1 -0.000000103 -0.000000169 -0.000000211 43 1 -0.000000251 -0.000000253 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000017 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -1.91D-11 DEPred=-9.89D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00336 0.00404 0.00518 0.00846 Eigenvalues --- 0.01238 0.01468 0.01485 0.01621 0.01736 Eigenvalues --- 0.01758 0.01781 0.01949 0.02013 0.02018 Eigenvalues --- 0.02021 0.02071 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02137 0.02160 0.02167 0.02231 Eigenvalues --- 0.02253 0.02321 0.02386 0.02427 0.02451 Eigenvalues --- 0.02511 0.03711 0.04631 0.04813 0.05478 Eigenvalues --- 0.05764 0.06351 0.06460 0.07225 0.07611 Eigenvalues --- 0.07807 0.08159 0.09478 0.12409 0.12932 Eigenvalues --- 0.15035 0.15411 0.15793 0.15943 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16105 Eigenvalues --- 0.16241 0.17278 0.19077 0.19819 0.22046 Eigenvalues --- 0.22649 0.22777 0.23071 0.23338 0.23766 Eigenvalues --- 0.23990 0.24063 0.24380 0.24612 0.24913 Eigenvalues --- 0.25078 0.25097 0.25336 0.25738 0.25875 Eigenvalues --- 0.26547 0.28013 0.31134 0.32987 0.33509 Eigenvalues --- 0.34426 0.34619 0.35024 0.35096 0.35289 Eigenvalues --- 0.35384 0.35402 0.35475 0.35572 0.35705 Eigenvalues --- 0.35905 0.35973 0.36237 0.36592 0.38758 Eigenvalues --- 0.39098 0.39881 0.40413 0.41348 0.41951 Eigenvalues --- 0.42436 0.42689 0.44132 0.44713 0.44948 Eigenvalues --- 0.45429 0.45911 0.46107 0.46110 0.48099 Eigenvalues --- 0.48261 0.49585 0.50456 0.50642 0.50962 Eigenvalues --- 0.52358 0.53035 0.53511 0.54591 0.55298 Eigenvalues --- 0.58679 0.64590 1.25610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.54058552D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14980770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12301 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09277 -0.00000 0.00000 -0.00006 -0.00006 -3.09283 D80 0.04895 -0.00000 0.00000 -0.00006 -0.00006 0.04889 D81 0.05844 -0.00000 0.00000 -0.00006 -0.00006 0.05838 D82 -3.08303 -0.00000 0.00000 -0.00006 -0.00006 -3.08309 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.625267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177826 5.329229 7.730226 2 9 0 -0.352472 7.442786 1.382455 3 9 0 2.911023 10.177851 4.807654 4 8 0 2.682634 5.922035 5.015284 5 1 0 1.733423 5.730347 4.977671 6 7 0 5.247893 6.055612 1.650988 7 7 0 4.962066 8.134403 2.519943 8 7 0 4.760493 7.181959 3.475029 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163212 15.993527 11 6 0 5.250023 7.406130 1.452428 12 6 0 4.932709 5.954861 2.932707 13 6 0 4.388216 7.547651 4.827109 14 6 0 2.872756 7.325375 5.117549 15 6 0 1.983341 8.111510 4.084757 16 6 0 1.174384 7.414393 3.177097 17 6 0 0.426997 8.132318 2.250377 18 6 0 0.410617 9.531579 2.233927 19 6 0 1.240628 10.206253 3.112166 20 6 0 2.017309 9.506971 3.996675 21 6 0 2.518054 7.838147 6.464917 22 6 0 2.178756 7.114526 7.595243 23 6 0 1.753544 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095110 26 6 0 1.077128 6.424794 12.166349 27 6 0 0.734949 6.895690 13.427234 28 6 0 0.578264 8.275886 13.638741 29 6 0 0.769199 9.174218 12.574586 30 6 0 1.110823 8.693120 11.318216 31 6 0 0.224916 8.765769 14.938109 32 1 0 5.475520 7.864050 0.499092 33 1 0 4.818624 5.044450 3.501854 34 1 0 1.149745 6.332849 3.137407 35 1 0 -0.289860 10.037276 1.571073 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607348 4.609552 9.979813 38 1 0 1.197205 5.356370 12.027542 39 1 0 0.589839 6.202770 14.248192 40 1 0 0.648686 10.239220 12.738149 41 1 0 1.258594 9.380721 10.494329 42 1 0 4.640093 8.596539 4.962889 43 1 0 4.957695 6.938587 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849092 5.775851 5.693711 4.232834 4.850166 7 N 6.539728 5.478734 3.689997 4.039444 4.716359 8 N 5.311260 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269936 10 N 9.380794 14.714875 11.618663 11.771201 11.677239 11 C 7.291272 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705291 5.043439 3.066111 3.803644 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807291 2.527964 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716666 4.206047 2.886540 2.994320 23 C 1.698850 8.486377 6.642857 4.471462 4.396626 24 C 2.575517 8.617268 6.099991 4.932266 4.896268 25 C 4.011059 9.847837 7.101514 6.395432 6.336178 26 C 4.700105 10.925770 8.461620 7.346302 7.251901 27 C 6.082072 12.106135 9.476552 8.689211 8.587787 28 C 6.793522 12.319775 9.329916 9.183300 9.101004 29 C 6.343185 11.380676 8.119109 8.448726 8.396611 30 C 5.032686 10.120470 6.916109 7.062326 7.026248 31 C 8.220538 13.632294 10.575220 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213988 33 H 4.993400 6.081456 5.629908 2.760992 3.488116 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127608 2.220686 3.386374 3.655433 37 H 2.429820 9.261894 7.710821 5.246466 5.127719 38 H 4.407866 10.957760 8.849329 7.190148 7.080117 39 H 6.765254 12.959660 10.502996 9.471282 9.352728 40 H 7.178132 11.737723 8.247102 9.078418 9.040553 41 H 4.989974 9.453961 5.975300 6.634029 6.632059 42 H 4.939253 6.251109 2.348260 3.314719 4.082156 43 H 3.891803 6.758544 3.899694 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689616 12.128855 16 C 4.557277 3.911113 3.605964 5.629032 12.994168 17 C 5.283277 4.543074 4.602407 6.674796 13.790440 18 C 5.985098 4.769653 5.097300 6.923815 13.772649 19 C 5.951557 4.300278 4.654833 6.200166 12.989024 20 C 5.277386 3.568792 3.633574 5.087784 12.180599 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828860 2.312322 7.791516 24 C 8.901530 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372767 8.383131 2.446082 5.402306 26 C 11.318321 10.538912 9.469928 3.729639 4.841931 27 C 12.639318 11.763160 10.739336 4.874407 3.516101 28 C 13.055315 11.952632 11.044852 5.079394 2.596645 29 C 12.211036 10.943363 10.134173 4.231009 3.518594 30 C 10.840991 9.620491 8.781759 2.843135 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368194 4.261531 3.724578 5.829720 13.219667 35 H 6.821051 5.666039 6.106058 7.851110 14.450710 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204020 8.906648 7.672798 3.347844 7.725799 38 H 11.161087 10.596513 9.443266 4.087569 5.639787 39 H 13.431629 12.664889 11.593715 5.836735 3.497938 40 H 12.711429 11.289253 10.585802 4.867912 3.501520 41 H 10.255512 8.880307 8.146682 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942231 5.050577 4.761580 3.854034 2.405741 18 C 5.343044 5.807798 5.146052 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537897 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639107 4.763542 5.902867 24 C 9.067851 7.623203 5.684938 4.818056 5.814725 25 C 10.432741 9.049767 7.005346 6.189095 7.091686 26 C 11.539678 10.017309 8.129487 7.329455 8.305322 27 C 12.807904 11.342020 9.366619 8.591025 9.503609 28 C 13.080062 11.788447 9.627612 8.875746 9.658150 29 C 12.120491 10.984757 8.704390 7.965586 8.641799 30 C 10.776042 9.613616 7.361241 6.589643 7.309069 31 C 14.455584 13.198265 11.002236 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807307 3.849484 2.806214 2.180823 35 H 6.134110 6.767228 6.219678 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686321 37 H 9.685361 7.907565 6.551032 5.711266 6.867079 38 H 11.509121 9.850289 8.174992 7.377835 8.443734 39 H 13.671026 12.122795 10.246618 9.478427 10.434584 40 H 12.512641 11.526286 9.154954 8.456389 9.010530 41 H 10.079012 9.078202 6.728452 5.978271 6.574098 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509104 7.707573 8.309213 7.852089 6.713301 24 C 6.610697 7.702139 8.074539 7.452029 6.352283 25 C 7.919209 8.922282 9.174650 8.490775 7.467098 26 C 9.044082 10.082897 10.428296 9.813480 8.782217 27 C 10.272656 11.249276 11.504052 10.845098 9.869077 28 C 10.513968 11.390273 11.474957 10.722584 9.826283 29 C 9.569428 10.382290 10.353044 9.530201 8.674621 30 C 8.241177 9.110863 9.149732 8.345398 7.422198 31 C 11.876410 12.705143 12.728598 11.956571 11.112022 32 H 5.086618 5.350379 5.607454 5.499853 5.185702 33 H 4.359196 5.512487 6.416580 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370993 8.575972 9.255121 8.866912 7.742785 38 H 9.086603 10.192745 10.675485 10.149245 9.077162 39 H 11.152527 12.153075 12.468186 11.851686 10.865036 40 H 9.983472 10.699605 10.530722 9.644222 8.878214 41 H 7.577296 8.379308 8.305183 7.428199 6.543018 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907002 10.068040 11.413891 33 H 4.677298 5.292442 6.633098 7.236825 8.683984 34 H 3.900066 4.641355 6.316111 6.645581 8.018840 35 H 6.055597 7.136326 9.255106 8.987705 10.027565 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114524 43 H 2.762208 3.465096 5.203447 5.370445 6.685024 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551582 13.803897 14.028652 13.026264 11.695784 33 H 9.538219 10.891127 11.453353 10.759521 9.389148 34 H 9.029702 10.313553 10.694858 9.862988 8.514577 35 H 11.277347 12.308060 12.226395 11.088001 9.938584 36 H 6.273536 7.347523 7.337418 6.239080 4.936966 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324724 9.475661 9.584971 8.558940 7.270161 43 H 7.702338 8.952911 9.309841 8.492791 7.165695 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293166 3.905569 0.000000 35 H 13.437239 6.253931 7.399516 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615887 10.744235 7.243299 7.070904 10.186585 38 H 4.587020 12.549804 9.268188 8.943727 11.552488 39 H 2.679201 14.685622 11.606382 11.125644 13.273532 40 H 2.681504 13.369154 11.387852 10.377140 11.208267 41 H 4.603677 10.953881 8.965030 7.964023 9.080378 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686279 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630166 2.217915 0.000000 39 H 8.348694 4.668268 2.452870 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127670 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500675 10.409204 8.892941 43 H 3.312478 6.035284 7.669787 9.776332 9.020974 41 42 43 41 H 0.000000 42 H 6.530413 0.000000 43 H 6.653087 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595389426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000053 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2521. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2609 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000202 -0.000000085 -0.000000176 2 9 -0.000000663 0.000000800 0.000000304 3 9 0.000000181 0.000000127 0.000000187 4 8 -0.000000472 0.000000082 -0.000000184 5 1 -0.000000435 0.000000222 -0.000000095 6 7 -0.000000796 0.000000047 -0.000000480 7 7 -0.000000435 -0.000000073 -0.000000310 8 7 -0.000000481 -0.000000041 -0.000000265 9 7 0.000000260 -0.000000129 0.000000015 10 7 0.000001273 -0.000000458 0.000000418 11 6 -0.000000674 0.000000110 -0.000000450 12 6 -0.000000686 -0.000000026 -0.000000483 13 6 -0.000000258 -0.000000155 -0.000000261 14 6 -0.000000216 0.000000099 -0.000000113 15 6 -0.000000255 0.000000223 0.000000090 16 6 -0.000000482 0.000000486 0.000000072 17 6 -0.000000484 0.000000607 0.000000221 18 6 -0.000000272 0.000000617 0.000000373 19 6 -0.000000105 0.000000421 0.000000323 20 6 -0.000000247 0.000000221 0.000000106 21 6 -0.000000029 -0.000000059 -0.000000035 22 6 0.000000017 0.000000005 -0.000000054 23 6 0.000000026 -0.000000155 -0.000000118 24 6 0.000000188 -0.000000175 0.000000001 25 6 0.000000467 -0.000000237 0.000000111 26 6 0.000000474 -0.000000316 0.000000021 27 6 0.000000686 -0.000000318 0.000000148 28 6 0.000000875 -0.000000351 0.000000278 29 6 0.000000854 -0.000000293 0.000000315 30 6 0.000000670 -0.000000221 0.000000212 31 6 0.000001122 -0.000000446 0.000000258 32 1 -0.000000721 0.000000103 -0.000000375 33 1 -0.000000739 -0.000000050 -0.000000512 34 1 -0.000000610 0.000000461 0.000000031 35 1 -0.000000317 0.000000745 0.000000506 36 1 0.000000142 -0.000000013 0.000000052 37 1 -0.000000019 -0.000000189 -0.000000173 38 1 0.000000328 -0.000000298 -0.000000075 39 1 0.000000694 -0.000000402 0.000000060 40 1 0.000001031 -0.000000298 0.000000392 41 1 0.000000651 -0.000000183 0.000000249 42 1 -0.000000086 -0.000000164 -0.000000204 43 1 -0.000000252 -0.000000237 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001273 RMS 0.000000400 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 0.000000019 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= -5.46D-12 DEPred=-5.63D-12 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00336 0.00404 0.00528 0.00839 Eigenvalues --- 0.01235 0.01467 0.01485 0.01622 0.01735 Eigenvalues --- 0.01758 0.01782 0.01950 0.02013 0.02018 Eigenvalues --- 0.02019 0.02067 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02234 Eigenvalues --- 0.02261 0.02322 0.02387 0.02427 0.02451 Eigenvalues --- 0.02511 0.03721 0.04633 0.04812 0.05479 Eigenvalues --- 0.05762 0.06333 0.06439 0.07222 0.07605 Eigenvalues --- 0.07812 0.08159 0.09475 0.12411 0.12939 Eigenvalues --- 0.15050 0.15385 0.15793 0.15943 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16105 Eigenvalues --- 0.16240 0.17299 0.19090 0.19784 0.22045 Eigenvalues --- 0.22637 0.22781 0.23070 0.23335 0.23766 Eigenvalues --- 0.23996 0.24064 0.24386 0.24620 0.24916 Eigenvalues --- 0.25081 0.25092 0.25336 0.25748 0.25897 Eigenvalues --- 0.26542 0.28013 0.31118 0.33001 0.33520 Eigenvalues --- 0.34425 0.34617 0.35024 0.35100 0.35289 Eigenvalues --- 0.35384 0.35403 0.35477 0.35572 0.35711 Eigenvalues --- 0.35905 0.35976 0.36222 0.36591 0.38746 Eigenvalues --- 0.39087 0.39890 0.40445 0.41344 0.41953 Eigenvalues --- 0.42454 0.42681 0.44131 0.44725 0.44950 Eigenvalues --- 0.45436 0.45910 0.46105 0.46108 0.48083 Eigenvalues --- 0.48270 0.49588 0.50466 0.50635 0.50963 Eigenvalues --- 0.52360 0.53041 0.53530 0.54603 0.55315 Eigenvalues --- 0.58668 0.64584 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.98582640D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.10151541D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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-3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09283 0.00000 0.00000 0.00005 0.00005 -3.09277 D80 0.04889 0.00000 0.00000 0.00005 0.00005 0.04895 D81 0.05838 0.00000 0.00000 0.00005 0.00005 0.05843 D82 -3.08309 0.00000 0.00000 0.00005 0.00005 -3.08304 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.733761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177808 5.329230 7.730222 2 9 0 -0.352465 7.442813 1.382442 3 9 0 2.911037 10.177850 4.807656 4 8 0 2.682617 5.922035 5.015281 5 1 0 1.733405 5.730355 4.977667 6 7 0 5.247891 6.055596 1.650995 7 7 0 4.962073 8.134389 2.519949 8 7 0 4.760491 7.181946 3.475034 9 7 0 1.860816 7.715371 8.756004 10 7 0 -0.062191 9.163206 15.993533 11 6 0 5.250030 7.406114 1.452436 12 6 0 4.932701 5.954847 2.932713 13 6 0 4.388211 7.547640 4.827113 14 6 0 2.872749 7.325374 5.117548 15 6 0 1.983342 8.111517 4.084753 16 6 0 1.174384 7.414407 3.177090 17 6 0 0.427006 8.132338 2.250367 18 6 0 0.410636 9.531600 2.233919 19 6 0 1.240648 10.206266 3.112163 20 6 0 2.017320 9.506978 3.996674 21 6 0 2.518046 7.838148 6.464916 22 6 0 2.178745 7.114527 7.595240 23 6 0 1.753530 5.487969 9.367562 24 6 0 1.629717 6.834937 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077188 6.424797 12.166363 27 6 0 0.735013 6.895692 13.427249 28 6 0 0.578269 8.275883 13.638744 29 6 0 0.769142 9.174212 12.574575 30 6 0 1.110764 8.693116 11.318204 31 6 0 0.224924 8.765764 14.938114 32 1 0 5.475534 7.864034 0.499100 33 1 0 4.818609 5.044436 3.501859 34 1 0 1.149738 6.332864 3.137399 35 1 0 -0.289834 10.037302 1.571063 36 1 0 2.519134 8.914713 6.591568 37 1 0 1.607328 4.609554 9.979810 38 1 0 1.197316 5.356378 12.027566 39 1 0 0.589952 6.202774 14.248218 40 1 0 0.648584 10.239211 12.738129 41 1 0 1.258489 9.380715 10.494306 42 1 0 4.640095 8.596525 4.962895 43 1 0 4.957683 6.938572 5.532862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152890 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849089 5.775853 5.693714 4.232834 4.850169 7 N 6.539724 5.478733 3.689998 4.039444 4.716360 8 N 5.311255 5.530761 3.764546 2.877029 3.678080 9 N 2.616560 7.703397 4.770348 4.228998 4.269937 10 N 9.380793 14.714890 11.618667 11.771201 11.677240 11 C 7.291269 5.603052 4.940740 4.635511 5.253767 12 C 5.567488 5.705293 5.043440 3.066112 3.803647 13 C 4.270277 5.860952 3.016692 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590031 3.633958 2.377591 2.479657 2.555327 16 C 5.107430 2.356445 3.648470 2.807292 2.527966 17 C 6.399339 1.355107 4.110263 4.197377 3.861912 18 C 7.140879 2.381253 3.646062 5.091839 4.871071 19 C 6.781610 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716671 4.206047 2.886540 2.994320 23 C 1.698850 8.486388 6.642857 4.471461 4.396628 24 C 2.575517 8.617279 6.099991 4.932266 4.896270 25 C 4.011059 9.847849 7.101516 6.395432 6.336179 26 C 4.700104 10.925806 8.461618 7.346302 7.251912 27 C 6.082070 12.106170 9.476552 8.689211 8.587796 28 C 6.793521 12.319789 9.329919 9.183300 9.101006 29 C 6.343184 11.380668 8.119116 8.448726 8.396605 30 C 5.032686 10.120458 6.916115 7.062326 7.026240 31 C 8.220537 13.632308 10.575224 10.610828 10.521394 32 H 8.342023 5.909593 5.522141 5.653992 6.213990 33 H 4.993395 6.081460 5.629909 2.760994 3.488119 34 H 4.812300 2.562904 4.547071 2.458646 2.022442 35 H 8.135751 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429821 9.261906 7.710821 5.246466 5.127722 38 H 4.407864 10.957815 8.849323 7.190148 7.080136 39 H 6.765253 12.959709 10.502994 9.471283 9.352742 40 H 7.178132 11.737699 8.247112 9.078418 9.040542 41 H 4.989974 9.453926 5.975310 6.634028 6.632042 42 H 4.939249 6.251108 2.348261 3.314719 4.082156 43 H 3.891796 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606492 14.416628 13.560843 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815177 14.346691 13 C 3.612889 2.448795 1.449290 4.674617 12.128688 14 C 4.389832 3.430350 2.506391 3.796639 11.413963 15 C 4.561499 3.364814 2.991390 4.689619 12.128862 16 C 4.557279 3.911112 3.605964 5.629037 12.994177 17 C 5.283280 4.543073 4.602407 6.674802 13.790453 18 C 5.985101 4.769653 5.097301 6.923821 13.772663 19 C 5.951560 4.300279 4.654834 6.200171 12.989036 20 C 5.277389 3.568793 3.633575 5.087787 12.180607 21 C 5.814067 4.650139 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862721 1.345164 8.930297 23 C 8.489886 8.011747 6.828855 2.312322 7.791514 24 C 8.901526 8.063341 7.018158 1.345298 6.878061 25 C 10.325223 9.372763 8.383126 2.446082 5.402305 26 C 11.318305 10.538897 9.469910 3.729638 4.841931 27 C 12.639303 11.763146 10.739321 4.874406 3.516101 28 C 13.055312 11.952630 11.044848 5.079394 2.596645 29 C 12.211043 10.943373 10.134182 4.231011 3.518594 30 C 10.840999 9.620501 8.781768 2.843137 4.843089 31 C 14.461076 13.306015 12.429081 6.480582 1.163746 32 H 2.156184 2.102514 3.135716 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594579 14.029554 34 H 4.368196 4.261530 3.724578 5.829725 13.219674 35 H 6.821054 5.666039 6.106059 7.851117 14.450727 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204015 8.906644 7.672793 3.347844 7.725795 38 H 11.161061 10.596486 9.443236 4.087566 5.639787 39 H 13.431608 12.664868 11.593691 5.836734 3.497938 40 H 12.711443 11.289272 10.585820 4.867914 3.501520 41 H 10.255530 8.880329 8.146704 2.481504 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004482 43 H 3.991586 3.241550 2.081531 4.536810 11.814134 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831076 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164367 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568172 2.581677 3.654544 23 C 8.863070 7.192523 5.639101 4.763541 5.902871 24 C 9.067848 7.623198 5.684933 4.818056 5.814729 25 C 10.432738 9.049762 7.005341 6.189095 7.091691 26 C 11.539663 10.017291 8.129467 7.329452 8.305333 27 C 12.807891 11.342004 9.366602 8.591023 9.503620 28 C 13.080059 11.788443 9.627608 8.875747 9.658156 29 C 12.120500 10.984764 8.704399 7.965590 8.641798 30 C 10.776051 9.613624 7.361252 6.589646 7.309067 31 C 14.455582 13.198260 11.002233 10.272741 11.014332 32 H 1.081384 3.140403 4.473709 5.328668 5.011343 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911296 2.196310 2.686320 37 H 9.685357 7.907560 6.551026 5.711266 6.867083 38 H 11.509095 9.850259 8.174959 7.377829 8.443749 39 H 13.671006 12.122772 10.246593 9.478424 10.434599 40 H 12.512658 11.526301 9.154973 8.456394 9.010525 41 H 10.079031 9.078221 6.728477 5.978276 6.574089 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713960 5.020985 4.298917 3.021248 22 C 4.540785 5.715960 6.141027 5.526017 4.324299 23 C 6.509111 7.707582 8.309222 7.852095 6.713304 24 C 6.610704 7.702148 8.074548 7.452035 6.352287 25 C 7.919217 8.922293 9.174661 8.490784 7.467102 26 C 9.044104 10.082927 10.428325 9.813500 8.782227 27 C 10.272677 11.249305 11.504081 10.845118 9.869087 28 C 10.513976 11.390285 11.474970 10.722595 9.826290 29 C 9.569424 10.382285 10.353039 9.530200 8.674623 30 C 8.241170 9.110854 9.149725 8.345394 7.422198 31 C 11.876419 12.705156 12.728612 11.956583 11.112029 32 H 5.086618 5.350379 5.607456 5.499855 5.185704 33 H 4.359199 5.512491 6.416583 6.292707 5.292102 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.371001 8.575982 9.255130 8.866918 7.742789 38 H 9.086635 10.192789 10.675526 10.149271 9.077175 39 H 11.152556 12.153115 12.468224 11.851713 10.865050 40 H 9.983459 10.699587 10.530705 9.644214 8.878212 41 H 7.577275 8.379280 8.305156 7.428183 6.543011 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187281 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048151 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182462 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906998 10.068037 11.413889 33 H 4.677298 5.292440 6.633091 7.236819 8.683978 34 H 3.900066 4.641358 6.316118 6.645587 8.018848 35 H 6.055598 7.136331 9.255116 8.987715 10.027578 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858777 3.505364 1.080665 2.237683 2.944951 38 H 6.232703 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972317 6.209215 5.929243 4.636920 3.411843 41 H 4.494662 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115265 5.920243 7.114519 43 H 2.762207 3.465091 5.203438 5.370436 6.685014 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551568 13.803886 14.028651 13.026273 11.695794 33 H 9.538200 10.891110 11.453347 10.759526 9.389154 34 H 9.029724 10.313573 10.694865 9.862982 8.514569 35 H 11.277382 12.308094 12.226411 11.087996 9.938575 36 H 6.273534 7.347521 7.337421 6.239085 4.936972 37 H 2.890877 4.227552 5.280978 5.317092 4.325893 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324702 9.475642 9.584967 8.558953 7.270176 43 H 7.702307 8.952884 9.309833 8.492802 7.165709 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873933 4.171120 0.000000 34 H 12.084335 5.293167 3.905572 0.000000 35 H 13.437256 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744232 7.243293 7.070911 10.186595 38 H 4.587020 12.549781 9.268157 8.943761 11.552538 39 H 2.679201 14.685603 11.606357 11.125673 13.273579 40 H 2.681504 13.369171 11.387865 10.377125 11.208246 41 H 4.603677 10.953901 8.965048 7.964001 9.080346 42 H 10.909966 4.599997 3.844975 4.543038 6.155044 43 H 10.686271 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630160 2.217918 0.000000 39 H 8.348691 4.668267 2.452871 0.000000 40 H 6.559989 6.341967 4.964682 4.310061 0.000000 41 H 4.127681 4.811483 4.306961 4.963678 2.478657 42 H 2.693009 7.089644 8.500638 10.409175 8.892965 43 H 3.312479 6.035275 7.669737 9.776293 9.020999 41 42 43 41 H 0.000000 42 H 6.530446 0.000000 43 H 6.653122 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593419428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000048 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1709 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2028 728. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000187 -0.000000060 -0.000000201 2 9 -0.000000677 0.000000778 0.000000277 3 9 0.000000092 0.000000097 0.000000156 4 8 -0.000000440 0.000000111 -0.000000216 5 1 -0.000000474 0.000000209 -0.000000106 6 7 -0.000000830 0.000000044 -0.000000504 7 7 -0.000000471 0.000000026 -0.000000254 8 7 -0.000000445 -0.000000022 -0.000000390 9 7 0.000000219 -0.000000097 0.000000043 10 7 0.000001283 -0.000000470 0.000000385 11 6 -0.000000665 0.000000008 -0.000000344 12 6 -0.000000684 -0.000000029 -0.000000456 13 6 -0.000000252 -0.000000109 -0.000000300 14 6 -0.000000227 0.000000045 -0.000000118 15 6 -0.000000282 0.000000227 0.000000056 16 6 -0.000000449 0.000000424 0.000000128 17 6 -0.000000467 0.000000639 0.000000270 18 6 -0.000000316 0.000000628 0.000000381 19 6 -0.000000148 0.000000446 0.000000286 20 6 -0.000000064 0.000000233 0.000000165 21 6 -0.000000026 0.000000036 -0.000000024 22 6 0.000000006 -0.000000107 -0.000000013 23 6 0.000000012 -0.000000154 -0.000000127 24 6 0.000000284 -0.000000175 -0.000000003 25 6 0.000000446 -0.000000231 0.000000073 26 6 0.000000465 -0.000000302 0.000000046 27 6 0.000000669 -0.000000381 0.000000097 28 6 0.000000884 -0.000000352 0.000000258 29 6 0.000000899 -0.000000287 0.000000289 30 6 0.000000669 -0.000000221 0.000000210 31 6 0.000001096 -0.000000409 0.000000350 32 1 -0.000000727 0.000000106 -0.000000360 33 1 -0.000000730 -0.000000073 -0.000000531 34 1 -0.000000607 0.000000445 0.000000016 35 1 -0.000000300 0.000000759 0.000000503 36 1 0.000000133 -0.000000019 0.000000077 37 1 -0.000000026 -0.000000178 -0.000000189 38 1 0.000000301 -0.000000296 -0.000000070 39 1 0.000000682 -0.000000408 0.000000070 40 1 0.000001041 -0.000000280 0.000000402 41 1 0.000000666 -0.000000183 0.000000261 42 1 -0.000000105 -0.000000166 -0.000000208 43 1 -0.000000248 -0.000000254 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000400 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 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 2.91D-11 DEPred=-4.73D-12 R=-6.15D+00 Trust test=-6.15D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00342 0.00404 0.00514 0.00847 Eigenvalues --- 0.01238 0.01467 0.01484 0.01621 0.01736 Eigenvalues --- 0.01758 0.01782 0.01949 0.02013 0.02018 Eigenvalues --- 0.02022 0.02071 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02135 0.02160 0.02167 0.02231 Eigenvalues --- 0.02251 0.02321 0.02388 0.02428 0.02452 Eigenvalues --- 0.02511 0.03715 0.04633 0.04812 0.05478 Eigenvalues --- 0.05764 0.06352 0.06461 0.07227 0.07611 Eigenvalues --- 0.07815 0.08160 0.09480 0.12412 0.12931 Eigenvalues --- 0.15004 0.15414 0.15794 0.15941 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16105 Eigenvalues --- 0.16242 0.17274 0.19082 0.19830 0.22046 Eigenvalues --- 0.22648 0.22779 0.23072 0.23312 0.23766 Eigenvalues --- 0.23992 0.24067 0.24380 0.24610 0.24913 Eigenvalues --- 0.25080 0.25097 0.25338 0.25736 0.25874 Eigenvalues --- 0.26551 0.28028 0.31133 0.32998 0.33516 Eigenvalues --- 0.34427 0.34622 0.35024 0.35102 0.35290 Eigenvalues --- 0.35385 0.35403 0.35476 0.35572 0.35711 Eigenvalues --- 0.35906 0.35973 0.36237 0.36595 0.38764 Eigenvalues --- 0.39096 0.39895 0.40421 0.41343 0.41954 Eigenvalues --- 0.42440 0.42623 0.44137 0.44729 0.44952 Eigenvalues --- 0.45427 0.45908 0.46107 0.46108 0.48101 Eigenvalues --- 0.48268 0.49598 0.50465 0.50628 0.50973 Eigenvalues --- 0.52366 0.53043 0.53505 0.54612 0.55326 Eigenvalues --- 0.58682 0.64606 1.25611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.04738033D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.05740374D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00001 -0.00001 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12301 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 -0.00000 0.00000 0.00001 0.00001 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.09277 -0.00000 0.00000 -0.00008 -0.00008 -3.09285 D80 0.04895 -0.00000 0.00000 -0.00008 -0.00008 0.04887 D81 0.05843 -0.00000 0.00000 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0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.052956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177835 5.329229 7.730228 2 9 0 -0.352474 7.442772 1.382459 3 9 0 2.911014 10.177851 4.807653 4 8 0 2.682642 5.922034 5.015286 5 1 0 1.733432 5.730344 4.977673 6 7 0 5.247894 6.055620 1.650986 7 7 0 4.962064 8.134410 2.519941 8 7 0 4.760494 7.181966 3.475027 9 7 0 1.860825 7.715369 8.756006 10 7 0 -0.062204 9.163215 15.993525 11 6 0 5.250021 7.406138 1.452426 12 6 0 4.932712 5.954869 2.932705 13 6 0 4.388218 7.547657 4.827108 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983339 8.111507 4.084758 16 6 0 1.174384 7.414386 3.177099 17 6 0 0.426993 8.132307 2.250379 18 6 0 0.410608 9.531569 2.233929 19 6 0 1.240617 10.206246 3.112167 20 6 0 2.017301 9.506967 3.996675 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178761 7.114525 7.595244 23 6 0 1.753551 5.487968 9.367566 24 6 0 1.629726 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077097 6.424792 12.166342 27 6 0 0.734917 6.895689 13.427226 28 6 0 0.578263 8.275888 13.638740 29 6 0 0.769229 9.174221 12.574592 30 6 0 1.110854 8.693122 11.318222 31 6 0 0.224915 8.765771 14.938108 32 1 0 5.475516 7.864059 0.499090 33 1 0 4.818630 5.044457 3.501852 34 1 0 1.149750 6.332842 3.137409 35 1 0 -0.289872 10.037262 1.571075 36 1 0 2.519136 8.914713 6.591570 37 1 0 1.607359 4.609551 9.979815 38 1 0 1.197148 5.356366 12.027529 39 1 0 0.589783 6.202767 14.248179 40 1 0 0.648740 10.239225 12.738160 41 1 0 1.258648 9.380725 10.494341 42 1 0 4.640090 8.596545 4.962887 43 1 0 4.957699 6.938596 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152880 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775848 5.693711 4.232833 4.850165 7 N 6.539730 5.478735 3.689997 4.039445 4.716360 8 N 5.311262 5.530760 3.764545 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714872 11.618660 11.771201 11.677239 11 C 7.291273 5.603051 4.940738 4.635511 5.253765 12 C 5.567494 5.705288 5.043438 3.066110 3.803643 13 C 4.270284 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479656 2.555326 16 C 5.107423 2.356445 3.648470 2.807291 2.527963 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091838 4.871068 19 C 6.781604 3.628583 2.380274 4.904668 4.874082 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850441 2.893987 2.408321 2.696362 22 C 1.790392 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932266 4.896268 25 C 4.011060 9.847833 7.101513 6.395432 6.336177 26 C 4.700106 10.925754 8.461621 7.346302 7.251896 27 C 6.082072 12.106120 9.476552 8.689210 8.587783 28 C 6.793522 12.319772 9.329914 9.183300 9.101005 29 C 6.343185 11.380684 8.119105 8.448726 8.396616 30 C 5.032687 10.120479 6.916106 7.062326 7.026252 31 C 8.220539 13.632290 10.575218 10.610828 10.521393 32 H 8.342028 5.909593 5.522139 5.653993 6.213988 33 H 4.993401 6.081452 5.629907 2.760991 3.488114 34 H 4.812294 2.562903 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127609 2.220686 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127719 38 H 4.407866 10.957735 8.849332 7.190148 7.080108 39 H 6.765254 12.959638 10.502997 9.471282 9.352721 40 H 7.178132 11.737740 8.247097 9.078419 9.040560 41 H 4.989975 9.453982 5.975294 6.634029 6.632068 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430351 2.506391 3.796639 11.413961 15 C 4.561495 3.364814 2.991389 4.689615 12.128853 16 C 4.557275 3.911114 3.605963 5.629031 12.994165 17 C 5.283274 4.543075 4.602406 6.674795 13.790437 18 C 5.985096 4.769654 5.097300 6.923813 13.772644 19 C 5.951556 4.300279 4.654833 6.200164 12.989020 20 C 5.277385 3.568793 3.633574 5.087783 12.180596 21 C 5.814066 4.650139 3.794542 2.386653 9.960316 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011753 6.828862 2.312322 7.791517 24 C 8.901532 8.063346 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383132 2.446081 5.402306 26 C 11.318328 10.538919 9.469936 3.729640 4.841931 27 C 12.639324 11.763166 10.739343 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079393 2.596645 29 C 12.211031 10.943358 10.134168 4.231008 3.518594 30 C 10.840986 9.620485 8.781753 2.843134 4.843089 31 C 14.461081 13.306016 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368191 4.261532 3.724577 5.829720 13.219666 35 H 6.821049 5.666041 6.106058 7.851108 14.450704 36 H 6.326919 4.811957 4.211762 2.560582 9.753042 37 H 9.204022 8.906650 7.672800 3.347844 7.725801 38 H 11.161100 10.596526 9.443281 4.087570 5.639786 39 H 13.431639 12.664898 11.593725 5.836735 3.497938 40 H 12.711420 11.289243 10.585792 4.867910 3.501520 41 H 10.255502 8.880295 8.146670 2.481498 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991587 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254165 3.831072 2.579234 1.573445 0.000000 16 C 4.425537 4.039176 3.615109 2.580262 1.401510 17 C 4.942231 5.050575 4.761580 3.854034 2.405741 18 C 5.343044 5.807796 5.146052 4.386883 2.813472 19 C 5.164365 5.633647 4.462791 3.871029 2.426005 20 C 4.619217 4.716890 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639109 4.763542 5.902866 24 C 9.067852 7.623204 5.684940 4.818056 5.814724 25 C 10.432742 9.049769 7.005347 6.189095 7.091685 26 C 11.539685 10.017317 8.129496 7.329456 8.305317 27 C 12.807910 11.342027 9.366627 8.591025 9.503604 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120486 10.984753 8.704384 7.965585 8.641800 30 C 10.776037 9.613611 7.361234 6.589642 7.309071 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217280 34 H 4.561069 3.807304 3.849484 2.806214 2.180823 35 H 6.134110 6.767226 6.219678 5.471201 3.898028 36 H 6.012015 5.288980 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551033 5.711266 6.867078 38 H 11.509133 9.850303 8.175008 7.377837 8.443727 39 H 13.671035 12.122806 10.246630 9.478429 10.434578 40 H 12.512632 11.526277 9.154943 8.456387 9.010533 41 H 10.079001 9.078191 6.728437 5.978268 6.574104 42 H 3.756650 3.344506 1.087218 2.182488 2.839841 43 H 4.117516 2.780129 1.092403 2.160799 3.509917 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369155 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141022 5.526014 4.324297 23 C 6.509101 7.707570 8.309210 7.852087 6.713300 24 C 6.610696 7.702136 8.074537 7.452027 6.352282 25 C 7.919206 8.922279 9.174647 8.490772 7.467096 26 C 9.044073 10.082885 10.428284 9.813471 8.782212 27 C 10.272647 11.249264 11.504040 10.845089 9.869072 28 C 10.513965 11.390270 11.474953 10.722580 9.826281 29 C 9.569433 10.382296 10.353048 9.530203 8.674622 30 C 8.241182 9.110870 9.149739 8.345401 7.422199 31 C 11.876408 12.705139 12.728593 11.956567 11.112019 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359192 5.512484 6.416577 6.292702 5.292097 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964587 4.882126 4.880105 3.925418 2.708520 37 H 7.370991 8.575970 9.255119 8.866910 7.742784 38 H 9.086588 10.192725 10.675466 10.149232 9.077156 39 H 11.152515 12.153058 12.468168 11.851674 10.865030 40 H 9.983482 10.699618 10.530734 9.644229 8.878216 41 H 7.577309 8.379325 8.305199 7.428209 6.543023 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984212 3.769657 2.428698 30 C 5.125013 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677297 5.292443 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255102 8.987701 10.027561 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232711 4.868249 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068104 4.663199 3.411362 40 H 6.972308 6.209211 5.929246 4.636920 3.411843 41 H 4.494652 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115273 5.920251 7.114526 43 H 2.762208 3.465097 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551588 13.803903 14.028653 13.026259 11.695779 33 H 9.538228 10.891135 11.453355 10.759517 9.389143 34 H 9.029693 10.313545 10.694857 9.862994 8.514584 35 H 11.277332 12.308046 12.226390 11.088007 9.938592 36 H 6.273537 7.347523 7.337417 6.239076 4.936963 37 H 2.890878 4.227555 5.280984 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324734 9.475670 9.584971 8.558932 7.270153 43 H 7.702352 8.952923 9.309844 8.492783 7.165687 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084327 5.293166 3.905565 0.000000 35 H 13.437234 6.253932 7.399513 4.271843 0.000000 36 H 8.657386 6.852910 5.460120 4.524654 5.861399 37 H 6.615889 10.744237 7.243301 7.070902 10.186581 38 H 4.587020 12.549816 9.268203 8.943712 11.552465 39 H 2.679201 14.685630 11.606394 11.125632 13.273511 40 H 2.681504 13.369145 11.387844 10.377150 11.208281 41 H 4.603677 10.953871 8.965020 7.964037 9.080397 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686282 5.144260 2.780661 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630169 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559976 6.341975 4.964681 4.310061 0.000000 41 H 4.127665 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500693 10.409217 8.892927 43 H 3.312478 6.035287 7.669811 9.776350 9.020960 41 42 43 41 H 0.000000 42 H 6.530395 0.000000 43 H 6.653068 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595949178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000073 -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 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1709 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2928 232. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000000102 -0.000000192 2 9 -0.000000657 0.000000807 0.000000314 3 9 0.000000191 0.000000114 0.000000190 4 8 -0.000000526 0.000000063 -0.000000187 5 1 -0.000000379 0.000000237 -0.000000086 6 7 -0.000000784 0.000000026 -0.000000429 7 7 -0.000000433 -0.000000082 -0.000000328 8 7 -0.000000497 -0.000000052 -0.000000229 9 7 0.000000266 -0.000000161 0.000000009 10 7 0.000001262 -0.000000445 0.000000451 11 6 -0.000000677 0.000000154 -0.000000492 12 6 -0.000000688 -0.000000055 -0.000000513 13 6 -0.000000243 -0.000000167 -0.000000254 14 6 -0.000000169 0.000000053 -0.000000077 15 6 -0.000000250 0.000000330 0.000000111 16 6 -0.000000520 0.000000492 0.000000025 17 6 -0.000000512 0.000000489 0.000000178 18 6 -0.000000267 0.000000659 0.000000364 19 6 0.000000007 0.000000406 0.000000441 20 6 -0.000000327 0.000000241 0.000000036 21 6 -0.000000052 -0.000000055 -0.000000021 22 6 0.000000016 0.000000060 -0.000000086 23 6 0.000000020 -0.000000131 -0.000000084 24 6 0.000000180 -0.000000179 -0.000000009 25 6 0.000000462 -0.000000249 0.000000134 26 6 0.000000480 -0.000000316 0.000000005 27 6 0.000000689 -0.000000318 0.000000169 28 6 0.000000875 -0.000000338 0.000000270 29 6 0.000000846 -0.000000287 0.000000310 30 6 0.000000662 -0.000000225 0.000000233 31 6 0.000001139 -0.000000473 0.000000203 32 1 -0.000000720 0.000000106 -0.000000378 33 1 -0.000000740 -0.000000021 -0.000000516 34 1 -0.000000605 0.000000459 0.000000049 35 1 -0.000000345 0.000000748 0.000000488 36 1 0.000000151 -0.000000024 0.000000033 37 1 -0.000000018 -0.000000186 -0.000000176 38 1 0.000000335 -0.000000286 -0.000000069 39 1 0.000000698 -0.000000395 0.000000057 40 1 0.000001029 -0.000000315 0.000000390 41 1 0.000000646 -0.000000185 0.000000248 42 1 -0.000000083 -0.000000172 -0.000000201 43 1 -0.000000265 -0.000000225 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001262 RMS 0.000000401 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 0.000000032 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= 1.64D-11 DEPred=-1.05D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00336 0.00405 0.00529 0.00837 Eigenvalues --- 0.01232 0.01466 0.01485 0.01622 0.01735 Eigenvalues --- 0.01758 0.01784 0.01950 0.02012 0.02018 Eigenvalues --- 0.02019 0.02065 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02236 Eigenvalues --- 0.02265 0.02323 0.02389 0.02428 0.02451 Eigenvalues --- 0.02511 0.03726 0.04633 0.04811 0.05479 Eigenvalues --- 0.05762 0.06328 0.06437 0.07219 0.07602 Eigenvalues --- 0.07811 0.08160 0.09475 0.12402 0.12929 Eigenvalues --- 0.15036 0.15371 0.15794 0.15941 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16104 Eigenvalues --- 0.16239 0.17299 0.19091 0.19772 0.22045 Eigenvalues --- 0.22631 0.22785 0.23071 0.23320 0.23766 Eigenvalues --- 0.23998 0.24070 0.24391 0.24618 0.24916 Eigenvalues --- 0.25083 0.25089 0.25340 0.25749 0.25904 Eigenvalues --- 0.26543 0.28021 0.31114 0.33013 0.33521 Eigenvalues --- 0.34426 0.34618 0.35024 0.35103 0.35289 Eigenvalues --- 0.35385 0.35403 0.35478 0.35572 0.35714 Eigenvalues --- 0.35905 0.35978 0.36222 0.36596 0.38745 Eigenvalues --- 0.39081 0.39900 0.40450 0.41335 0.41955 Eigenvalues --- 0.42455 0.42681 0.44131 0.44744 0.44952 Eigenvalues --- 0.45437 0.45915 0.46105 0.46110 0.48071 Eigenvalues --- 0.48278 0.49579 0.50475 0.50628 0.50972 Eigenvalues --- 0.52363 0.53051 0.53538 0.54624 0.55348 Eigenvalues --- 0.58667 0.64593 1.25627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.42358988D-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: 0.46188 0.53812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 -0.00000 0.00000 2.57722 R10 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 -0.00000 0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 -0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 -0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 -0.00000 0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 -0.00000 0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 -0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 0.00000 2.62300 R45 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 0.00000 2.04704 A1 1.55041 0.00000 -0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 -0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.056163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177821 5.329229 7.730225 2 9 0 -0.352471 7.442795 1.382453 3 9 0 2.911029 10.177850 4.807654 4 8 0 2.682630 5.922034 5.015283 5 1 0 1.733419 5.730349 4.977670 6 7 0 5.247893 6.055607 1.650989 7 7 0 4.962067 8.134399 2.519944 8 7 0 4.760493 7.181955 3.475030 9 7 0 1.860821 7.715370 8.756005 10 7 0 -0.062199 9.163211 15.993528 11 6 0 5.250024 7.406125 1.452430 12 6 0 4.932708 5.954857 2.932708 13 6 0 4.388215 7.547647 4.827110 14 6 0 2.872755 7.325374 5.117549 15 6 0 1.983342 8.111512 4.084756 16 6 0 1.174383 7.414397 3.177096 17 6 0 0.426999 8.132324 2.250375 18 6 0 0.410623 9.531586 2.233926 19 6 0 1.240634 10.206257 3.112166 20 6 0 2.017312 9.506973 3.996675 21 6 0 2.518052 7.838147 6.464917 22 6 0 2.178754 7.114526 7.595242 23 6 0 1.753540 5.487969 9.367564 24 6 0 1.629721 6.834936 9.746588 25 6 0 1.268528 7.314004 11.095109 26 6 0 1.077146 6.424795 12.166353 27 6 0 0.734967 6.895691 13.427238 28 6 0 0.578265 8.275886 13.638741 29 6 0 0.769181 9.174216 12.574582 30 6 0 1.110805 8.693119 11.318212 31 6 0 0.224918 8.765768 14.938110 32 1 0 5.475522 7.864046 0.499093 33 1 0 4.818622 5.044446 3.501855 34 1 0 1.149742 6.332854 3.137406 35 1 0 -0.289853 10.037284 1.571072 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607342 4.609552 9.979813 38 1 0 1.197238 5.356372 12.027549 39 1 0 0.589872 6.202771 14.248199 40 1 0 0.648655 10.239217 12.738142 41 1 0 1.258562 9.380719 10.494322 42 1 0 4.640094 8.596534 4.962891 43 1 0 4.957692 6.938582 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152884 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849092 5.775854 5.693712 4.232834 4.850168 7 N 6.539727 5.478733 3.689996 4.039444 4.716359 8 N 5.311259 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703391 4.770347 4.228998 4.269936 10 N 9.380794 14.714877 11.618664 11.771201 11.677239 11 C 7.291271 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705293 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107426 2.356445 3.648470 2.807292 2.527965 17 C 6.399334 1.355107 4.110263 4.197376 3.861911 18 C 7.140875 2.381253 3.646062 5.091839 4.871070 19 C 6.781606 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486379 6.642857 4.471462 4.396626 24 C 2.575517 8.617270 6.099991 4.932266 4.896268 25 C 4.011059 9.847839 7.101515 6.395432 6.336178 26 C 4.700105 10.925779 8.461619 7.346302 7.251904 27 C 6.082071 12.106143 9.476552 8.689211 8.587789 28 C 6.793521 12.319777 9.329917 9.183300 9.101004 29 C 6.343185 11.380672 8.119111 8.448726 8.396609 30 C 5.032686 10.120464 6.916111 7.062326 7.026245 31 C 8.220538 13.632296 10.575221 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213989 33 H 4.993400 6.081460 5.629908 2.760994 3.488119 34 H 4.812296 2.562904 4.547071 2.458646 2.022440 35 H 8.135746 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261897 7.710821 5.246466 5.127720 38 H 4.407865 10.957775 8.849328 7.190148 7.080122 39 H 6.765254 12.959672 10.502995 9.471283 9.352732 40 H 7.178132 11.737714 8.247105 9.078418 9.040549 41 H 4.989974 9.453948 5.975303 6.634028 6.632053 42 H 4.939252 6.251109 2.348260 3.314719 4.082156 43 H 3.891802 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689616 12.128856 16 C 4.557279 3.911112 3.605964 5.629032 12.994169 17 C 5.283279 4.543073 4.602407 6.674797 13.790442 18 C 5.985101 4.769652 5.097301 6.923815 13.772651 19 C 5.951559 4.300278 4.654834 6.200166 12.989026 20 C 5.277387 3.568792 3.633574 5.087784 12.180600 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489890 8.011750 6.828859 2.312322 7.791516 24 C 8.901530 8.063344 7.018162 1.345298 6.878061 25 C 10.325227 9.372766 8.383130 2.446082 5.402306 26 C 11.318317 10.538908 9.469923 3.729639 4.841931 27 C 12.639314 11.763156 10.739332 4.874407 3.516101 28 C 13.055315 11.952631 11.044852 5.079394 2.596644 29 C 12.211038 10.943366 10.134177 4.231010 3.518594 30 C 10.840994 9.620494 8.781762 2.843136 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368196 4.261530 3.724578 5.829720 13.219668 35 H 6.821054 5.666039 6.106059 7.851111 14.450712 36 H 6.326920 4.811957 4.211762 2.560583 9.753045 37 H 9.204020 8.906647 7.672797 3.347844 7.725798 38 H 11.161080 10.596505 9.443258 4.087568 5.639787 39 H 13.431624 12.664883 11.593708 5.836735 3.497938 40 H 12.711434 11.289259 10.585808 4.867912 3.501520 41 H 10.255518 8.880313 8.146689 2.481501 5.659770 42 H 4.218343 2.507035 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814141 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619217 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639106 4.763542 5.902868 24 C 9.067850 7.623202 5.684937 4.818056 5.814725 25 C 10.432740 9.049767 7.005345 6.189095 7.091687 26 C 11.539674 10.017305 8.129482 7.329454 8.305325 27 C 12.807901 11.342017 9.366615 8.591024 9.503611 28 C 13.080061 11.788447 9.627611 8.875746 9.658151 29 C 12.120494 10.984760 8.704393 7.965587 8.641798 30 C 10.776045 9.613620 7.361245 6.589644 7.309067 31 C 14.455584 13.198264 11.002236 10.272741 11.014327 32 H 1.081384 3.140403 4.473709 5.328667 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685361 7.907565 6.551031 5.711267 6.867080 38 H 11.509114 9.850281 8.174983 7.377833 8.443738 39 H 13.671021 12.122789 10.246611 9.478427 10.434588 40 H 12.512646 11.526291 9.154960 8.456391 9.010528 41 H 10.079018 9.078209 6.728460 5.978273 6.574094 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020983 4.298916 3.021247 22 C 4.540782 5.715956 6.141024 5.526015 4.324297 23 C 6.509105 7.707574 8.309215 7.852090 6.713301 24 C 6.610699 7.702140 8.074541 7.452030 6.352283 25 C 7.919210 8.922284 9.174652 8.490776 7.467098 26 C 9.044088 10.082905 10.428303 9.813485 8.782219 27 C 10.272661 11.249283 11.504059 10.845103 9.869079 28 C 10.513969 11.390275 11.474959 10.722586 9.826285 29 C 9.569426 10.382287 10.353040 9.530199 8.674621 30 C 8.241174 9.110858 9.149728 8.345395 7.422197 31 C 11.876411 12.705145 12.728600 11.956573 11.112023 32 H 5.086618 5.350379 5.607454 5.499853 5.185702 33 H 4.359199 5.512491 6.416583 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370995 8.575974 9.255123 8.866913 7.742786 38 H 9.086611 10.192757 10.675496 10.149252 9.077166 39 H 11.152535 12.153086 12.468195 11.851693 10.865039 40 H 9.983467 10.699598 10.530715 9.644218 8.878212 41 H 7.577289 8.379298 8.305173 7.428193 6.543015 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633098 7.236825 8.683984 34 H 3.900065 4.641355 6.316112 6.645582 8.018841 35 H 6.055597 7.136327 9.255107 8.987706 10.027567 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232707 4.868246 2.720718 2.752449 2.169527 39 H 8.183631 6.900557 5.068103 4.663199 3.411362 40 H 6.972313 6.209213 5.929244 4.636920 3.411843 41 H 4.494658 3.793026 4.082658 2.679157 2.152291 42 H 2.708190 3.896642 6.115269 5.920248 7.114523 43 H 2.762208 3.465095 5.203445 5.370443 6.685022 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551578 13.803894 14.028652 13.026267 11.695787 33 H 9.538215 10.891124 11.453353 10.759524 9.389151 34 H 9.029708 10.313558 10.694859 9.862985 8.514573 35 H 11.277355 12.308068 12.226397 11.087997 9.938579 36 H 6.273536 7.347522 7.337419 6.239081 4.936968 37 H 2.890878 4.227553 5.280981 5.317095 4.325896 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324718 9.475656 9.584970 8.558944 7.270166 43 H 7.702330 8.952904 9.309840 8.492795 7.165701 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084329 5.293167 3.905573 0.000000 35 H 13.437241 6.253931 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615885 10.744235 7.243299 7.070905 10.186586 38 H 4.587020 12.549798 9.268181 8.943736 11.552501 39 H 2.679201 14.685617 11.606376 11.125651 13.273544 40 H 2.681504 13.369159 11.387857 10.377134 11.208257 41 H 4.603677 10.953887 8.965037 7.964015 9.080366 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686278 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630164 2.217915 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559983 6.341971 4.964681 4.310061 0.000000 41 H 4.127674 4.811486 4.306961 4.963678 2.478656 42 H 2.693008 7.089648 8.500664 10.409196 8.892948 43 H 3.312479 6.035282 7.669773 9.776321 9.020983 41 42 43 41 H 0.000000 42 H 6.530423 0.000000 43 H 6.653099 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594702915 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2045 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000198 -0.000000071 -0.000000178 2 9 -0.000000682 0.000000776 0.000000275 3 9 0.000000116 0.000000102 0.000000153 4 8 -0.000000436 0.000000097 -0.000000197 5 1 -0.000000475 0.000000211 -0.000000105 6 7 -0.000000821 0.000000061 -0.000000502 7 7 -0.000000447 -0.000000003 -0.000000288 8 7 -0.000000461 -0.000000034 -0.000000333 9 7 0.000000230 -0.000000108 0.000000058 10 7 0.000001283 -0.000000471 0.000000383 11 6 -0.000000669 0.000000031 -0.000000381 12 6 -0.000000678 -0.000000034 -0.000000475 13 6 -0.000000264 -0.000000114 -0.000000266 14 6 -0.000000255 0.000000080 -0.000000134 15 6 -0.000000270 0.000000221 0.000000063 16 6 -0.000000438 0.000000446 0.000000132 17 6 -0.000000470 0.000000654 0.000000259 18 6 -0.000000301 0.000000624 0.000000375 19 6 -0.000000142 0.000000432 0.000000290 20 6 -0.000000119 0.000000221 0.000000163 21 6 -0.000000013 -0.000000015 -0.000000037 22 6 0.000000017 -0.000000070 -0.000000032 23 6 0.000000020 -0.000000148 -0.000000127 24 6 0.000000237 -0.000000180 0.000000002 25 6 0.000000459 -0.000000232 0.000000082 26 6 0.000000470 -0.000000297 0.000000015 27 6 0.000000678 -0.000000381 0.000000106 28 6 0.000000885 -0.000000361 0.000000248 29 6 0.000000886 -0.000000272 0.000000280 30 6 0.000000675 -0.000000243 0.000000201 31 6 0.000001091 -0.000000400 0.000000370 32 1 -0.000000724 0.000000102 -0.000000363 33 1 -0.000000734 -0.000000066 -0.000000521 34 1 -0.000000611 0.000000449 0.000000014 35 1 -0.000000304 0.000000754 0.000000504 36 1 0.000000134 -0.000000013 0.000000071 37 1 -0.000000022 -0.000000175 -0.000000188 38 1 0.000000311 -0.000000297 -0.000000070 39 1 0.000000683 -0.000000408 0.000000075 40 1 0.000001037 -0.000000280 0.000000405 41 1 0.000000661 -0.000000180 0.000000260 42 1 -0.000000098 -0.000000159 -0.000000209 43 1 -0.000000241 -0.000000252 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000399 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 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= -3.96D-11 DEPred=-1.06D-11 R= 3.75D+00 Trust test= 3.75D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00340 0.00405 0.00514 0.00847 Eigenvalues --- 0.01237 0.01467 0.01484 0.01621 0.01736 Eigenvalues --- 0.01759 0.01783 0.01950 0.02013 0.02018 Eigenvalues --- 0.02023 0.02072 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02136 0.02160 0.02167 0.02232 Eigenvalues --- 0.02252 0.02322 0.02389 0.02428 0.02452 Eigenvalues --- 0.02510 0.03720 0.04633 0.04813 0.05480 Eigenvalues --- 0.05765 0.06354 0.06466 0.07228 0.07607 Eigenvalues --- 0.07827 0.08160 0.09482 0.12417 0.12938 Eigenvalues --- 0.15015 0.15421 0.15795 0.15940 0.15985 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16104 Eigenvalues --- 0.16244 0.17279 0.19088 0.19844 0.22046 Eigenvalues --- 0.22648 0.22778 0.23073 0.23304 0.23765 Eigenvalues --- 0.23995 0.24071 0.24386 0.24611 0.24914 Eigenvalues --- 0.25083 0.25095 0.25342 0.25742 0.25889 Eigenvalues --- 0.26557 0.28041 0.31135 0.33010 0.33536 Eigenvalues --- 0.34427 0.34623 0.35024 0.35101 0.35290 Eigenvalues --- 0.35385 0.35403 0.35478 0.35573 0.35714 Eigenvalues --- 0.35909 0.35976 0.36246 0.36593 0.38771 Eigenvalues --- 0.39096 0.39904 0.40415 0.41339 0.41956 Eigenvalues --- 0.42449 0.42655 0.44143 0.44759 0.44956 Eigenvalues --- 0.45429 0.45908 0.46106 0.46108 0.48098 Eigenvalues --- 0.48279 0.49609 0.50466 0.50629 0.50975 Eigenvalues --- 0.52367 0.53051 0.53517 0.54634 0.55363 Eigenvalues --- 0.58690 0.64635 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.77603750D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81618998D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 -0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 -0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 0.00000 0.00000 0.00000 0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 -0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 0.00000 0.00000 -3.13607 D18 3.11961 -0.00000 0.00000 -0.00000 -0.00000 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 0.00000 0.00000 1.79297 D21 -0.32295 -0.00000 0.00000 0.00000 0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 0.00000 0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 0.00000 0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 0.00000 0.00000 2.84816 D25 0.77350 0.00000 0.00000 0.00000 0.00000 0.77350 D26 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D27 -3.08597 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0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04891 -0.00000 0.00000 -0.00004 -0.00004 0.04887 D81 0.05839 -0.00000 0.00000 -0.00004 -0.00004 0.05835 D82 -3.08307 -0.00000 0.00000 -0.00004 -0.00004 -3.08312 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.773498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177835 5.329228 7.730228 2 9 0 -0.352475 7.442773 1.382460 3 9 0 2.911016 10.177851 4.807652 4 8 0 2.682642 5.922034 5.015285 5 1 0 1.733432 5.730343 4.977673 6 7 0 5.247895 6.055620 1.650985 7 7 0 4.962063 8.134410 2.519940 8 7 0 4.760495 7.181966 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062204 9.163215 15.993525 11 6 0 5.250021 7.406138 1.452426 12 6 0 4.932713 5.954868 2.932705 13 6 0 4.388218 7.547656 4.827107 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983340 8.111507 4.084758 16 6 0 1.174383 7.414386 3.177100 17 6 0 0.426993 8.132308 2.250380 18 6 0 0.410608 9.531569 2.233930 19 6 0 1.240617 10.206246 3.112168 20 6 0 2.017302 9.506968 3.996676 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178761 7.114525 7.595243 23 6 0 1.753550 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077098 6.424792 12.166342 27 6 0 0.734918 6.895689 13.427226 28 6 0 0.578263 8.275888 13.638739 29 6 0 0.769227 9.174221 12.574591 30 6 0 1.110852 8.693122 11.318222 31 6 0 0.224914 8.765771 14.938108 32 1 0 5.475515 7.864059 0.499089 33 1 0 4.818632 5.044456 3.501852 34 1 0 1.149749 6.332843 3.137410 35 1 0 -0.289872 10.037263 1.571077 36 1 0 2.519136 8.914712 6.591569 37 1 0 1.607359 4.609551 9.979815 38 1 0 1.197150 5.356366 12.027530 39 1 0 0.589784 6.202767 14.248179 40 1 0 0.648737 10.239225 12.738159 41 1 0 1.258646 9.380725 10.494340 42 1 0 4.640091 8.596545 4.962887 43 1 0 4.957699 6.938594 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152880 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849095 5.775851 5.693711 4.232834 4.850166 7 N 6.539730 5.478735 3.689996 4.039445 4.716360 8 N 5.311262 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703387 4.770347 4.228998 4.269935 10 N 9.380795 14.714870 11.618660 11.771201 11.677239 11 C 7.291274 5.603052 4.940737 4.635511 5.253766 12 C 5.567495 5.705290 5.043438 3.066112 3.803644 13 C 4.270284 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479657 2.555326 16 C 5.107423 2.356445 3.648470 2.807291 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781604 3.628583 2.380274 4.904668 4.874083 20 C 5.605237 4.087892 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994319 23 C 1.698850 8.486373 6.642857 4.471462 4.396625 24 C 2.575517 8.617264 6.099991 4.932267 4.896267 25 C 4.011060 9.847832 7.101513 6.395432 6.336177 26 C 4.700106 10.925753 8.461621 7.346302 7.251896 27 C 6.082072 12.106119 9.476552 8.689211 8.587782 28 C 6.793522 12.319770 9.329914 9.183300 9.101004 29 C 6.343185 11.380683 8.119105 8.448727 8.396615 30 C 5.032687 10.120477 6.916106 7.062327 7.026252 31 C 8.220539 13.632289 10.575218 10.610828 10.521392 32 H 8.342028 5.909594 5.522138 5.653993 6.213988 33 H 4.993403 6.081455 5.629907 2.760992 3.488116 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135742 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127718 38 H 4.407866 10.957735 8.849332 7.190149 7.080108 39 H 6.765254 12.959637 10.502997 9.471282 9.352721 40 H 7.178132 11.737737 8.247097 9.078419 9.040559 41 H 4.989975 9.453979 5.975295 6.634029 6.632067 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815181 14.346697 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128853 16 C 4.557277 3.911113 3.605964 5.629030 12.994165 17 C 5.283277 4.543075 4.602407 6.674794 13.790436 18 C 5.985098 4.769654 5.097301 6.923812 13.772643 19 C 5.951557 4.300279 4.654834 6.200163 12.989019 20 C 5.277386 3.568792 3.633574 5.087782 12.180595 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877554 4.862724 1.345164 8.930296 23 C 8.489894 8.011753 6.828863 2.312322 7.791517 24 C 8.901532 8.063347 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318329 10.538919 9.469936 3.729640 4.841931 27 C 12.639325 11.763166 10.739344 4.874407 3.516101 28 C 13.055317 11.952632 11.044854 5.079393 2.596645 29 C 12.211032 10.943358 10.134169 4.231008 3.518594 30 C 10.840987 9.620485 8.781753 2.843134 4.843089 31 C 14.461082 13.306016 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029563 34 H 4.368193 4.261532 3.724578 5.829719 13.219665 35 H 6.821051 5.666040 6.106059 7.851107 14.450702 36 H 6.326919 4.811956 4.211762 2.560582 9.753043 37 H 9.204023 8.906650 7.672800 3.347844 7.725801 38 H 11.161100 10.596525 9.443281 4.087570 5.639786 39 H 13.431639 12.664898 11.593725 5.836735 3.497938 40 H 12.711421 11.289243 10.585793 4.867910 3.501520 41 H 10.255503 8.880295 8.146671 2.481498 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991586 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050577 4.761580 3.854034 2.405741 18 C 5.343045 5.807798 5.146053 4.386883 2.813472 19 C 5.164365 5.633648 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874001 5.537899 3.568176 2.581677 3.654541 23 C 8.863077 7.192532 5.639110 4.763542 5.902866 24 C 9.067853 7.623205 5.684941 4.818056 5.814723 25 C 10.432742 9.049770 7.005348 6.189095 7.091685 26 C 11.539685 10.017318 8.129496 7.329456 8.305317 27 C 12.807910 11.342028 9.366627 8.591025 9.503604 28 C 13.080062 11.788450 9.627613 8.875746 9.658148 29 C 12.120487 10.984754 8.704385 7.965585 8.641800 30 C 10.776037 9.613612 7.361235 6.589642 7.309070 31 C 14.455584 13.198267 11.002237 10.272740 11.014323 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807307 3.849484 2.806214 2.180823 35 H 6.134111 6.767228 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685363 7.907568 6.551034 5.711267 6.867078 38 H 11.509133 9.850303 8.175008 7.377837 8.443726 39 H 13.671035 12.122807 10.246629 9.478429 10.434578 40 H 12.512632 11.526278 9.154944 8.456387 9.010533 41 H 10.079002 9.078192 6.728438 5.978269 6.574103 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540780 5.715955 6.141022 5.526013 4.324296 23 C 6.509101 7.707569 8.309210 7.852086 6.713299 24 C 6.610695 7.702135 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490771 7.467095 26 C 9.044072 10.082884 10.428283 9.813471 8.782212 27 C 10.272647 11.249264 11.504039 10.845089 9.869071 28 C 10.513965 11.390269 11.474952 10.722579 9.826280 29 C 9.569432 10.382295 10.353047 9.530202 8.674621 30 C 8.241181 9.110868 9.149737 8.345400 7.422198 31 C 11.876407 12.705138 12.728592 11.956566 11.112019 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359195 5.512487 6.416579 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370991 8.575969 9.255118 8.866909 7.742784 38 H 9.086588 10.192725 10.675465 10.149232 9.077156 39 H 11.152514 12.153057 12.468168 11.851674 10.865029 40 H 9.983480 10.699616 10.530732 9.644227 8.878215 41 H 7.577308 8.379323 8.305196 7.428208 6.543022 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860394 9.907004 10.068041 11.413892 33 H 4.677298 5.292444 6.633101 7.236828 8.683987 34 H 3.900066 4.641354 6.316109 6.645579 8.018838 35 H 6.055597 7.136324 9.255102 8.987700 10.027559 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232711 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972309 6.209211 5.929246 4.636920 3.411843 41 H 4.494653 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115273 5.920251 7.114526 43 H 2.762208 3.465098 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551588 13.803903 14.028653 13.026259 11.695780 33 H 9.538228 10.891136 11.453357 10.759519 9.389144 34 H 9.029693 10.313544 10.694856 9.862992 8.514582 35 H 11.277331 12.308044 12.226388 11.088005 9.938590 36 H 6.273538 7.347523 7.337417 6.239077 4.936963 37 H 2.890878 4.227555 5.280984 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324734 9.475670 9.584971 8.558933 7.270153 43 H 7.702352 8.952923 9.309844 8.492784 7.165688 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873942 4.171120 0.000000 34 H 12.084326 5.293167 3.905568 0.000000 35 H 13.437232 6.253932 7.399515 4.271843 0.000000 36 H 8.657387 6.852909 5.460121 4.524653 5.861398 37 H 6.615888 10.744237 7.243303 7.070902 10.186581 38 H 4.587020 12.549816 9.268204 8.943712 11.552464 39 H 2.679201 14.685630 11.606394 11.125631 13.273510 40 H 2.681504 13.369145 11.387845 10.377149 11.208278 41 H 4.603677 10.953871 8.965022 7.964035 9.080395 42 H 10.909970 4.599996 3.844975 4.543039 6.155045 43 H 10.686282 5.144260 2.780660 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630169 2.217913 0.000000 39 H 8.348696 4.668268 2.452870 0.000000 40 H 6.559977 6.341975 4.964681 4.310061 0.000000 41 H 4.127665 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500692 10.409217 8.892927 43 H 3.312478 6.035287 7.669810 9.776350 9.020961 41 42 43 41 H 0.000000 42 H 6.530396 0.000000 43 H 6.653070 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595545422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 4.00D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 947 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 947 578. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000202 -0.000000081 -0.000000179 2 9 -0.000000661 0.000000798 0.000000300 3 9 0.000000120 0.000000082 0.000000146 4 8 -0.000000489 0.000000069 -0.000000196 5 1 -0.000000417 0.000000233 -0.000000095 6 7 -0.000000804 0.000000019 -0.000000441 7 7 -0.000000438 -0.000000022 -0.000000309 8 7 -0.000000483 -0.000000070 -0.000000294 9 7 0.000000247 -0.000000160 0.000000030 10 7 0.000001268 -0.000000453 0.000000428 11 6 -0.000000677 0.000000112 -0.000000437 12 6 -0.000000683 -0.000000049 -0.000000490 13 6 -0.000000239 -0.000000142 -0.000000253 14 6 -0.000000211 0.000000038 -0.000000058 15 6 -0.000000238 0.000000315 0.000000103 16 6 -0.000000512 0.000000459 0.000000038 17 6 -0.000000515 0.000000487 0.000000208 18 6 -0.000000306 0.000000603 0.000000337 19 6 -0.000000006 0.000000519 0.000000436 20 6 -0.000000184 0.000000247 0.000000117 21 6 -0.000000045 -0.000000034 0.000000000 22 6 0.000000025 0.000000013 -0.000000079 23 6 0.000000024 -0.000000130 -0.000000122 24 6 0.000000219 -0.000000163 -0.000000014 25 6 0.000000459 -0.000000242 0.000000109 26 6 0.000000476 -0.000000302 0.000000020 27 6 0.000000687 -0.000000327 0.000000141 28 6 0.000000883 -0.000000346 0.000000246 29 6 0.000000858 -0.000000297 0.000000309 30 6 0.000000657 -0.000000229 0.000000236 31 6 0.000001125 -0.000000452 0.000000248 32 1 -0.000000720 0.000000108 -0.000000379 33 1 -0.000000737 -0.000000033 -0.000000524 34 1 -0.000000607 0.000000449 0.000000034 35 1 -0.000000346 0.000000769 0.000000474 36 1 0.000000143 -0.000000032 0.000000047 37 1 -0.000000022 -0.000000179 -0.000000184 38 1 0.000000328 -0.000000289 -0.000000068 39 1 0.000000696 -0.000000398 0.000000063 40 1 0.000001029 -0.000000308 0.000000394 41 1 0.000000648 -0.000000184 0.000000252 42 1 -0.000000093 -0.000000166 -0.000000207 43 1 -0.000000261 -0.000000232 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000022 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 9.55D-12 DEPred=-2.77D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00340 0.00405 0.00524 0.00838 Eigenvalues --- 0.01231 0.01467 0.01485 0.01622 0.01736 Eigenvalues --- 0.01758 0.01784 0.01950 0.02012 0.02018 Eigenvalues --- 0.02019 0.02065 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02139 0.02160 0.02167 0.02236 Eigenvalues --- 0.02263 0.02322 0.02391 0.02428 0.02452 Eigenvalues --- 0.02510 0.03727 0.04635 0.04811 0.05479 Eigenvalues --- 0.05764 0.06335 0.06436 0.07222 0.07600 Eigenvalues --- 0.07817 0.08160 0.09476 0.12418 0.12941 Eigenvalues --- 0.15021 0.15375 0.15792 0.15938 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16104 Eigenvalues --- 0.16239 0.17301 0.19088 0.19782 0.22044 Eigenvalues --- 0.22629 0.22782 0.23074 0.23310 0.23766 Eigenvalues --- 0.23999 0.24074 0.24393 0.24612 0.24916 Eigenvalues --- 0.25086 0.25089 0.25344 0.25747 0.25901 Eigenvalues --- 0.26546 0.28036 0.31114 0.33009 0.33524 Eigenvalues --- 0.34428 0.34621 0.35024 0.35100 0.35290 Eigenvalues --- 0.35384 0.35403 0.35478 0.35573 0.35715 Eigenvalues --- 0.35908 0.35979 0.36242 0.36597 0.38746 Eigenvalues --- 0.39082 0.39911 0.40434 0.41335 0.41956 Eigenvalues --- 0.42465 0.42710 0.44133 0.44753 0.44956 Eigenvalues --- 0.45439 0.45917 0.46107 0.46119 0.48052 Eigenvalues --- 0.48268 0.49589 0.50481 0.50622 0.50975 Eigenvalues --- 0.52367 0.53059 0.53544 0.54641 0.55374 Eigenvalues --- 0.58665 0.64594 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.69801551D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.92131290D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 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2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 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-3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D79 -3.09285 0.00000 0.00000 0.00007 0.00007 -3.09278 D80 0.04887 0.00000 0.00000 0.00007 0.00007 0.04894 D81 0.05835 0.00000 0.00000 0.00007 0.00007 0.05842 D82 -3.08312 0.00000 0.00000 0.00007 0.00007 -3.08304 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.107252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177810 5.329229 7.730222 2 9 0 -0.352467 7.442809 1.382445 3 9 0 2.911036 10.177850 4.807656 4 8 0 2.682620 5.922035 5.015281 5 1 0 1.733408 5.730353 4.977668 6 7 0 5.247892 6.055599 1.650994 7 7 0 4.962071 8.134391 2.519948 8 7 0 4.760491 7.181948 3.475033 9 7 0 1.860817 7.715371 8.756004 10 7 0 -0.062194 9.163207 15.993532 11 6 0 5.250028 7.406117 1.452434 12 6 0 4.932703 5.954850 2.932712 13 6 0 4.388212 7.547641 4.827112 14 6 0 2.872750 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414405 3.177091 17 6 0 0.427004 8.132335 2.250369 18 6 0 0.410633 9.531597 2.233921 19 6 0 1.240645 10.206264 3.112164 20 6 0 2.017319 9.506976 3.996674 21 6 0 2.518048 7.838147 6.464916 22 6 0 2.178747 7.114526 7.595241 23 6 0 1.753532 5.487969 9.367562 24 6 0 1.629718 6.834937 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077179 6.424797 12.166361 27 6 0 0.735002 6.895691 13.427247 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769151 9.174213 12.574577 30 6 0 1.110773 8.693117 11.318206 31 6 0 0.224922 8.765765 14.938113 32 1 0 5.475531 7.864037 0.499098 33 1 0 4.818613 5.044438 3.501858 34 1 0 1.149738 6.332861 3.137401 35 1 0 -0.289839 10.037298 1.571065 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607331 4.609554 9.979811 38 1 0 1.197299 5.356377 12.027562 39 1 0 0.589934 6.202774 14.248214 40 1 0 0.648600 10.239212 12.738132 41 1 0 1.258505 9.380716 10.494310 42 1 0 4.640095 8.596527 4.962894 43 1 0 4.957685 6.938573 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232835 4.850169 7 N 6.539725 5.478733 3.689997 4.039444 4.716360 8 N 5.311257 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703395 4.770348 4.228998 4.269936 10 N 9.380793 14.714887 11.618666 11.771201 11.677240 11 C 7.291269 5.603052 4.940739 4.635511 5.253767 12 C 5.567490 5.705293 5.043440 3.066113 3.803647 13 C 4.270278 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197377 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871070 19 C 6.781609 3.628584 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206046 2.886540 2.994320 23 C 1.698850 8.486385 6.642857 4.471461 4.396627 24 C 2.575517 8.617276 6.099991 4.932266 4.896269 25 C 4.011059 9.847846 7.101515 6.395432 6.336179 26 C 4.700104 10.925799 8.461618 7.346302 7.251910 27 C 6.082071 12.106163 9.476552 8.689211 8.587794 28 C 6.793521 12.319786 9.329919 9.183300 9.101006 29 C 6.343184 11.380668 8.119115 8.448726 8.396606 30 C 5.032686 10.120459 6.916114 7.062326 7.026241 31 C 8.220537 13.632305 10.575223 10.610828 10.521394 32 H 8.342024 5.909593 5.522140 5.653992 6.213990 33 H 4.993397 6.081460 5.629909 2.760994 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135750 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261903 7.710821 5.246466 5.127721 38 H 4.407864 10.957805 8.849324 7.190148 7.080133 39 H 6.765253 12.959700 10.502994 9.471283 9.352740 40 H 7.178132 11.737702 8.247111 9.078418 9.040543 41 H 4.989974 9.453930 5.975309 6.634028 6.632045 42 H 4.939249 6.251109 2.348260 3.314719 4.082156 43 H 3.891798 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977231 6.048249 0.000000 10 N 15.606493 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128688 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128860 16 C 4.557280 3.911112 3.605964 5.629036 12.994175 17 C 5.283280 4.543073 4.602407 6.674801 13.790450 18 C 5.985101 4.769652 5.097301 6.923820 13.772660 19 C 5.951560 4.300278 4.654834 6.200169 12.989034 20 C 5.277388 3.568793 3.633575 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489887 8.011748 6.828856 2.312322 7.791515 24 C 8.901527 8.063342 7.018159 1.345298 6.878061 25 C 10.325224 9.372764 8.383127 2.446082 5.402305 26 C 11.318308 10.538899 9.469913 3.729639 4.841931 27 C 12.639306 11.763148 10.739323 4.874407 3.516101 28 C 13.055313 11.952630 11.044849 5.079394 2.596645 29 C 12.211042 10.943371 10.134181 4.231011 3.518594 30 C 10.840998 9.620500 8.781767 2.843137 4.843089 31 C 14.461077 13.306015 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029556 34 H 4.368196 4.261530 3.724578 5.829723 13.219672 35 H 6.821054 5.666039 6.106059 7.851116 14.450723 36 H 6.326921 4.811957 4.211763 2.560583 9.753047 37 H 9.204017 8.906645 7.672794 3.347844 7.725795 38 H 11.161065 10.596490 9.443241 4.087566 5.639787 39 H 13.431612 12.664871 11.593695 5.836734 3.497938 40 H 12.711441 11.289269 10.585817 4.867914 3.501520 41 H 10.255528 8.880325 8.146701 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004482 43 H 3.991586 3.241550 2.081531 4.536811 11.814136 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831075 2.579234 1.573445 0.000000 16 C 4.425539 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568173 2.581677 3.654543 23 C 8.863071 7.192524 5.639102 4.763541 5.902870 24 C 9.067848 7.623199 5.684934 4.818056 5.814728 25 C 10.432738 9.049764 7.005342 6.189095 7.091690 26 C 11.539666 10.017295 8.129471 7.329453 8.305331 27 C 12.807893 11.342008 9.366605 8.591023 9.503618 28 C 13.080060 11.788444 9.627609 8.875747 9.658155 29 C 12.120499 10.984764 8.704398 7.965589 8.641798 30 C 10.776050 9.613624 7.361251 6.589646 7.309067 31 C 14.455583 13.198261 11.002234 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907561 6.551028 5.711266 6.867082 38 H 11.509100 9.850264 8.174964 7.377830 8.443746 39 H 13.671009 12.122776 10.246597 9.478425 10.434596 40 H 12.512656 11.526299 9.154971 8.456394 9.010526 41 H 10.079028 9.078219 6.728474 5.978276 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713959 5.020984 4.298917 3.021248 22 C 4.540784 5.715959 6.141026 5.526017 4.324299 23 C 6.509109 7.707580 8.309220 7.852094 6.713303 24 C 6.610703 7.702146 8.074546 7.452034 6.352286 25 C 7.919215 8.922290 9.174659 8.490782 7.467101 26 C 9.044100 10.082921 10.428320 9.813496 8.782225 27 C 10.272673 11.249299 11.504075 10.845114 9.869085 28 C 10.513974 11.390283 11.474967 10.722592 9.826289 29 C 9.569424 10.382285 10.353039 9.530200 8.674622 30 C 8.241171 9.110855 9.149725 8.345395 7.422198 31 C 11.876417 12.705153 12.728609 11.956580 11.112028 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370999 8.575979 9.255128 8.866916 7.742788 38 H 9.086629 10.192781 10.675519 10.149267 9.077173 39 H 11.152551 12.153108 12.468217 11.851708 10.865047 40 H 9.983461 10.699589 10.530707 9.644214 8.878212 41 H 7.577278 8.379284 8.305159 7.428185 6.543012 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068037 11.413889 33 H 4.677298 5.292441 6.633093 7.236821 8.683980 34 H 3.900066 4.641357 6.316116 6.645586 8.018846 35 H 6.055598 7.136330 9.255113 8.987713 10.027575 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232703 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465092 5.203440 5.370437 6.685016 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551571 13.803888 14.028651 13.026272 11.695792 33 H 9.538204 10.891113 11.453349 10.759526 9.389154 34 H 9.029720 10.313569 10.694863 9.862982 8.514569 35 H 11.277375 12.308088 12.226407 11.087996 9.938576 36 H 6.273534 7.347522 7.337421 6.239085 4.936972 37 H 2.890877 4.227552 5.280979 5.317092 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324705 9.475645 9.584967 8.558951 7.270173 43 H 7.702312 8.952889 9.309835 8.492801 7.165708 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873935 4.171120 0.000000 34 H 12.084333 5.293167 3.905573 0.000000 35 H 13.437252 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744233 7.243295 7.070909 10.186592 38 H 4.587020 12.549785 9.268163 8.943755 11.552529 39 H 2.679201 14.685606 11.606362 11.125667 13.273571 40 H 2.681504 13.369168 11.387864 10.377127 11.208248 41 H 4.603677 10.953897 8.965046 7.964004 9.080350 42 H 10.909967 4.599997 3.844975 4.543039 6.155045 43 H 10.686273 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127679 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500644 10.409180 8.892962 43 H 3.312479 6.035277 7.669745 9.776300 9.020996 41 42 43 41 H 0.000000 42 H 6.530441 0.000000 43 H 6.653117 1.781722 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593846102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000064 0.000037 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000188 -0.000000075 -0.000000195 2 9 -0.000000673 0.000000789 0.000000282 3 9 0.000000016 0.000000035 0.000000083 4 8 -0.000000421 0.000000097 -0.000000217 5 1 -0.000000487 0.000000215 -0.000000107 6 7 -0.000000834 0.000000025 -0.000000493 7 7 -0.000000464 0.000000048 -0.000000283 8 7 -0.000000439 -0.000000058 -0.000000371 9 7 0.000000218 -0.000000108 0.000000066 10 7 0.000001287 -0.000000473 0.000000378 11 6 -0.000000666 0.000000024 -0.000000338 12 6 -0.000000682 -0.000000026 -0.000000473 13 6 -0.000000257 -0.000000097 -0.000000281 14 6 -0.000000238 0.000000031 -0.000000113 15 6 -0.000000284 0.000000295 0.000000051 16 6 -0.000000450 0.000000419 0.000000129 17 6 -0.000000487 0.000000608 0.000000249 18 6 -0.000000309 0.000000633 0.000000384 19 6 -0.000000114 0.000000414 0.000000326 20 6 -0.000000001 0.000000300 0.000000219 21 6 -0.000000021 0.000000038 -0.000000029 22 6 0.000000007 -0.000000096 -0.000000013 23 6 0.000000010 -0.000000136 -0.000000124 24 6 0.000000267 -0.000000174 0.000000012 25 6 0.000000455 -0.000000233 0.000000060 26 6 0.000000476 -0.000000286 0.000000017 27 6 0.000000679 -0.000000410 0.000000090 28 6 0.000000893 -0.000000351 0.000000228 29 6 0.000000895 -0.000000270 0.000000265 30 6 0.000000668 -0.000000245 0.000000207 31 6 0.000001075 -0.000000386 0.000000413 32 1 -0.000000725 0.000000103 -0.000000363 33 1 -0.000000731 -0.000000068 -0.000000530 34 1 -0.000000609 0.000000433 0.000000010 35 1 -0.000000311 0.000000768 0.000000490 36 1 0.000000132 -0.000000016 0.000000077 37 1 -0.000000022 -0.000000182 -0.000000191 38 1 0.000000303 -0.000000300 -0.000000066 39 1 0.000000685 -0.000000410 0.000000082 40 1 0.000001035 -0.000000278 0.000000407 41 1 0.000000661 -0.000000180 0.000000260 42 1 -0.000000103 -0.000000156 -0.000000210 43 1 -0.000000246 -0.000000258 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000400 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 0.000000015 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -3.91D-11 DEPred=-8.11D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00338 0.00405 0.00515 0.00846 Eigenvalues --- 0.01235 0.01467 0.01485 0.01621 0.01736 Eigenvalues --- 0.01759 0.01784 0.01950 0.02013 0.02018 Eigenvalues --- 0.02021 0.02069 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02136 0.02160 0.02167 0.02234 Eigenvalues --- 0.02256 0.02322 0.02391 0.02428 0.02452 Eigenvalues --- 0.02510 0.03725 0.04634 0.04810 0.05477 Eigenvalues --- 0.05766 0.06352 0.06462 0.07224 0.07605 Eigenvalues --- 0.07814 0.08160 0.09481 0.12410 0.12928 Eigenvalues --- 0.15005 0.15411 0.15793 0.15937 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16104 Eigenvalues --- 0.16244 0.17288 0.19081 0.19823 0.22045 Eigenvalues --- 0.22644 0.22777 0.23075 0.23297 0.23767 Eigenvalues --- 0.23995 0.24076 0.24393 0.24599 0.24915 Eigenvalues --- 0.25085 0.25094 0.25349 0.25741 0.25888 Eigenvalues --- 0.26558 0.28049 0.31135 0.33008 0.33518 Eigenvalues --- 0.34428 0.34624 0.35025 0.35097 0.35290 Eigenvalues --- 0.35385 0.35403 0.35476 0.35573 0.35711 Eigenvalues --- 0.35908 0.35977 0.36251 0.36594 0.38771 Eigenvalues --- 0.39089 0.39909 0.40389 0.41343 0.41957 Eigenvalues --- 0.42437 0.42703 0.44140 0.44753 0.44956 Eigenvalues --- 0.45425 0.45914 0.46108 0.46116 0.48088 Eigenvalues --- 0.48246 0.49593 0.50468 0.50640 0.50970 Eigenvalues --- 0.52369 0.53054 0.53535 0.54646 0.55383 Eigenvalues --- 0.58682 0.64619 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.68891270D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.10211101D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 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2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00004 -0.00004 -3.09282 D80 0.04894 -0.00000 0.00000 -0.00004 -0.00004 0.04890 D81 0.05842 -0.00000 0.00000 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0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.045667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177826 5.329229 7.730226 2 9 0 -0.352472 7.442788 1.382455 3 9 0 2.911024 10.177851 4.807654 4 8 0 2.682634 5.922035 5.015284 5 1 0 1.733423 5.730348 4.977671 6 7 0 5.247893 6.055611 1.650989 7 7 0 4.962066 8.134402 2.519943 8 7 0 4.760493 7.181959 3.475029 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163212 15.993527 11 6 0 5.250023 7.406129 1.452429 12 6 0 4.932709 5.954861 2.932708 13 6 0 4.388216 7.547651 4.827109 14 6 0 2.872756 7.325375 5.117549 15 6 0 1.983341 8.111511 4.084757 16 6 0 1.174383 7.414394 3.177097 17 6 0 0.426997 8.132319 2.250377 18 6 0 0.410618 9.531580 2.233927 19 6 0 1.240629 10.206254 3.112166 20 6 0 2.017309 9.506971 3.996675 21 6 0 2.518053 7.838147 6.464917 22 6 0 2.178756 7.114526 7.595242 23 6 0 1.753544 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077130 6.424794 12.166350 27 6 0 0.734951 6.895690 13.427234 28 6 0 0.578264 8.275886 13.638741 29 6 0 0.769197 9.174217 12.574585 30 6 0 1.110821 8.693120 11.318215 31 6 0 0.224917 8.765769 14.938110 32 1 0 5.475521 7.864049 0.499092 33 1 0 4.818624 5.044449 3.501854 34 1 0 1.149745 6.332850 3.137407 35 1 0 -0.289859 10.037277 1.571073 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607348 4.609552 9.979813 38 1 0 1.197209 5.356370 12.027542 39 1 0 0.589843 6.202770 14.248193 40 1 0 0.648683 10.239220 12.738148 41 1 0 1.258590 9.380721 10.494328 42 1 0 4.640093 8.596538 4.962890 43 1 0 4.957694 6.938587 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495441 4.603904 0.969103 0.000000 6 N 6.849092 5.775852 5.693712 4.232834 4.850167 7 N 6.539728 5.478734 3.689997 4.039444 4.716359 8 N 5.311260 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269936 10 N 9.380794 14.714876 11.618663 11.771201 11.677239 11 C 7.291272 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705292 5.043439 3.066111 3.803645 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527964 17 C 6.399333 1.355107 4.110263 4.197376 3.861910 18 C 7.140874 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994320 23 C 1.698850 8.486377 6.642857 4.471462 4.396626 24 C 2.575517 8.617268 6.099991 4.932266 4.896268 25 C 4.011059 9.847837 7.101514 6.395432 6.336178 26 C 4.700105 10.925771 8.461620 7.346302 7.251901 27 C 6.082072 12.106136 9.476552 8.689211 8.587787 28 C 6.793522 12.319776 9.329916 9.183300 9.101004 29 C 6.343185 11.380676 8.119109 8.448726 8.396611 30 C 5.032686 10.120469 6.916109 7.062326 7.026247 31 C 8.220538 13.632294 10.575220 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213988 33 H 4.993400 6.081458 5.629908 2.760993 3.488117 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261895 7.710821 5.246466 5.127719 38 H 4.407865 10.957762 8.849329 7.190148 7.080118 39 H 6.765254 12.959661 10.502996 9.471282 9.352728 40 H 7.178132 11.737722 8.247103 9.078418 9.040553 41 H 4.989974 9.453959 5.975300 6.634029 6.632058 42 H 4.939253 6.251109 2.348260 3.314719 4.082156 43 H 3.891803 6.758544 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413962 15 C 4.561497 3.364814 2.991390 4.689616 12.128856 16 C 4.557278 3.911113 3.605964 5.629032 12.994168 17 C 5.283278 4.543074 4.602407 6.674796 13.790441 18 C 5.985099 4.769653 5.097301 6.923815 13.772649 19 C 5.951558 4.300278 4.654834 6.200166 12.989025 20 C 5.277387 3.568792 3.633574 5.087784 12.180599 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828860 2.312322 7.791516 24 C 8.901530 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372767 8.383131 2.446082 5.402306 26 C 11.318320 10.538911 9.469927 3.729639 4.841931 27 C 12.639317 11.763159 10.739336 4.874407 3.516101 28 C 13.055315 11.952632 11.044852 5.079394 2.596645 29 C 12.211036 10.943364 10.134174 4.231009 3.518594 30 C 10.840991 9.620491 8.781759 2.843135 4.843089 31 C 14.461080 13.306017 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368194 4.261531 3.724578 5.829720 13.219667 35 H 6.821052 5.666040 6.106059 7.851110 14.450710 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204020 8.906648 7.672798 3.347844 7.725799 38 H 11.161086 10.596512 9.443265 4.087569 5.639787 39 H 13.431628 12.664888 11.593714 5.836735 3.497938 40 H 12.711429 11.289254 10.585803 4.867912 3.501520 41 H 10.255513 8.880307 8.146683 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536816 11.814141 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039180 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343045 5.807799 5.146052 4.386883 2.813472 19 C 5.164366 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639107 4.763542 5.902867 24 C 9.067851 7.623203 5.684938 4.818056 5.814725 25 C 10.432741 9.049767 7.005346 6.189095 7.091687 26 C 11.539678 10.017308 8.129486 7.329455 8.305322 27 C 12.807903 11.342020 9.366619 8.591024 9.503609 28 C 13.080062 11.788447 9.627612 8.875746 9.658150 29 C 12.120492 10.984758 8.704390 7.965587 8.641799 30 C 10.776042 9.613617 7.361242 6.589643 7.309068 31 C 14.455584 13.198264 11.002236 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217283 34 H 4.561070 3.807308 3.849484 2.806214 2.180823 35 H 6.134110 6.767229 6.219678 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686321 37 H 9.685361 7.907565 6.551031 5.711266 6.867079 38 H 11.509120 9.850288 8.174991 7.377834 8.443734 39 H 13.671025 12.122794 10.246617 9.478427 10.434585 40 H 12.512642 11.526286 9.154955 8.456390 9.010530 41 H 10.079012 9.078203 6.728452 5.978271 6.574098 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509104 7.707573 8.309214 7.852089 6.713301 24 C 6.610698 7.702139 8.074540 7.452029 6.352283 25 C 7.919209 8.922282 9.174650 8.490775 7.467098 26 C 9.044083 10.082898 10.428297 9.813481 8.782217 27 C 10.272656 11.249277 11.504053 10.845099 9.869077 28 C 10.513968 11.390274 11.474957 10.722584 9.826284 29 C 9.569428 10.382290 10.353043 9.530200 8.674621 30 C 8.241176 9.110862 9.149732 8.345398 7.422198 31 C 11.876410 12.705143 12.728598 11.956571 11.112022 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359197 5.512488 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880104 3.925418 2.708519 37 H 7.370994 8.575973 9.255122 8.866912 7.742785 38 H 9.086604 10.192747 10.675486 10.149245 9.077163 39 H 11.152528 12.153077 12.468187 11.851687 10.865037 40 H 9.983472 10.699604 10.530721 9.644222 8.878214 41 H 7.577295 8.379307 8.305181 7.428199 6.543018 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907001 10.068040 11.413891 33 H 4.677298 5.292442 6.633098 7.236825 8.683984 34 H 3.900066 4.641355 6.316111 6.645581 8.018840 35 H 6.055597 7.136326 9.255106 8.987705 10.027565 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114524 43 H 2.762208 3.465096 5.203447 5.370444 6.685023 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551581 13.803897 14.028653 13.026264 11.695785 33 H 9.538218 10.891127 11.453353 10.759521 9.389148 34 H 9.029703 10.313554 10.694858 9.862988 8.514576 35 H 11.277348 12.308061 12.226395 11.088001 9.938584 36 H 6.273536 7.347523 7.337419 6.239080 4.936967 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324723 9.475661 9.584971 8.558941 7.270162 43 H 7.702337 8.952910 9.309841 8.492791 7.165696 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293167 3.905570 0.000000 35 H 13.437239 6.253932 7.399517 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615886 10.744235 7.243299 7.070904 10.186585 38 H 4.587020 12.549804 9.268187 8.943728 11.552490 39 H 2.679201 14.685621 11.606381 11.125645 13.273533 40 H 2.681504 13.369155 11.387852 10.377139 11.208265 41 H 4.603677 10.953882 8.965031 7.964022 9.080377 42 H 10.909969 4.599996 3.844975 4.543039 6.155045 43 H 10.686279 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630166 2.217915 0.000000 39 H 8.348694 4.668267 2.452870 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127671 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500674 10.409203 8.892941 43 H 3.312478 6.035284 7.669785 9.776330 9.020975 41 42 43 41 H 0.000000 42 H 6.530414 0.000000 43 H 6.653089 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595082886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000039 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000201 -0.000000086 -0.000000172 2 9 -0.000000665 0.000000795 0.000000299 3 9 0.000000158 0.000000117 0.000000176 4 8 -0.000000464 0.000000089 -0.000000186 5 1 -0.000000446 0.000000220 -0.000000098 6 7 -0.000000803 0.000000049 -0.000000486 7 7 -0.000000437 -0.000000048 -0.000000307 8 7 -0.000000478 -0.000000042 -0.000000281 9 7 0.000000247 -0.000000130 0.000000035 10 7 0.000001279 -0.000000467 0.000000396 11 6 -0.000000674 0.000000088 -0.000000429 12 6 -0.000000684 -0.000000028 -0.000000480 13 6 -0.000000256 -0.000000147 -0.000000261 14 6 -0.000000221 0.000000080 -0.000000128 15 6 -0.000000258 0.000000223 0.000000089 16 6 -0.000000476 0.000000470 0.000000083 17 6 -0.000000483 0.000000621 0.000000228 18 6 -0.000000279 0.000000619 0.000000378 19 6 -0.000000117 0.000000420 0.000000311 20 6 -0.000000203 0.000000235 0.000000121 21 6 -0.000000027 -0.000000044 -0.000000029 22 6 0.000000017 -0.000000014 -0.000000046 23 6 0.000000021 -0.000000145 -0.000000121 24 6 0.000000208 -0.000000174 -0.000000006 25 6 0.000000464 -0.000000237 0.000000108 26 6 0.000000477 -0.000000296 0.000000003 27 6 0.000000689 -0.000000364 0.000000133 28 6 0.000000887 -0.000000365 0.000000239 29 6 0.000000864 -0.000000269 0.000000283 30 6 0.000000671 -0.000000246 0.000000207 31 6 0.000001098 -0.000000412 0.000000345 32 1 -0.000000722 0.000000103 -0.000000372 33 1 -0.000000737 -0.000000055 -0.000000515 34 1 -0.000000610 0.000000456 0.000000028 35 1 -0.000000313 0.000000747 0.000000505 36 1 0.000000139 -0.000000009 0.000000057 37 1 -0.000000019 -0.000000183 -0.000000181 38 1 0.000000323 -0.000000296 -0.000000069 39 1 0.000000691 -0.000000400 0.000000072 40 1 0.000001029 -0.000000291 0.000000403 41 1 0.000000650 -0.000000181 0.000000255 42 1 -0.000000090 -0.000000161 -0.000000205 43 1 -0.000000250 -0.000000241 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000014 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 5.18D-11 DEPred=-3.05D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00337 0.00406 0.00523 0.00840 Eigenvalues --- 0.01232 0.01467 0.01485 0.01621 0.01736 Eigenvalues --- 0.01758 0.01785 0.01950 0.02013 0.02018 Eigenvalues --- 0.02020 0.02066 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02139 0.02160 0.02167 0.02236 Eigenvalues --- 0.02263 0.02323 0.02391 0.02428 0.02452 Eigenvalues --- 0.02510 0.03731 0.04635 0.04809 0.05479 Eigenvalues --- 0.05763 0.06341 0.06445 0.07222 0.07602 Eigenvalues --- 0.07819 0.08159 0.09478 0.12415 0.12936 Eigenvalues --- 0.15017 0.15391 0.15793 0.15936 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16104 Eigenvalues --- 0.16242 0.17302 0.19093 0.19796 0.22044 Eigenvalues --- 0.22636 0.22778 0.23075 0.23293 0.23767 Eigenvalues --- 0.24000 0.24078 0.24398 0.24604 0.24917 Eigenvalues --- 0.25086 0.25091 0.25351 0.25747 0.25903 Eigenvalues --- 0.26553 0.28048 0.31123 0.33014 0.33529 Eigenvalues --- 0.34428 0.34623 0.35025 0.35098 0.35290 Eigenvalues --- 0.35385 0.35403 0.35477 0.35574 0.35714 Eigenvalues --- 0.35909 0.35979 0.36240 0.36594 0.38756 Eigenvalues --- 0.39088 0.39921 0.40383 0.41347 0.41957 Eigenvalues --- 0.42442 0.42697 0.44138 0.44767 0.44956 Eigenvalues --- 0.45424 0.45911 0.46108 0.46110 0.48071 Eigenvalues --- 0.48258 0.49601 0.50478 0.50636 0.50972 Eigenvalues --- 0.52369 0.53058 0.53544 0.54654 0.55397 Eigenvalues --- 0.58674 0.64614 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.79499392D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06393692D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 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0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 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-3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04890 0.00000 0.00000 0.00004 0.00004 0.04894 D81 0.05838 0.00000 0.00000 0.00004 0.00004 0.05842 D82 -3.08309 0.00000 0.00000 0.00004 0.00004 -3.08305 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.909864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177811 5.329229 7.730223 2 9 0 -0.352467 7.442809 1.382445 3 9 0 2.911035 10.177850 4.807656 4 8 0 2.682620 5.922035 5.015281 5 1 0 1.733409 5.730353 4.977668 6 7 0 5.247892 6.055599 1.650994 7 7 0 4.962071 8.134391 2.519947 8 7 0 4.760492 7.181948 3.475033 9 7 0 1.860817 7.715371 8.756004 10 7 0 -0.062194 9.163207 15.993532 11 6 0 5.250028 7.406117 1.452434 12 6 0 4.932703 5.954850 2.932712 13 6 0 4.388212 7.547642 4.827112 14 6 0 2.872750 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414404 3.177091 17 6 0 0.427004 8.132335 2.250369 18 6 0 0.410633 9.531596 2.233921 19 6 0 1.240645 10.206264 3.112164 20 6 0 2.017318 9.506976 3.996674 21 6 0 2.518048 7.838147 6.464916 22 6 0 2.178748 7.114526 7.595241 23 6 0 1.753533 5.487969 9.367562 24 6 0 1.629718 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077178 6.424796 12.166361 27 6 0 0.735001 6.895691 13.427246 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769152 9.174213 12.574577 30 6 0 1.110775 8.693117 11.318206 31 6 0 0.224922 8.765765 14.938113 32 1 0 5.475530 7.864037 0.499098 33 1 0 4.818613 5.044439 3.501858 34 1 0 1.149739 6.332861 3.137401 35 1 0 -0.289839 10.037298 1.571065 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607332 4.609553 9.979811 38 1 0 1.197297 5.356376 12.027561 39 1 0 0.589931 6.202774 14.248213 40 1 0 0.648602 10.239212 12.738132 41 1 0 1.258507 9.380716 10.494310 42 1 0 4.640095 8.596527 4.962894 43 1 0 4.957685 6.938574 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232834 4.850169 7 N 6.539725 5.478733 3.689998 4.039444 4.716360 8 N 5.311257 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703395 4.770348 4.228998 4.269936 10 N 9.380793 14.714887 11.618666 11.771201 11.677240 11 C 7.291269 5.603052 4.940739 4.635511 5.253767 12 C 5.567490 5.705293 5.043440 3.066112 3.803647 13 C 4.270278 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107429 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197376 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871070 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206047 2.886540 2.994320 23 C 1.698850 8.486385 6.642857 4.471462 4.396627 24 C 2.575517 8.617276 6.099991 4.932266 4.896269 25 C 4.011059 9.847846 7.101515 6.395432 6.336179 26 C 4.700104 10.925799 8.461618 7.346302 7.251910 27 C 6.082071 12.106163 9.476552 8.689211 8.587794 28 C 6.793521 12.319786 9.329919 9.183300 9.101005 29 C 6.343184 11.380668 8.119114 8.448726 8.396606 30 C 5.032686 10.120459 6.916114 7.062326 7.026241 31 C 8.220538 13.632305 10.575223 10.610828 10.521394 32 H 8.342024 5.909593 5.522141 5.653992 6.213989 33 H 4.993396 6.081460 5.629909 2.760994 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135750 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261903 7.710821 5.246466 5.127721 38 H 4.407864 10.957804 8.849325 7.190148 7.080132 39 H 6.765253 12.959699 10.502994 9.471283 9.352740 40 H 7.178132 11.737702 8.247110 9.078418 9.040543 41 H 4.989974 9.453931 5.975308 6.634028 6.632045 42 H 4.939249 6.251109 2.348261 3.314719 4.082156 43 H 3.891798 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977231 6.048249 0.000000 10 N 15.606493 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413963 15 C 4.561499 3.364814 2.991390 4.689618 12.128860 16 C 4.557280 3.911112 3.605964 5.629036 12.994175 17 C 5.283280 4.543073 4.602407 6.674801 13.790450 18 C 5.985101 4.769653 5.097301 6.923820 13.772660 19 C 5.951560 4.300278 4.654834 6.200169 12.989034 20 C 5.277389 3.568793 3.633575 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489887 8.011748 6.828856 2.312322 7.791515 24 C 8.901527 8.063342 7.018159 1.345298 6.878061 25 C 10.325224 9.372764 8.383127 2.446082 5.402306 26 C 11.318308 10.538899 9.469913 3.729639 4.841931 27 C 12.639306 11.763149 10.739324 4.874406 3.516101 28 C 13.055313 11.952630 11.044849 5.079394 2.596645 29 C 12.211042 10.943371 10.134181 4.231011 3.518594 30 C 10.840998 9.620499 8.781767 2.843137 4.843089 31 C 14.461078 13.306016 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029556 34 H 4.368196 4.261530 3.724578 5.829723 13.219673 35 H 6.821054 5.666039 6.106059 7.851115 14.450723 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204016 8.906645 7.672794 3.347844 7.725796 38 H 11.161066 10.596491 9.443242 4.087567 5.639787 39 H 13.431612 12.664872 11.593696 5.836734 3.497938 40 H 12.711441 11.289269 10.585817 4.867914 3.501520 41 H 10.255527 8.880325 8.146701 2.481503 5.659770 42 H 4.218343 2.507036 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536812 11.814136 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254167 3.831076 2.579234 1.573445 0.000000 16 C 4.425538 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164367 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537896 3.568173 2.581677 3.654543 23 C 8.863071 7.192524 5.639102 4.763541 5.902870 24 C 9.067848 7.623199 5.684934 4.818056 5.814728 25 C 10.432738 9.049764 7.005342 6.189095 7.091690 26 C 11.539666 10.017295 8.129471 7.329453 8.305331 27 C 12.807893 11.342008 9.366605 8.591023 9.503617 28 C 13.080060 11.788444 9.627609 8.875747 9.658155 29 C 12.120498 10.984763 8.704398 7.965589 8.641798 30 C 10.776049 9.613623 7.361250 6.589646 7.309067 31 C 14.455583 13.198261 11.002234 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767231 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907561 6.551028 5.711266 6.867082 38 H 11.509100 9.850265 8.174965 7.377830 8.443746 39 H 13.671010 12.122776 10.246597 9.478425 10.434596 40 H 12.512655 11.526299 9.154970 8.456393 9.010526 41 H 10.079028 9.078218 6.728473 5.978276 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713959 5.020984 4.298916 3.021248 22 C 4.540784 5.715959 6.141026 5.526017 4.324299 23 C 6.509109 7.707580 8.309220 7.852094 6.713304 24 C 6.610703 7.702146 8.074546 7.452034 6.352286 25 C 7.919215 8.922290 9.174659 8.490782 7.467101 26 C 9.044100 10.082921 10.428319 9.813496 8.782225 27 C 10.272672 11.249299 11.504075 10.845114 9.869085 28 C 10.513974 11.390283 11.474967 10.722592 9.826289 29 C 9.569424 10.382285 10.353039 9.530199 8.674622 30 C 8.241171 9.110855 9.149725 8.345395 7.422198 31 C 11.876417 12.705153 12.728609 11.956580 11.112028 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359200 5.512491 6.416583 6.292707 5.292102 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370999 8.575980 9.255128 8.866916 7.742788 38 H 9.086629 10.192781 10.675518 10.149266 9.077173 39 H 11.152550 12.153107 12.468217 11.851707 10.865047 40 H 9.983461 10.699589 10.530708 9.644215 8.878212 41 H 7.577279 8.379285 8.305160 7.428185 6.543012 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068037 11.413889 33 H 4.677298 5.292441 6.633093 7.236821 8.683980 34 H 3.900066 4.641357 6.316116 6.645586 8.018846 35 H 6.055598 7.136330 9.255113 8.987712 10.027575 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232704 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465092 5.203440 5.370438 6.685016 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551571 13.803888 14.028652 13.026272 11.695792 33 H 9.538204 10.891113 11.453349 10.759526 9.389154 34 H 9.029720 10.313569 10.694864 9.862983 8.514570 35 H 11.277375 12.308087 12.226407 11.087996 9.938576 36 H 6.273534 7.347522 7.337420 6.239084 4.936971 37 H 2.890877 4.227552 5.280979 5.317093 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324706 9.475645 9.584968 8.558951 7.270173 43 H 7.702313 8.952889 9.309835 8.492800 7.165707 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873935 4.171120 0.000000 34 H 12.084334 5.293167 3.905573 0.000000 35 H 13.437252 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744233 7.243295 7.070909 10.186592 38 H 4.587020 12.549785 9.268163 8.943754 11.552528 39 H 2.679201 14.685607 11.606362 11.125667 13.273570 40 H 2.681504 13.369168 11.387863 10.377127 11.208248 41 H 4.603677 10.953897 8.965045 7.964004 9.080351 42 H 10.909967 4.599997 3.844975 4.543038 6.155045 43 H 10.686273 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127679 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500645 10.409180 8.892961 43 H 3.312479 6.035277 7.669746 9.776300 9.020995 41 42 43 41 H 0.000000 42 H 6.530440 0.000000 43 H 6.653116 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593653114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2565 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2336 1657. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000189 -0.000000059 -0.000000200 2 9 -0.000000677 0.000000779 0.000000278 3 9 0.000000081 0.000000085 0.000000139 4 8 -0.000000435 0.000000108 -0.000000212 5 1 -0.000000477 0.000000211 -0.000000106 6 7 -0.000000829 0.000000038 -0.000000504 7 7 -0.000000466 0.000000023 -0.000000259 8 7 -0.000000444 -0.000000033 -0.000000385 9 7 0.000000226 -0.000000099 0.000000039 10 7 0.000001282 -0.000000469 0.000000387 11 6 -0.000000666 0.000000020 -0.000000348 12 6 -0.000000686 -0.000000026 -0.000000452 13 6 -0.000000254 -0.000000106 -0.000000291 14 6 -0.000000238 0.000000046 -0.000000113 15 6 -0.000000278 0.000000238 0.000000056 16 6 -0.000000453 0.000000426 0.000000122 17 6 -0.000000470 0.000000636 0.000000269 18 6 -0.000000311 0.000000620 0.000000376 19 6 -0.000000140 0.000000441 0.000000296 20 6 -0.000000058 0.000000247 0.000000182 21 6 -0.000000025 0.000000026 -0.000000019 22 6 0.000000010 -0.000000095 -0.000000024 23 6 0.000000016 -0.000000158 -0.000000130 24 6 0.000000270 -0.000000169 -0.000000002 25 6 0.000000449 -0.000000230 0.000000076 26 6 0.000000465 -0.000000296 0.000000049 27 6 0.000000669 -0.000000360 0.000000105 28 6 0.000000885 -0.000000353 0.000000252 29 6 0.000000891 -0.000000295 0.000000305 30 6 0.000000666 -0.000000221 0.000000217 31 6 0.000001103 -0.000000418 0.000000325 32 1 -0.000000725 0.000000106 -0.000000365 33 1 -0.000000730 -0.000000070 -0.000000531 34 1 -0.000000608 0.000000445 0.000000013 35 1 -0.000000305 0.000000762 0.000000499 36 1 0.000000133 -0.000000022 0.000000076 37 1 -0.000000026 -0.000000184 -0.000000184 38 1 0.000000305 -0.000000302 -0.000000072 39 1 0.000000684 -0.000000406 0.000000068 40 1 0.000001039 -0.000000286 0.000000401 41 1 0.000000664 -0.000000181 0.000000258 42 1 -0.000000104 -0.000000163 -0.000000209 43 1 -0.000000247 -0.000000253 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000013 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= -2.27D-11 DEPred=-2.91D-12 R= 7.81D+00 Trust test= 7.81D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00342 0.00406 0.00512 0.00846 Eigenvalues --- 0.01235 0.01467 0.01485 0.01621 0.01736 Eigenvalues --- 0.01759 0.01785 0.01950 0.02013 0.02018 Eigenvalues --- 0.02022 0.02069 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02136 0.02160 0.02168 0.02234 Eigenvalues --- 0.02254 0.02322 0.02392 0.02429 0.02453 Eigenvalues --- 0.02510 0.03728 0.04635 0.04809 0.05477 Eigenvalues --- 0.05765 0.06355 0.06463 0.07226 0.07606 Eigenvalues --- 0.07821 0.08160 0.09482 0.12415 0.12929 Eigenvalues --- 0.14982 0.15415 0.15793 0.15935 0.15985 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16105 Eigenvalues --- 0.16245 0.17283 0.19087 0.19833 0.22045 Eigenvalues --- 0.22646 0.22776 0.23076 0.23275 0.23767 Eigenvalues --- 0.23996 0.24079 0.24395 0.24597 0.24915 Eigenvalues --- 0.25086 0.25094 0.25353 0.25739 0.25886 Eigenvalues --- 0.26561 0.28059 0.31135 0.33015 0.33525 Eigenvalues --- 0.34429 0.34626 0.35025 0.35103 0.35291 Eigenvalues --- 0.35385 0.35403 0.35478 0.35574 0.35716 Eigenvalues --- 0.35909 0.35977 0.36249 0.36598 0.38775 Eigenvalues --- 0.39097 0.39925 0.40375 0.41349 0.41958 Eigenvalues --- 0.42431 0.42649 0.44142 0.44759 0.44958 Eigenvalues --- 0.45416 0.45910 0.46108 0.46110 0.48093 Eigenvalues --- 0.48254 0.49610 0.50476 0.50631 0.50982 Eigenvalues --- 0.52372 0.53058 0.53530 0.54660 0.55406 Eigenvalues --- 0.58684 0.64628 1.25610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.11075230D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.02882746D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 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-3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00006 -0.00006 -3.09284 D80 0.04894 -0.00000 0.00000 -0.00006 -0.00006 0.04888 D81 0.05842 -0.00000 0.00000 -0.00006 -0.00006 0.05836 D82 -3.08305 -0.00000 0.00000 -0.00006 -0.00006 -3.08311 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.302713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177832 5.329229 7.730227 2 9 0 -0.352474 7.442777 1.382458 3 9 0 2.911018 10.177851 4.807653 4 8 0 2.682640 5.922034 5.015285 5 1 0 1.733429 5.730345 4.977673 6 7 0 5.247894 6.055617 1.650986 7 7 0 4.962064 8.134408 2.519941 8 7 0 4.760494 7.181964 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062203 9.163214 15.993526 11 6 0 5.250021 7.406135 1.452427 12 6 0 4.932711 5.954866 2.932706 13 6 0 4.388217 7.547655 4.827108 14 6 0 2.872758 7.325375 5.117550 15 6 0 1.983340 8.111508 4.084758 16 6 0 1.174384 7.414388 3.177099 17 6 0 0.426994 8.132311 2.250379 18 6 0 0.410611 9.531572 2.233929 19 6 0 1.240620 10.206248 3.112167 20 6 0 2.017304 9.506969 3.996675 21 6 0 2.518055 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753548 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077107 6.424792 12.166344 27 6 0 0.734927 6.895689 13.427228 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769219 9.174220 12.574590 30 6 0 1.110844 8.693121 11.318220 31 6 0 0.224915 8.765770 14.938108 32 1 0 5.475517 7.864056 0.499090 33 1 0 4.818629 5.044454 3.501853 34 1 0 1.149748 6.332844 3.137409 35 1 0 -0.289868 10.037267 1.571075 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607356 4.609551 9.979815 38 1 0 1.197166 5.356367 12.027533 39 1 0 0.589800 6.202768 14.248183 40 1 0 0.648723 10.239223 12.738156 41 1 0 1.258631 9.380724 10.494337 42 1 0 4.640091 8.596543 4.962888 43 1 0 4.957698 6.938593 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775850 5.693711 4.232834 4.850166 7 N 6.539729 5.478735 3.689997 4.039445 4.716359 8 N 5.311261 5.530760 3.764545 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714872 11.618661 11.771201 11.677239 11 C 7.291273 5.603052 4.940738 4.635511 5.253765 12 C 5.567494 5.705289 5.043439 3.066111 3.803644 13 C 4.270283 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807291 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486375 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932266 4.896267 25 C 4.011060 9.847834 7.101514 6.395432 6.336177 26 C 4.700106 10.925759 8.461620 7.346302 7.251898 27 C 6.082072 12.106124 9.476552 8.689211 8.587784 28 C 6.793522 12.319772 9.329915 9.183300 9.101004 29 C 6.343185 11.380681 8.119106 8.448726 8.396614 30 C 5.032686 10.120476 6.916107 7.062326 7.026251 31 C 8.220539 13.632291 10.575219 10.610828 10.521393 32 H 8.342027 5.909593 5.522139 5.653993 6.213988 33 H 4.993401 6.081455 5.629908 2.760992 3.488115 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261892 7.710821 5.246466 5.127719 38 H 4.407866 10.957742 8.849331 7.190148 7.080111 39 H 6.765254 12.959644 10.502997 9.471282 9.352723 40 H 7.178132 11.737734 8.247098 9.078419 9.040558 41 H 4.989975 9.453974 5.975296 6.634029 6.632065 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891805 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128854 16 C 4.557276 3.911113 3.605963 5.629031 12.994166 17 C 5.283276 4.543075 4.602407 6.674795 13.790437 18 C 5.985098 4.769654 5.097300 6.923813 13.772645 19 C 5.951557 4.300279 4.654834 6.200164 12.989021 20 C 5.277386 3.568793 3.633574 5.087783 12.180597 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489892 8.011752 6.828862 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372767 8.383132 2.446081 5.402306 26 C 11.318326 10.538917 9.469934 3.729640 4.841931 27 C 12.639322 11.763164 10.739341 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079393 2.596645 29 C 12.211033 10.943360 10.134170 4.231008 3.518594 30 C 10.840988 9.620487 8.781755 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368192 4.261531 3.724577 5.829720 13.219666 35 H 6.821051 5.666040 6.106058 7.851108 14.450705 36 H 6.326919 4.811957 4.211762 2.560582 9.753043 37 H 9.204021 8.906649 7.672799 3.347844 7.725800 38 H 11.161096 10.596522 9.443276 4.087570 5.639787 39 H 13.431636 12.664895 11.593722 5.836735 3.497938 40 H 12.711423 11.289246 10.585795 4.867911 3.501520 41 H 10.255506 8.880298 8.146674 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254165 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039178 3.615109 2.580262 1.401510 17 C 4.942231 5.050576 4.761580 3.854034 2.405741 18 C 5.343044 5.807797 5.146053 4.386883 2.813472 19 C 5.164365 5.633648 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192530 5.639109 4.763542 5.902866 24 C 9.067852 7.623204 5.684940 4.818056 5.814724 25 C 10.432741 9.049769 7.005347 6.189095 7.091685 26 C 11.539683 10.017315 8.129493 7.329456 8.305318 27 C 12.807908 11.342025 9.366625 8.591025 9.503605 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120488 10.984754 8.704386 7.965585 8.641800 30 C 10.776038 9.613613 7.361237 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217281 34 H 4.561070 3.807306 3.849484 2.806214 2.180823 35 H 6.134110 6.767227 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685362 7.907566 6.551033 5.711266 6.867078 38 H 11.509129 9.850298 8.175003 7.377837 8.443729 39 H 13.671032 12.122803 10.246626 9.478428 10.434580 40 H 12.512635 11.526280 9.154947 8.456388 9.010532 41 H 10.079004 9.078195 6.728442 5.978269 6.574102 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141022 5.526014 4.324297 23 C 6.509102 7.707571 8.309211 7.852087 6.713300 24 C 6.610696 7.702137 8.074537 7.452027 6.352282 25 C 7.919207 8.922279 9.174647 8.490773 7.467096 26 C 9.044075 10.082888 10.428287 9.813474 8.782213 27 C 10.272650 11.249268 11.504043 10.845092 9.869073 28 C 10.513966 11.390271 11.474954 10.722581 9.826281 29 C 9.569431 10.382294 10.353046 9.530202 8.674621 30 C 8.241180 9.110867 9.149736 8.345400 7.422199 31 C 11.876408 12.705140 12.728594 11.956568 11.112020 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359194 5.512486 6.416579 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086592 10.192731 10.675471 10.149236 9.077158 39 H 11.152518 12.153063 12.468173 11.851678 10.865032 40 H 9.983478 10.699613 10.530730 9.644226 8.878215 41 H 7.577305 8.379320 8.305193 7.428206 6.543021 42 H 4.074023 5.032237 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805663 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677298 5.292443 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255103 8.987702 10.027562 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972309 6.209212 5.929246 4.636920 3.411843 41 H 4.494654 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551586 13.803901 14.028653 13.026261 11.695781 33 H 9.538225 10.891133 11.453355 10.759519 9.389145 34 H 9.029696 10.313547 10.694857 9.862991 8.514581 35 H 11.277336 12.308050 12.226391 11.088005 9.938589 36 H 6.273537 7.347523 7.337418 6.239077 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324731 9.475667 9.584971 8.558935 7.270155 43 H 7.702348 8.952919 9.309843 8.492786 7.165689 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084327 5.293166 3.905567 0.000000 35 H 13.437235 6.253932 7.399515 4.271843 0.000000 36 H 8.657387 6.852910 5.460121 4.524654 5.861399 37 H 6.615888 10.744236 7.243301 7.070902 10.186582 38 H 4.587020 12.549812 9.268199 8.943716 11.552472 39 H 2.679201 14.685628 11.606390 11.125635 13.273517 40 H 2.681504 13.369148 11.387847 10.377147 11.208276 41 H 4.603677 10.953874 8.965024 7.964032 9.080391 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686281 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559978 6.341974 4.964681 4.310061 0.000000 41 H 4.127667 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089650 8.500687 10.409213 8.892931 43 H 3.312478 6.035286 7.669803 9.776344 9.020965 41 42 43 41 H 0.000000 42 H 6.530401 0.000000 43 H 6.653074 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595582554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000057 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2197 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2187 1853. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 -0.000000099 -0.000000181 2 9 -0.000000662 0.000000800 0.000000305 3 9 0.000000156 0.000000100 0.000000167 4 8 -0.000000497 0.000000067 -0.000000190 5 1 -0.000000408 0.000000232 -0.000000091 6 7 -0.000000795 0.000000033 -0.000000445 7 7 -0.000000433 -0.000000053 -0.000000323 8 7 -0.000000489 -0.000000057 -0.000000254 9 7 0.000000251 -0.000000159 0.000000041 10 7 0.000001271 -0.000000457 0.000000419 11 6 -0.000000676 0.000000124 -0.000000462 12 6 -0.000000684 -0.000000050 -0.000000504 13 6 -0.000000246 -0.000000153 -0.000000252 14 6 -0.000000194 0.000000050 -0.000000093 15 6 -0.000000248 0.000000311 0.000000105 16 6 -0.000000507 0.000000472 0.000000043 17 6 -0.000000508 0.000000518 0.000000195 18 6 -0.000000279 0.000000644 0.000000362 19 6 -0.000000021 0.000000426 0.000000416 20 6 -0.000000254 0.000000254 0.000000080 21 6 -0.000000041 -0.000000044 -0.000000019 22 6 0.000000018 0.000000027 -0.000000069 23 6 0.000000018 -0.000000123 -0.000000096 24 6 0.000000197 -0.000000175 -0.000000012 25 6 0.000000463 -0.000000247 0.000000118 26 6 0.000000484 -0.000000304 -0.000000014 27 6 0.000000695 -0.000000379 0.000000140 28 6 0.000000885 -0.000000352 0.000000237 29 6 0.000000861 -0.000000258 0.000000264 30 6 0.000000667 -0.000000248 0.000000215 31 6 0.000001104 -0.000000422 0.000000330 32 1 -0.000000721 0.000000105 -0.000000375 33 1 -0.000000738 -0.000000032 -0.000000518 34 1 -0.000000606 0.000000453 0.000000039 35 1 -0.000000339 0.000000754 0.000000487 36 1 0.000000145 -0.000000018 0.000000043 37 1 -0.000000018 -0.000000177 -0.000000184 38 1 0.000000329 -0.000000284 -0.000000066 39 1 0.000000693 -0.000000400 0.000000072 40 1 0.000001027 -0.000000300 0.000000400 41 1 0.000000647 -0.000000184 0.000000255 42 1 -0.000000088 -0.000000165 -0.000000203 43 1 -0.000000259 -0.000000231 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000400 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 0.000000023 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= -1.82D-12 DEPred=-6.30D-12 R= 2.89D-01 Trust test= 2.89D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00071 0.00336 0.00406 0.00524 0.00838 Eigenvalues --- 0.01230 0.01467 0.01485 0.01621 0.01736 Eigenvalues --- 0.01758 0.01787 0.01951 0.02013 0.02018 Eigenvalues --- 0.02019 0.02064 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02139 0.02160 0.02167 0.02237 Eigenvalues --- 0.02266 0.02323 0.02393 0.02429 0.02452 Eigenvalues --- 0.02510 0.03736 0.04634 0.04808 0.05478 Eigenvalues --- 0.05763 0.06339 0.06442 0.07220 0.07599 Eigenvalues --- 0.07819 0.08160 0.09478 0.12409 0.12930 Eigenvalues --- 0.15007 0.15383 0.15794 0.15934 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16104 Eigenvalues --- 0.16242 0.17303 0.19095 0.19787 0.22044 Eigenvalues --- 0.22632 0.22781 0.23075 0.23283 0.23767 Eigenvalues --- 0.24000 0.24082 0.24404 0.24602 0.24917 Eigenvalues --- 0.25087 0.25090 0.25355 0.25748 0.25910 Eigenvalues --- 0.26555 0.28055 0.31116 0.33022 0.33531 Eigenvalues --- 0.34428 0.34624 0.35025 0.35101 0.35290 Eigenvalues --- 0.35385 0.35404 0.35478 0.35574 0.35717 Eigenvalues --- 0.35909 0.35981 0.36238 0.36598 0.38760 Eigenvalues --- 0.39085 0.39932 0.40379 0.41355 0.41958 Eigenvalues --- 0.42439 0.42705 0.44137 0.44775 0.44958 Eigenvalues --- 0.45418 0.45914 0.46108 0.46114 0.48066 Eigenvalues --- 0.48258 0.49601 0.50483 0.50633 0.50981 Eigenvalues --- 0.52369 0.53061 0.53551 0.54668 0.55422 Eigenvalues --- 0.58673 0.64617 1.25618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.37298270D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06943784D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93474 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79297 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00001 -0.00001 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D79 -3.09284 0.00000 0.00000 0.00008 0.00008 -3.09277 D80 0.04888 0.00000 0.00000 0.00007 0.00007 0.04895 D81 0.05836 0.00000 0.00000 0.00008 0.00008 0.05843 D82 -3.08311 0.00000 0.00000 0.00008 0.00008 -3.08303 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.563477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177806 5.329230 7.730222 2 9 0 -0.352464 7.442815 1.382440 3 9 0 2.911038 10.177850 4.807656 4 8 0 2.682616 5.922035 5.015281 5 1 0 1.733403 5.730356 4.977666 6 7 0 5.247891 6.055595 1.650996 7 7 0 4.962074 8.134388 2.519950 8 7 0 4.760491 7.181945 3.475035 9 7 0 1.860815 7.715372 8.756004 10 7 0 -0.062190 9.163206 15.993533 11 6 0 5.250030 7.406113 1.452436 12 6 0 4.932700 5.954846 2.932714 13 6 0 4.388211 7.547639 4.827114 14 6 0 2.872748 7.325374 5.117548 15 6 0 1.983342 8.111518 4.084753 16 6 0 1.174384 7.414408 3.177089 17 6 0 0.427006 8.132340 2.250366 18 6 0 0.410638 9.531601 2.233918 19 6 0 1.240650 10.206267 3.112162 20 6 0 2.017321 9.506978 3.996673 21 6 0 2.518045 7.838148 6.464915 22 6 0 2.178744 7.114527 7.595240 23 6 0 1.753529 5.487970 9.367562 24 6 0 1.629716 6.834937 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077194 6.424797 12.166364 27 6 0 0.735018 6.895692 13.427250 28 6 0 0.578269 8.275883 13.638744 29 6 0 0.769137 9.174211 12.574575 30 6 0 1.110759 8.693115 11.318203 31 6 0 0.224925 8.765764 14.938115 32 1 0 5.475535 7.864032 0.499101 33 1 0 4.818607 5.044435 3.501860 34 1 0 1.149737 6.332865 3.137398 35 1 0 -0.289832 10.037304 1.571061 36 1 0 2.519133 8.914713 6.591568 37 1 0 1.607326 4.609554 9.979810 38 1 0 1.197326 5.356378 12.027567 39 1 0 0.589961 6.202774 14.248220 40 1 0 0.648576 10.239210 12.738128 41 1 0 1.258480 9.380714 10.494305 42 1 0 4.640095 8.596524 4.962896 43 1 0 4.957682 6.938570 5.532863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152890 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816906 4.495444 4.603904 0.969103 0.000000 6 N 6.849088 5.775853 5.693714 4.232834 4.850169 7 N 6.539724 5.478733 3.689998 4.039444 4.716360 8 N 5.311255 5.530761 3.764546 2.877029 3.678080 9 N 2.616560 7.703398 4.770348 4.228998 4.269937 10 N 9.380793 14.714892 11.618668 11.771201 11.677241 11 C 7.291268 5.603052 4.940740 4.635511 5.253768 12 C 5.567488 5.705293 5.043440 3.066112 3.803647 13 C 4.270277 5.860952 3.016692 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590031 3.633958 2.377591 2.479657 2.555327 16 C 5.107430 2.356445 3.648470 2.807292 2.527966 17 C 6.399339 1.355107 4.110263 4.197377 3.861912 18 C 7.140880 2.381253 3.646062 5.091839 4.871071 19 C 6.781610 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850442 2.893987 2.408321 2.696361 22 C 1.790393 6.716671 4.206047 2.886540 2.994320 23 C 1.698850 8.486389 6.642857 4.471461 4.396628 24 C 2.575517 8.617280 6.099991 4.932266 4.896270 25 C 4.011059 9.847851 7.101516 6.395432 6.336180 26 C 4.700104 10.925809 8.461618 7.346302 7.251913 27 C 6.082070 12.106173 9.476552 8.689211 8.587797 28 C 6.793520 12.319791 9.329920 9.183300 9.101006 29 C 6.343184 11.380668 8.119116 8.448726 8.396605 30 C 5.032686 10.120457 6.916116 7.062326 7.026239 31 C 8.220537 13.632310 10.575225 10.610828 10.521394 32 H 8.342023 5.909593 5.522142 5.653992 6.213990 33 H 4.993394 6.081460 5.629909 2.760994 3.488119 34 H 4.812301 2.562904 4.547071 2.458646 2.022442 35 H 8.135752 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429821 9.261907 7.710821 5.246466 5.127722 38 H 4.407863 10.957819 8.849323 7.190147 7.080137 39 H 6.765252 12.959713 10.502994 9.471283 9.352744 40 H 7.178132 11.737697 8.247113 9.078418 9.040541 41 H 4.989974 9.453923 5.975311 6.634028 6.632041 42 H 4.939248 6.251108 2.348261 3.314719 4.082156 43 H 3.891795 6.758544 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606492 14.416628 13.560843 7.627320 0.000000 11 C 1.365038 1.323967 2.093037 8.057575 15.580455 12 C 1.323743 2.218476 1.352605 6.815177 14.346690 13 C 3.612889 2.448795 1.449290 4.674617 12.128687 14 C 4.389832 3.430350 2.506391 3.796639 11.413963 15 C 4.561499 3.364814 2.991390 4.689620 12.128862 16 C 4.557279 3.911112 3.605964 5.629038 12.994178 17 C 5.283280 4.543073 4.602407 6.674803 13.790455 18 C 5.985101 4.769653 5.097301 6.923822 13.772665 19 C 5.951560 4.300279 4.654834 6.200171 12.989038 20 C 5.277389 3.568794 3.633575 5.087787 12.180608 21 C 5.814067 4.650139 3.794542 2.386653 9.960319 22 C 6.773111 5.877552 4.862721 1.345164 8.930297 23 C 8.489885 8.011746 6.828854 2.312322 7.791514 24 C 8.901526 8.063341 7.018158 1.345298 6.878061 25 C 10.325222 9.372763 8.383126 2.446082 5.402306 26 C 11.318304 10.538895 9.469908 3.729638 4.841931 27 C 12.639302 11.763145 10.739319 4.874406 3.516101 28 C 13.055311 11.952629 11.044848 5.079394 2.596645 29 C 12.211043 10.943374 10.134183 4.231011 3.518594 30 C 10.840999 9.620502 8.781769 2.843137 4.843089 31 C 14.461076 13.306015 12.429081 6.480583 1.163746 32 H 2.156184 2.102514 3.135716 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594579 14.029553 34 H 4.368196 4.261530 3.724578 5.829725 13.219676 35 H 6.821054 5.666039 6.106059 7.851118 14.450729 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204015 8.906643 7.672792 3.347844 7.725794 38 H 11.161058 10.596483 9.443233 4.087566 5.639787 39 H 13.431606 12.664866 11.593689 5.836734 3.497938 40 H 12.711445 11.289274 10.585821 4.867915 3.501520 41 H 10.255532 8.880331 8.146706 2.481504 5.659770 42 H 4.218343 2.507035 2.056517 4.784192 12.004482 43 H 3.991586 3.241550 2.081531 4.536809 11.814133 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831075 2.579234 1.573445 0.000000 16 C 4.425539 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164367 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502860 1.484638 2.454753 22 C 6.873999 5.537895 3.568172 2.581677 3.654544 23 C 8.863070 7.192522 5.639101 4.763541 5.902871 24 C 9.067847 7.623197 5.684933 4.818056 5.814729 25 C 10.432737 9.049762 7.005340 6.189095 7.091692 26 C 11.539662 10.017290 8.129466 7.329452 8.305334 27 C 12.807890 11.342003 9.366601 8.591023 9.503621 28 C 13.080059 11.788442 9.627607 8.875747 9.658157 29 C 12.120501 10.984764 8.704400 7.965590 8.641798 30 C 10.776052 9.613625 7.361253 6.589647 7.309067 31 C 14.455582 13.198260 11.002232 10.272741 11.014333 32 H 1.081384 3.140403 4.473709 5.328668 5.011343 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911296 2.196310 2.686320 37 H 9.685357 7.907559 6.551026 5.711266 6.867083 38 H 11.509093 9.850256 8.174956 7.377829 8.443750 39 H 13.671004 12.122770 10.246590 9.478424 10.434600 40 H 12.512660 11.526302 9.154975 8.456395 9.010525 41 H 10.079033 9.078223 6.728479 5.978277 6.574088 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713960 5.020985 4.298917 3.021248 22 C 4.540785 5.715961 6.141028 5.526018 4.324299 23 C 6.509111 7.707583 8.309223 7.852096 6.713305 24 C 6.610705 7.702149 8.074549 7.452036 6.352287 25 C 7.919217 8.922294 9.174662 8.490784 7.467103 26 C 9.044106 10.082929 10.428328 9.813502 8.782228 27 C 10.272679 11.249307 11.504083 10.845120 9.869088 28 C 10.513977 11.390287 11.474972 10.722596 9.826291 29 C 9.569424 10.382284 10.353039 9.530200 8.674623 30 C 8.241170 9.110854 9.149725 8.345395 7.422198 31 C 11.876420 12.705157 12.728614 11.956584 11.112030 32 H 5.086618 5.350379 5.607456 5.499855 5.185704 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.371001 8.575982 9.255131 8.866918 7.742789 38 H 9.086638 10.192793 10.675530 10.149274 9.077176 39 H 11.152559 12.153118 12.468228 11.851715 10.865051 40 H 9.983458 10.699586 10.530705 9.644213 8.878212 41 H 7.577274 8.379279 8.305154 7.428182 6.543011 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187281 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812240 2.442871 0.000000 24 C 3.544704 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048151 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493973 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182462 3.806719 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906997 10.068037 11.413888 33 H 4.677298 5.292440 6.633090 7.236819 8.683977 34 H 3.900066 4.641359 6.316119 6.645588 8.018848 35 H 6.055598 7.136332 9.255117 8.987716 10.027579 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237682 2.944950 38 H 6.232702 4.868243 2.720718 2.752448 2.169527 39 H 8.183629 6.900556 5.068103 4.663199 3.411362 40 H 6.972317 6.209215 5.929243 4.636920 3.411843 41 H 4.494663 3.793029 4.082656 2.679157 2.152291 42 H 2.708190 3.896640 6.115264 5.920243 7.114519 43 H 2.762207 3.465091 5.203437 5.370435 6.685013 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551567 13.803885 14.028651 13.026274 11.695795 33 H 9.538198 10.891108 11.453346 10.759527 9.389155 34 H 9.029726 10.313575 10.694866 9.862982 8.514568 35 H 11.277385 12.308098 12.226413 11.087996 9.938575 36 H 6.273534 7.347521 7.337421 6.239086 4.936973 37 H 2.890877 4.227552 5.280978 5.317091 4.325893 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324700 9.475640 9.584966 8.558954 7.270177 43 H 7.702304 8.952881 9.309832 8.492803 7.165710 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873932 4.171120 0.000000 34 H 12.084337 5.293167 3.905572 0.000000 35 H 13.437258 6.253932 7.399519 4.271843 0.000000 36 H 8.657391 6.852912 5.460122 4.524652 5.861398 37 H 6.615882 10.744231 7.243293 7.070911 10.186596 38 H 4.587020 12.549779 9.268154 8.943764 11.552542 39 H 2.679201 14.685602 11.606355 11.125675 13.273583 40 H 2.681504 13.369173 11.387866 10.377124 11.208244 41 H 4.603678 10.953902 8.965049 7.964000 9.080344 42 H 10.909966 4.599997 3.844975 4.543038 6.155044 43 H 10.686271 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630159 2.217918 0.000000 39 H 8.348691 4.668266 2.452871 0.000000 40 H 6.559990 6.341967 4.964682 4.310061 0.000000 41 H 4.127682 4.811483 4.306961 4.963678 2.478657 42 H 2.693009 7.089644 8.500635 10.409173 8.892967 43 H 3.312479 6.035274 7.669732 9.776289 9.021001 41 42 43 41 H 0.000000 42 H 6.530449 0.000000 43 H 6.653124 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098775 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593172873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000069 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2309. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2309. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3017 859. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000186 -0.000000065 -0.000000202 2 9 -0.000000681 0.000000779 0.000000273 3 9 0.000000034 0.000000048 0.000000108 4 8 -0.000000450 0.000000108 -0.000000220 5 1 -0.000000462 0.000000214 -0.000000105 6 7 -0.000000834 0.000000027 -0.000000483 7 7 -0.000000470 0.000000053 -0.000000276 8 7 -0.000000441 -0.000000048 -0.000000380 9 7 0.000000220 -0.000000104 0.000000038 10 7 0.000001275 -0.000000458 0.000000417 11 6 -0.000000665 0.000000015 -0.000000337 12 6 -0.000000683 -0.000000035 -0.000000477 13 6 -0.000000254 -0.000000100 -0.000000283 14 6 -0.000000228 0.000000024 -0.000000102 15 6 -0.000000288 0.000000301 0.000000049 16 6 -0.000000441 0.000000420 0.000000140 17 6 -0.000000482 0.000000587 0.000000254 18 6 -0.000000323 0.000000640 0.000000375 19 6 -0.000000096 0.000000456 0.000000341 20 6 -0.000000019 0.000000253 0.000000194 21 6 -0.000000032 0.000000050 -0.000000010 22 6 0.000000012 -0.000000091 -0.000000039 23 6 0.000000010 -0.000000151 -0.000000127 24 6 0.000000285 -0.000000173 0.000000004 25 6 0.000000446 -0.000000230 0.000000070 26 6 0.000000467 -0.000000294 0.000000059 27 6 0.000000663 -0.000000329 0.000000116 28 6 0.000000880 -0.000000333 0.000000275 29 6 0.000000886 -0.000000319 0.000000334 30 6 0.000000658 -0.000000214 0.000000236 31 6 0.000001128 -0.000000458 0.000000226 32 1 -0.000000726 0.000000106 -0.000000360 33 1 -0.000000729 -0.000000064 -0.000000534 34 1 -0.000000607 0.000000438 0.000000015 35 1 -0.000000313 0.000000767 0.000000488 36 1 0.000000134 -0.000000034 0.000000073 37 1 -0.000000025 -0.000000184 -0.000000189 38 1 0.000000302 -0.000000300 -0.000000068 39 1 0.000000688 -0.000000404 0.000000059 40 1 0.000001041 -0.000000297 0.000000394 41 1 0.000000665 -0.000000182 0.000000256 42 1 -0.000000104 -0.000000168 -0.000000211 43 1 -0.000000251 -0.000000252 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 1.27D-11 DEPred=-9.56D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00072 0.00335 0.00406 0.00513 0.00847 Eigenvalues --- 0.01234 0.01468 0.01485 0.01620 0.01736 Eigenvalues --- 0.01759 0.01787 0.01950 0.02013 0.02018 Eigenvalues --- 0.02022 0.02069 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02136 0.02160 0.02168 0.02236 Eigenvalues --- 0.02257 0.02322 0.02392 0.02429 0.02453 Eigenvalues --- 0.02510 0.03730 0.04632 0.04808 0.05477 Eigenvalues --- 0.05764 0.06358 0.06472 0.07223 0.07606 Eigenvalues --- 0.07816 0.08160 0.09483 0.12411 0.12923 Eigenvalues --- 0.14983 0.15418 0.15794 0.15933 0.15985 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16105 Eigenvalues --- 0.16246 0.17286 0.19084 0.19835 0.22045 Eigenvalues --- 0.22650 0.22776 0.23076 0.23269 0.23767 Eigenvalues --- 0.23994 0.24084 0.24401 0.24590 0.24915 Eigenvalues --- 0.25087 0.25094 0.25358 0.25740 0.25888 Eigenvalues --- 0.26565 0.28066 0.31135 0.33019 0.33521 Eigenvalues --- 0.34429 0.34627 0.35025 0.35107 0.35291 Eigenvalues --- 0.35385 0.35404 0.35478 0.35573 0.35716 Eigenvalues --- 0.35908 0.35978 0.36259 0.36595 0.38787 Eigenvalues --- 0.39101 0.39931 0.40403 0.41355 0.41959 Eigenvalues --- 0.42425 0.42697 0.44141 0.44740 0.44958 Eigenvalues --- 0.45406 0.45912 0.46109 0.46113 0.48096 Eigenvalues --- 0.48233 0.49594 0.50476 0.50646 0.50985 Eigenvalues --- 0.52370 0.53054 0.53551 0.54672 0.55439 Eigenvalues --- 0.58690 0.64645 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.19192899D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.15347617D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 0.00000 0.00000 -3.12048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 -0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D18 3.11961 -0.00000 0.00000 -0.00000 -0.00000 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 0.00000 0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 0.00000 0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 0.00000 0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 0.00000 0.00000 -1.31911 D24 2.84816 0.00000 0.00000 0.00000 0.00000 2.84816 D25 0.77350 -0.00000 0.00000 0.00000 0.00000 0.77350 D26 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12301 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09277 -0.00000 0.00000 -0.00006 -0.00006 -3.09282 D80 0.04895 -0.00000 0.00000 -0.00005 -0.00005 0.04890 D81 0.05843 -0.00000 0.00000 -0.00006 -0.00006 0.05838 D82 -3.08303 -0.00000 0.00000 -0.00006 -0.00006 -3.08309 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.106180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177826 5.329229 7.730225 2 9 0 -0.352472 7.442788 1.382455 3 9 0 2.911024 10.177851 4.807654 4 8 0 2.682634 5.922035 5.015284 5 1 0 1.733423 5.730348 4.977671 6 7 0 5.247893 6.055611 1.650988 7 7 0 4.962066 8.134402 2.519943 8 7 0 4.760493 7.181959 3.475029 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163212 15.993527 11 6 0 5.250023 7.406129 1.452429 12 6 0 4.932708 5.954861 2.932708 13 6 0 4.388216 7.547651 4.827109 14 6 0 2.872756 7.325375 5.117549 15 6 0 1.983341 8.111511 4.084757 16 6 0 1.174383 7.414394 3.177097 17 6 0 0.426997 8.132319 2.250377 18 6 0 0.410618 9.531580 2.233927 19 6 0 1.240629 10.206254 3.112166 20 6 0 2.017309 9.506971 3.996675 21 6 0 2.518054 7.838147 6.464917 22 6 0 2.178756 7.114526 7.595242 23 6 0 1.753544 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095110 26 6 0 1.077130 6.424794 12.166350 27 6 0 0.734952 6.895690 13.427234 28 6 0 0.578264 8.275886 13.638741 29 6 0 0.769196 9.174217 12.574585 30 6 0 1.110821 8.693120 11.318215 31 6 0 0.224917 8.765769 14.938110 32 1 0 5.475521 7.864050 0.499092 33 1 0 4.818624 5.044449 3.501854 34 1 0 1.149745 6.332850 3.137407 35 1 0 -0.289859 10.037277 1.571073 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607348 4.609552 9.979813 38 1 0 1.197210 5.356370 12.027543 39 1 0 0.589843 6.202770 14.248193 40 1 0 0.648682 10.239220 12.738148 41 1 0 1.258590 9.380721 10.494328 42 1 0 4.640093 8.596538 4.962890 43 1 0 4.957694 6.938587 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495441 4.603904 0.969103 0.000000 6 N 6.849092 5.775851 5.693712 4.232834 4.850166 7 N 6.539728 5.478734 3.689997 4.039444 4.716359 8 N 5.311260 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269936 10 N 9.380794 14.714876 11.618663 11.771201 11.677239 11 C 7.291272 5.603052 4.940738 4.635511 5.253766 12 C 5.567492 5.705291 5.043439 3.066111 3.803644 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527964 17 C 6.399333 1.355107 4.110263 4.197376 3.861910 18 C 7.140874 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994320 23 C 1.698850 8.486377 6.642857 4.471462 4.396626 24 C 2.575517 8.617268 6.099991 4.932266 4.896268 25 C 4.011059 9.847837 7.101514 6.395432 6.336178 26 C 4.700105 10.925771 8.461620 7.346302 7.251901 27 C 6.082072 12.106136 9.476552 8.689211 8.587787 28 C 6.793522 12.319776 9.329916 9.183300 9.101004 29 C 6.343185 11.380676 8.119109 8.448726 8.396611 30 C 5.032686 10.120469 6.916109 7.062326 7.026247 31 C 8.220538 13.632294 10.575220 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213988 33 H 4.993399 6.081457 5.629908 2.760992 3.488117 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127608 2.220686 3.386374 3.655433 37 H 2.429820 9.261895 7.710821 5.246466 5.127719 38 H 4.407865 10.957762 8.849329 7.190148 7.080118 39 H 6.765254 12.959661 10.502996 9.471282 9.352728 40 H 7.178132 11.737722 8.247103 9.078418 9.040553 41 H 4.989974 9.453959 5.975301 6.634029 6.632058 42 H 4.939253 6.251109 2.348260 3.314719 4.082156 43 H 3.891803 6.758544 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977233 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689616 12.128855 16 C 4.557277 3.911113 3.605964 5.629032 12.994168 17 C 5.283277 4.543074 4.602407 6.674796 13.790441 18 C 5.985099 4.769653 5.097300 6.923815 13.772649 19 C 5.951558 4.300278 4.654834 6.200166 12.989025 20 C 5.277386 3.568792 3.633574 5.087784 12.180599 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489890 8.011751 6.828860 2.312322 7.791516 24 C 8.901530 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372767 8.383131 2.446082 5.402306 26 C 11.318320 10.538911 9.469927 3.729639 4.841931 27 C 12.639317 11.763159 10.739336 4.874407 3.516101 28 C 13.055315 11.952632 11.044852 5.079394 2.596645 29 C 12.211036 10.943364 10.134174 4.231009 3.518594 30 C 10.840991 9.620491 8.781759 2.843135 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368194 4.261531 3.724578 5.829720 13.219667 35 H 6.821051 5.666039 6.106058 7.851110 14.450710 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204020 8.906648 7.672798 3.347844 7.725799 38 H 11.161086 10.596512 9.443265 4.087569 5.639787 39 H 13.431628 12.664888 11.593714 5.836735 3.497938 40 H 12.711429 11.289254 10.585803 4.867912 3.501520 41 H 10.255513 8.880308 8.146683 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942231 5.050578 4.761580 3.854034 2.405741 18 C 5.343044 5.807798 5.146052 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537897 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639107 4.763542 5.902867 24 C 9.067851 7.623202 5.684938 4.818056 5.814725 25 C 10.432741 9.049767 7.005346 6.189095 7.091687 26 C 11.539677 10.017308 8.129486 7.329455 8.305322 27 C 12.807903 11.342020 9.366619 8.591024 9.503609 28 C 13.080061 11.788447 9.627612 8.875746 9.658150 29 C 12.120492 10.984758 8.704390 7.965587 8.641799 30 C 10.776042 9.613617 7.361242 6.589643 7.309068 31 C 14.455584 13.198264 11.002236 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807308 3.849484 2.806214 2.180823 35 H 6.134110 6.767228 6.219678 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686321 37 H 9.685361 7.907565 6.551031 5.711266 6.867079 38 H 11.509120 9.850288 8.174991 7.377834 8.443734 39 H 13.671025 12.122794 10.246617 9.478427 10.434585 40 H 12.512642 11.526286 9.154955 8.456390 9.010530 41 H 10.079012 9.078203 6.728453 5.978271 6.574098 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715956 6.141023 5.526015 4.324297 23 C 6.509104 7.707573 8.309214 7.852089 6.713301 24 C 6.610698 7.702139 8.074540 7.452029 6.352283 25 C 7.919209 8.922282 9.174651 8.490775 7.467098 26 C 9.044083 10.082898 10.428297 9.813481 8.782217 27 C 10.272656 11.249277 11.504053 10.845099 9.869077 28 C 10.513968 11.390274 11.474958 10.722584 9.826284 29 C 9.569428 10.382290 10.353043 9.530201 8.674621 30 C 8.241176 9.110862 9.149732 8.345398 7.422198 31 C 11.876410 12.705143 12.728598 11.956572 11.112022 32 H 5.086618 5.350379 5.607454 5.499853 5.185702 33 H 4.359196 5.512488 6.416580 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370993 8.575973 9.255122 8.866912 7.742785 38 H 9.086604 10.192747 10.675486 10.149246 9.077163 39 H 11.152528 12.153077 12.468187 11.851687 10.865037 40 H 9.983472 10.699604 10.530721 9.644222 8.878214 41 H 7.577295 8.379307 8.305181 7.428199 6.543018 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677298 5.292442 6.633098 7.236825 8.683984 34 H 3.900066 4.641355 6.316111 6.645581 8.018840 35 H 6.055597 7.136327 9.255106 8.987705 10.027565 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114524 43 H 2.762208 3.465096 5.203447 5.370444 6.685023 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551581 13.803897 14.028652 13.026264 11.695785 33 H 9.538218 10.891127 11.453353 10.759521 9.389148 34 H 9.029703 10.313554 10.694858 9.862987 8.514576 35 H 11.277349 12.308061 12.226396 11.088001 9.938584 36 H 6.273536 7.347523 7.337419 6.239080 4.936967 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324723 9.475661 9.584971 8.558941 7.270162 43 H 7.702337 8.952910 9.309841 8.492791 7.165696 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293167 3.905569 0.000000 35 H 13.437240 6.253931 7.399516 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615886 10.744235 7.243299 7.070904 10.186585 38 H 4.587020 12.549803 9.268187 8.943728 11.552490 39 H 2.679201 14.685621 11.606381 11.125645 13.273534 40 H 2.681504 13.369155 11.387852 10.377139 11.208266 41 H 4.603677 10.953882 8.965031 7.964022 9.080377 42 H 10.909969 4.599996 3.844975 4.543038 6.155045 43 H 10.686279 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630166 2.217915 0.000000 39 H 8.348694 4.668268 2.452870 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127671 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500674 10.409203 8.892942 43 H 3.312478 6.035284 7.669785 9.776330 9.020975 41 42 43 41 H 0.000000 42 H 6.530414 0.000000 43 H 6.653089 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595324437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.55D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2498 1718. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000202 -0.000000085 -0.000000177 2 9 -0.000000664 0.000000798 0.000000303 3 9 0.000000176 0.000000125 0.000000184 4 8 -0.000000470 0.000000083 -0.000000185 5 1 -0.000000440 0.000000220 -0.000000096 6 7 -0.000000797 0.000000047 -0.000000486 7 7 -0.000000435 -0.000000072 -0.000000307 8 7 -0.000000481 -0.000000039 -0.000000266 9 7 0.000000259 -0.000000126 0.000000013 10 7 0.000001274 -0.000000460 0.000000415 11 6 -0.000000674 0.000000104 -0.000000445 12 6 -0.000000685 -0.000000021 -0.000000483 13 6 -0.000000258 -0.000000151 -0.000000261 14 6 -0.000000219 0.000000101 -0.000000114 15 6 -0.000000258 0.000000219 0.000000089 16 6 -0.000000476 0.000000483 0.000000079 17 6 -0.000000482 0.000000613 0.000000222 18 6 -0.000000275 0.000000620 0.000000377 19 6 -0.000000111 0.000000419 0.000000316 20 6 -0.000000237 0.000000223 0.000000109 21 6 -0.000000028 -0.000000058 -0.000000035 22 6 0.000000018 0.000000002 -0.000000049 23 6 0.000000025 -0.000000158 -0.000000121 24 6 0.000000191 -0.000000172 0.000000002 25 6 0.000000467 -0.000000235 0.000000109 26 6 0.000000473 -0.000000316 0.000000023 27 6 0.000000684 -0.000000318 0.000000147 28 6 0.000000876 -0.000000352 0.000000277 29 6 0.000000855 -0.000000294 0.000000316 30 6 0.000000670 -0.000000221 0.000000211 31 6 0.000001121 -0.000000445 0.000000261 32 1 -0.000000721 0.000000102 -0.000000375 33 1 -0.000000739 -0.000000052 -0.000000512 34 1 -0.000000611 0.000000460 0.000000029 35 1 -0.000000315 0.000000745 0.000000507 36 1 0.000000141 -0.000000014 0.000000053 37 1 -0.000000019 -0.000000190 -0.000000173 38 1 0.000000328 -0.000000300 -0.000000075 39 1 0.000000694 -0.000000403 0.000000060 40 1 0.000001032 -0.000000297 0.000000393 41 1 0.000000651 -0.000000183 0.000000249 42 1 -0.000000087 -0.000000164 -0.000000204 43 1 -0.000000251 -0.000000238 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000400 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 0.000000018 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -5.14D-11 DEPred=-5.11D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00071 0.00336 0.00406 0.00523 0.00840 Eigenvalues --- 0.01231 0.01467 0.01485 0.01621 0.01736 Eigenvalues --- 0.01758 0.01787 0.01951 0.02013 0.02018 Eigenvalues --- 0.02020 0.02066 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02237 Eigenvalues --- 0.02265 0.02323 0.02393 0.02429 0.02453 Eigenvalues --- 0.02510 0.03739 0.04635 0.04807 0.05478 Eigenvalues --- 0.05762 0.06344 0.06448 0.07220 0.07601 Eigenvalues --- 0.07821 0.08159 0.09479 0.12413 0.12930 Eigenvalues --- 0.14998 0.15394 0.15794 0.15932 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16105 Eigenvalues --- 0.16244 0.17304 0.19097 0.19799 0.22044 Eigenvalues --- 0.22639 0.22780 0.23074 0.23269 0.23768 Eigenvalues --- 0.24000 0.24085 0.24407 0.24598 0.24917 Eigenvalues --- 0.25087 0.25092 0.25358 0.25748 0.25909 Eigenvalues --- 0.26561 0.28063 0.31117 0.33030 0.33533 Eigenvalues --- 0.34428 0.34624 0.35025 0.35111 0.35291 Eigenvalues --- 0.35385 0.35405 0.35480 0.35573 0.35722 Eigenvalues --- 0.35908 0.35980 0.36243 0.36594 0.38775 Eigenvalues --- 0.39089 0.39941 0.40436 0.41350 0.41960 Eigenvalues --- 0.42445 0.42690 0.44140 0.44748 0.44959 Eigenvalues --- 0.45408 0.45909 0.46107 0.46109 0.48076 Eigenvalues --- 0.48250 0.49598 0.50485 0.50641 0.50985 Eigenvalues --- 0.52368 0.53061 0.53567 0.54681 0.55455 Eigenvalues --- 0.58681 0.64638 1.25635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.24053983D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.09396858D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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-3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09282 0.00000 0.00000 0.00005 0.00005 -3.09277 D80 0.04890 0.00000 0.00000 0.00005 0.00005 0.04894 D81 0.05838 0.00000 0.00000 0.00005 0.00005 0.05843 D82 -3.08309 0.00000 0.00000 0.00005 0.00005 -3.08304 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.915912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177809 5.329229 7.730222 2 9 0 -0.352466 7.442812 1.382443 3 9 0 2.911037 10.177850 4.807656 4 8 0 2.682618 5.922035 5.015281 5 1 0 1.733406 5.730354 4.977667 6 7 0 5.247891 6.055597 1.650995 7 7 0 4.962072 8.134389 2.519949 8 7 0 4.760491 7.181947 3.475034 9 7 0 1.860816 7.715371 8.756004 10 7 0 -0.062192 9.163207 15.993532 11 6 0 5.250029 7.406115 1.452435 12 6 0 4.932702 5.954848 2.932713 13 6 0 4.388212 7.547640 4.827113 14 6 0 2.872749 7.325374 5.117548 15 6 0 1.983342 8.111517 4.084754 16 6 0 1.174384 7.414406 3.177090 17 6 0 0.427005 8.132337 2.250368 18 6 0 0.410635 9.531599 2.233920 19 6 0 1.240647 10.206266 3.112163 20 6 0 2.017320 9.506977 3.996674 21 6 0 2.518047 7.838148 6.464916 22 6 0 2.178746 7.114527 7.595240 23 6 0 1.753531 5.487969 9.367562 24 6 0 1.629717 6.834937 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077185 6.424797 12.166362 27 6 0 0.735009 6.895692 13.427248 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769145 9.174212 12.574576 30 6 0 1.110767 8.693116 11.318204 31 6 0 0.224923 8.765765 14.938113 32 1 0 5.475533 7.864035 0.499100 33 1 0 4.818610 5.044437 3.501859 34 1 0 1.149738 6.332863 3.137399 35 1 0 -0.289836 10.037301 1.571064 36 1 0 2.519134 8.914713 6.591568 37 1 0 1.607329 4.609554 9.979810 38 1 0 1.197311 5.356377 12.027564 39 1 0 0.589946 6.202774 14.248217 40 1 0 0.648589 10.239211 12.738130 41 1 0 1.258494 9.380715 10.494307 42 1 0 4.640095 8.596526 4.962895 43 1 0 4.957684 6.938572 5.532862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152889 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849089 5.775854 5.693713 4.232834 4.850169 7 N 6.539725 5.478733 3.689998 4.039444 4.716360 8 N 5.311256 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703396 4.770348 4.228998 4.269936 10 N 9.380793 14.714889 11.618667 11.771201 11.677240 11 C 7.291269 5.603052 4.940740 4.635511 5.253767 12 C 5.567489 5.705293 5.043440 3.066112 3.803647 13 C 4.270278 5.860952 3.016692 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590031 3.633958 2.377591 2.479657 2.555327 16 C 5.107429 2.356445 3.648470 2.807292 2.527966 17 C 6.399338 1.355107 4.110263 4.197377 3.861912 18 C 7.140879 2.381253 3.646062 5.091839 4.871071 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206047 2.886540 2.994320 23 C 1.698850 8.486387 6.642857 4.471461 4.396628 24 C 2.575517 8.617278 6.099991 4.932266 4.896269 25 C 4.011059 9.847848 7.101515 6.395432 6.336179 26 C 4.700104 10.925804 8.461618 7.346302 7.251911 27 C 6.082071 12.106167 9.476552 8.689211 8.587796 28 C 6.793521 12.319788 9.329919 9.183300 9.101006 29 C 6.343184 11.380668 8.119115 8.448726 8.396605 30 C 5.032686 10.120458 6.916115 7.062326 7.026240 31 C 8.220537 13.632307 10.575224 10.610828 10.521394 32 H 8.342023 5.909593 5.522141 5.653992 6.213990 33 H 4.993395 6.081460 5.629909 2.760994 3.488119 34 H 4.812300 2.562904 4.547071 2.458646 2.022442 35 H 8.135751 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261905 7.710821 5.246466 5.127722 38 H 4.407864 10.957812 8.849324 7.190148 7.080135 39 H 6.765253 12.959706 10.502994 9.471283 9.352742 40 H 7.178132 11.737700 8.247112 9.078418 9.040542 41 H 4.989974 9.453927 5.975310 6.634028 6.632043 42 H 4.939249 6.251108 2.348261 3.314719 4.082156 43 H 3.891796 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606493 14.416628 13.560843 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346691 13 C 3.612889 2.448795 1.449290 4.674617 12.128688 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561499 3.364814 2.991390 4.689619 12.128861 16 C 4.557279 3.911112 3.605964 5.629037 12.994176 17 C 5.283280 4.543073 4.602407 6.674802 13.790452 18 C 5.985101 4.769653 5.097301 6.923821 13.772662 19 C 5.951560 4.300279 4.654834 6.200170 12.989035 20 C 5.277389 3.568793 3.633575 5.087787 12.180606 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862721 1.345164 8.930297 23 C 8.489886 8.011747 6.828855 2.312322 7.791515 24 C 8.901527 8.063342 7.018159 1.345298 6.878061 25 C 10.325223 9.372764 8.383127 2.446082 5.402306 26 C 11.318306 10.538897 9.469911 3.729638 4.841931 27 C 12.639304 11.763147 10.739321 4.874406 3.516101 28 C 13.055312 11.952630 11.044849 5.079394 2.596645 29 C 12.211042 10.943373 10.134182 4.231011 3.518594 30 C 10.840998 9.620501 8.781768 2.843137 4.843089 31 C 14.461077 13.306015 12.429081 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594579 14.029555 34 H 4.368196 4.261530 3.724578 5.829724 13.219674 35 H 6.821054 5.666039 6.106059 7.851117 14.450725 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204016 8.906644 7.672793 3.347844 7.725795 38 H 11.161062 10.596487 9.443238 4.087566 5.639787 39 H 13.431609 12.664869 11.593693 5.836734 3.497938 40 H 12.711443 11.289271 10.585819 4.867914 3.501520 41 H 10.255529 8.880328 8.146703 2.481504 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004482 43 H 3.991586 3.241550 2.081531 4.536811 11.814135 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831076 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164367 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568173 2.581677 3.654544 23 C 8.863071 7.192523 5.639102 4.763541 5.902871 24 C 9.067848 7.623198 5.684933 4.818056 5.814728 25 C 10.432738 9.049763 7.005341 6.189095 7.091691 26 C 11.539664 10.017293 8.129468 7.329452 8.305332 27 C 12.807892 11.342006 9.366603 8.591023 9.503619 28 C 13.080060 11.788443 9.627608 8.875747 9.658155 29 C 12.120499 10.984764 8.704399 7.965589 8.641798 30 C 10.776051 9.613624 7.361252 6.589646 7.309067 31 C 14.455582 13.198260 11.002233 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011343 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911295 2.196310 2.686320 37 H 9.685357 7.907560 6.551027 5.711266 6.867083 38 H 11.509097 9.850261 8.174961 7.377829 8.443748 39 H 13.671007 12.122773 10.246594 9.478425 10.434598 40 H 12.512657 11.526300 9.154972 8.456394 9.010525 41 H 10.079030 9.078220 6.728476 5.978276 6.574089 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713960 5.020985 4.298917 3.021248 22 C 4.540785 5.715960 6.141027 5.526017 4.324299 23 C 6.509110 7.707581 8.309221 7.852095 6.713304 24 C 6.610704 7.702147 8.074548 7.452035 6.352286 25 C 7.919216 8.922292 9.174660 8.490783 7.467102 26 C 9.044103 10.082925 10.428323 9.813499 8.782226 27 C 10.272675 11.249303 11.504079 10.845117 9.869087 28 C 10.513976 11.390284 11.474969 10.722594 9.826290 29 C 9.569424 10.382284 10.353039 9.530200 8.674623 30 C 8.241170 9.110854 9.149725 8.345394 7.422198 31 C 11.876418 12.705155 12.728611 11.956582 11.112029 32 H 5.086618 5.350379 5.607455 5.499855 5.185704 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.371000 8.575981 9.255130 8.866917 7.742789 38 H 9.086633 10.192786 10.675524 10.149270 9.077175 39 H 11.152554 12.153112 12.468222 11.851711 10.865049 40 H 9.983460 10.699587 10.530706 9.644214 8.878212 41 H 7.577276 8.379282 8.305157 7.428183 6.543012 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187281 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906998 10.068037 11.413889 33 H 4.677298 5.292441 6.633092 7.236820 8.683979 34 H 3.900066 4.641358 6.316118 6.645587 8.018847 35 H 6.055598 7.136331 9.255115 8.987714 10.027577 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858777 3.505364 1.080665 2.237683 2.944951 38 H 6.232703 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209215 5.929243 4.636920 3.411843 41 H 4.494662 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115265 5.920244 7.114519 43 H 2.762207 3.465092 5.203438 5.370436 6.685015 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551569 13.803886 14.028651 13.026273 11.695793 33 H 9.538201 10.891111 11.453348 10.759526 9.389154 34 H 9.029723 10.313572 10.694865 9.862982 8.514569 35 H 11.277380 12.308092 12.226410 11.087995 9.938575 36 H 6.273534 7.347521 7.337421 6.239085 4.936972 37 H 2.890877 4.227552 5.280978 5.317092 4.325893 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324703 9.475643 9.584967 8.558952 7.270175 43 H 7.702309 8.952885 9.309833 8.492802 7.165709 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873933 4.171120 0.000000 34 H 12.084335 5.293167 3.905572 0.000000 35 H 13.437254 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744232 7.243294 7.070910 10.186594 38 H 4.587020 12.549782 9.268159 8.943759 11.552535 39 H 2.679201 14.685604 11.606359 11.125671 13.273576 40 H 2.681504 13.369170 11.387865 10.377126 11.208246 41 H 4.603677 10.953900 8.965047 7.964002 9.080347 42 H 10.909966 4.599997 3.844975 4.543038 6.155044 43 H 10.686272 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630160 2.217917 0.000000 39 H 8.348691 4.668267 2.452871 0.000000 40 H 6.559989 6.341968 4.964682 4.310061 0.000000 41 H 4.127680 4.811484 4.306961 4.963678 2.478657 42 H 2.693009 7.089644 8.500640 10.409177 8.892964 43 H 3.312479 6.035276 7.669740 9.776295 9.020998 41 42 43 41 H 0.000000 42 H 6.530444 0.000000 43 H 6.653120 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593542812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000044 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2178 1876. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2569 808. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000188 -0.000000059 -0.000000198 2 9 -0.000000677 0.000000778 0.000000278 3 9 0.000000090 0.000000094 0.000000150 4 8 -0.000000437 0.000000109 -0.000000215 5 1 -0.000000475 0.000000211 -0.000000106 6 7 -0.000000831 0.000000045 -0.000000500 7 7 -0.000000469 0.000000029 -0.000000258 8 7 -0.000000445 -0.000000027 -0.000000389 9 7 0.000000220 -0.000000098 0.000000049 10 7 0.000001283 -0.000000470 0.000000385 11 6 -0.000000665 0.000000011 -0.000000347 12 6 -0.000000684 -0.000000032 -0.000000456 13 6 -0.000000253 -0.000000109 -0.000000296 14 6 -0.000000231 0.000000044 -0.000000118 15 6 -0.000000280 0.000000233 0.000000054 16 6 -0.000000452 0.000000426 0.000000124 17 6 -0.000000469 0.000000636 0.000000271 18 6 -0.000000314 0.000000624 0.000000377 19 6 -0.000000144 0.000000446 0.000000291 20 6 -0.000000065 0.000000237 0.000000172 21 6 -0.000000024 0.000000032 -0.000000026 22 6 0.000000007 -0.000000107 -0.000000019 23 6 0.000000013 -0.000000152 -0.000000127 24 6 0.000000279 -0.000000178 -0.000000000 25 6 0.000000447 -0.000000232 0.000000074 26 6 0.000000466 -0.000000300 0.000000042 27 6 0.000000671 -0.000000383 0.000000095 28 6 0.000000885 -0.000000353 0.000000254 29 6 0.000000897 -0.000000285 0.000000286 30 6 0.000000670 -0.000000224 0.000000209 31 6 0.000001094 -0.000000406 0.000000355 32 1 -0.000000726 0.000000106 -0.000000361 33 1 -0.000000730 -0.000000071 -0.000000531 34 1 -0.000000608 0.000000445 0.000000015 35 1 -0.000000302 0.000000760 0.000000501 36 1 0.000000133 -0.000000018 0.000000077 37 1 -0.000000026 -0.000000177 -0.000000190 38 1 0.000000302 -0.000000295 -0.000000070 39 1 0.000000683 -0.000000408 0.000000071 40 1 0.000001040 -0.000000280 0.000000402 41 1 0.000000665 -0.000000182 0.000000261 42 1 -0.000000105 -0.000000164 -0.000000209 43 1 -0.000000248 -0.000000254 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000400 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 0.000000016 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= 7.28D-11 DEPred=-3.92D-12 R=-1.86D+01 Trust test=-1.86D+01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00071 0.00341 0.00406 0.00510 0.00847 Eigenvalues --- 0.01233 0.01467 0.01485 0.01620 0.01736 Eigenvalues --- 0.01759 0.01787 0.01950 0.02013 0.02018 Eigenvalues --- 0.02023 0.02069 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02135 0.02160 0.02168 0.02236 Eigenvalues --- 0.02255 0.02322 0.02393 0.02430 0.02453 Eigenvalues --- 0.02510 0.03734 0.04635 0.04807 0.05477 Eigenvalues --- 0.05764 0.06360 0.06470 0.07225 0.07607 Eigenvalues --- 0.07823 0.08160 0.09484 0.12414 0.12922 Eigenvalues --- 0.14955 0.15419 0.15794 0.15931 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16035 0.16105 Eigenvalues --- 0.16247 0.17282 0.19090 0.19842 0.22044 Eigenvalues --- 0.22649 0.22777 0.23075 0.23248 0.23767 Eigenvalues --- 0.23995 0.24088 0.24402 0.24589 0.24915 Eigenvalues --- 0.25087 0.25095 0.25360 0.25739 0.25888 Eigenvalues --- 0.26569 0.28074 0.31132 0.33026 0.33528 Eigenvalues --- 0.34429 0.34629 0.35026 0.35111 0.35291 Eigenvalues --- 0.35385 0.35404 0.35480 0.35574 0.35721 Eigenvalues --- 0.35909 0.35977 0.36257 0.36600 0.38792 Eigenvalues --- 0.39095 0.39946 0.40412 0.41349 0.41961 Eigenvalues --- 0.42433 0.42640 0.44146 0.44749 0.44961 Eigenvalues --- 0.45399 0.45907 0.46109 0.46110 0.48095 Eigenvalues --- 0.48247 0.49610 0.50482 0.50634 0.50992 Eigenvalues --- 0.52372 0.53063 0.53547 0.54687 0.55460 Eigenvalues --- 0.58692 0.64656 1.25627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.87901473D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.05308618D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12301 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 -0.00000 0.00000 0.00001 0.00001 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.09277 -0.00000 0.00000 -0.00007 -0.00007 -3.09285 D80 0.04894 -0.00000 0.00000 -0.00007 -0.00007 0.04887 D81 0.05843 -0.00000 0.00000 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0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.921960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177834 5.329229 7.730227 2 9 0 -0.352474 7.442774 1.382458 3 9 0 2.911016 10.177851 4.807653 4 8 0 2.682641 5.922034 5.015285 5 1 0 1.733431 5.730344 4.977673 6 7 0 5.247894 6.055619 1.650986 7 7 0 4.962064 8.134409 2.519941 8 7 0 4.760494 7.181965 3.475027 9 7 0 1.860824 7.715369 8.756006 10 7 0 -0.062203 9.163215 15.993526 11 6 0 5.250021 7.406137 1.452426 12 6 0 4.932712 5.954868 2.932706 13 6 0 4.388217 7.547656 4.827108 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983340 8.111507 4.084758 16 6 0 1.174384 7.414387 3.177099 17 6 0 0.426994 8.132309 2.250379 18 6 0 0.410609 9.531570 2.233929 19 6 0 1.240618 10.206247 3.112167 20 6 0 2.017302 9.506968 3.996675 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753550 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077101 6.424792 12.166343 27 6 0 0.734922 6.895689 13.427227 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769225 9.174220 12.574591 30 6 0 1.110850 8.693122 11.318221 31 6 0 0.224915 8.765771 14.938108 32 1 0 5.475517 7.864058 0.499090 33 1 0 4.818630 5.044456 3.501852 34 1 0 1.149749 6.332843 3.137409 35 1 0 -0.289870 10.037264 1.571075 36 1 0 2.519136 8.914713 6.591570 37 1 0 1.607358 4.609551 9.979815 38 1 0 1.197156 5.356366 12.027531 39 1 0 0.589790 6.202767 14.248180 40 1 0 0.648733 10.239224 12.738159 41 1 0 1.258641 9.380724 10.494339 42 1 0 4.640091 8.596545 4.962888 43 1 0 4.957699 6.938594 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775849 5.693711 4.232833 4.850165 7 N 6.539729 5.478735 3.689997 4.039445 4.716360 8 N 5.311261 5.530760 3.764545 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714872 11.618660 11.771201 11.677239 11 C 7.291273 5.603051 4.940738 4.635511 5.253765 12 C 5.567494 5.705288 5.043438 3.066111 3.803643 13 C 4.270283 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479656 2.555326 16 C 5.107423 2.356445 3.648470 2.807291 2.527963 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790392 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932266 4.896268 25 C 4.011060 9.847834 7.101513 6.395432 6.336177 26 C 4.700106 10.925756 8.461621 7.346302 7.251897 27 C 6.082072 12.106122 9.476552 8.689210 8.587783 28 C 6.793522 12.319772 9.329914 9.183300 9.101005 29 C 6.343185 11.380683 8.119106 8.448726 8.396615 30 C 5.032687 10.120478 6.916106 7.062326 7.026252 31 C 8.220539 13.632290 10.575218 10.610828 10.521393 32 H 8.342027 5.909593 5.522139 5.653993 6.213988 33 H 4.993401 6.081453 5.629907 2.760991 3.488114 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261892 7.710821 5.246466 5.127719 38 H 4.407866 10.957738 8.849332 7.190148 7.080109 39 H 6.765254 12.959641 10.502997 9.471282 9.352722 40 H 7.178132 11.737737 8.247097 9.078419 9.040559 41 H 4.989975 9.453979 5.975295 6.634029 6.632067 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561495 3.364814 2.991389 4.689615 12.128853 16 C 4.557275 3.911114 3.605963 5.629031 12.994166 17 C 5.283275 4.543075 4.602406 6.674795 13.790437 18 C 5.985097 4.769654 5.097300 6.923813 13.772644 19 C 5.951557 4.300279 4.654834 6.200164 12.989021 20 C 5.277385 3.568793 3.633574 5.087783 12.180596 21 C 5.814066 4.650139 3.794542 2.386653 9.960317 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489892 8.011753 6.828862 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372768 8.383132 2.446081 5.402306 26 C 11.318327 10.538918 9.469935 3.729640 4.841931 27 C 12.639323 11.763165 10.739343 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079393 2.596645 29 C 12.211032 10.943359 10.134169 4.231008 3.518594 30 C 10.840987 9.620486 8.781754 2.843134 4.843089 31 C 14.461081 13.306016 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368191 4.261531 3.724577 5.829720 13.219666 35 H 6.821050 5.666040 6.106058 7.851108 14.450705 36 H 6.326919 4.811957 4.211762 2.560582 9.753043 37 H 9.204021 8.906649 7.672800 3.347844 7.725801 38 H 11.161098 10.596524 9.443279 4.087570 5.639786 39 H 13.431638 12.664897 11.593724 5.836735 3.497938 40 H 12.711422 11.289245 10.585794 4.867911 3.501520 41 H 10.255504 8.880296 8.146672 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991587 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254165 3.831072 2.579234 1.573445 0.000000 16 C 4.425537 4.039177 3.615109 2.580262 1.401510 17 C 4.942231 5.050576 4.761580 3.854034 2.405741 18 C 5.343044 5.807796 5.146052 4.386883 2.813472 19 C 5.164365 5.633648 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192530 5.639109 4.763542 5.902866 24 C 9.067852 7.623204 5.684940 4.818056 5.814724 25 C 10.432742 9.049769 7.005347 6.189095 7.091685 26 C 11.539684 10.017316 8.129495 7.329456 8.305318 27 C 12.807909 11.342027 9.366626 8.591025 9.503605 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120487 10.984753 8.704385 7.965585 8.641800 30 C 10.776037 9.613612 7.361235 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217280 34 H 4.561069 3.807305 3.849484 2.806214 2.180823 35 H 6.134110 6.767227 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685362 7.907567 6.551033 5.711266 6.867078 38 H 11.509132 9.850301 8.175006 7.377837 8.443727 39 H 13.671034 12.122805 10.246628 9.478429 10.434579 40 H 12.512633 11.526278 9.154945 8.456387 9.010533 41 H 10.079002 9.078193 6.728439 5.978269 6.574103 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509917 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369155 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141022 5.526014 4.324297 23 C 6.509102 7.707570 8.309211 7.852087 6.713300 24 C 6.610696 7.702136 8.074537 7.452027 6.352282 25 C 7.919207 8.922279 9.174647 8.490772 7.467096 26 C 9.044074 10.082886 10.428285 9.813472 8.782213 27 C 10.272648 11.249266 11.504042 10.845090 9.869072 28 C 10.513966 11.390270 11.474953 10.722581 9.826281 29 C 9.569432 10.382295 10.353048 9.530202 8.674621 30 C 8.241182 9.110869 9.149738 8.345401 7.422199 31 C 11.876408 12.705140 12.728594 11.956567 11.112020 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359193 5.512485 6.416578 6.292703 5.292098 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708520 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086590 10.192728 10.675468 10.149233 9.077157 39 H 11.152516 12.153060 12.468170 11.851676 10.865030 40 H 9.983480 10.699616 10.530732 9.644228 8.878215 41 H 7.577307 8.379323 8.305196 7.428208 6.543022 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714323 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677297 5.292443 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255103 8.987702 10.027561 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068104 4.663199 3.411362 40 H 6.972309 6.209211 5.929246 4.636920 3.411843 41 H 4.494653 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115273 5.920251 7.114526 43 H 2.762208 3.465097 5.203451 5.370448 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551587 13.803902 14.028653 13.026260 11.695780 33 H 9.538226 10.891134 11.453355 10.759518 9.389144 34 H 9.029694 10.313546 10.694857 9.862993 8.514583 35 H 11.277334 12.308047 12.226391 11.088006 9.938591 36 H 6.273537 7.347523 7.337417 6.239077 4.936964 37 H 2.890878 4.227555 5.280984 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324733 9.475669 9.584971 8.558934 7.270154 43 H 7.702350 8.952922 9.309843 8.492785 7.165688 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084327 5.293166 3.905566 0.000000 35 H 13.437234 6.253932 7.399514 4.271843 0.000000 36 H 8.657387 6.852910 5.460120 4.524654 5.861399 37 H 6.615888 10.744237 7.243301 7.070902 10.186582 38 H 4.587020 12.549814 9.268201 8.943714 11.552468 39 H 2.679201 14.685629 11.606392 11.125633 13.273513 40 H 2.681504 13.369146 11.387845 10.377149 11.208279 41 H 4.603677 10.953872 8.965022 7.964035 9.080395 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686281 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630169 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559977 6.341975 4.964681 4.310061 0.000000 41 H 4.127665 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500691 10.409216 8.892928 43 H 3.312478 6.035287 7.669808 9.776348 9.020962 41 42 43 41 H 0.000000 42 H 6.530398 0.000000 43 H 6.653071 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595807010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000067 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2129 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2187 1853. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000198 -0.000000098 -0.000000192 2 9 -0.000000657 0.000000805 0.000000312 3 9 0.000000185 0.000000115 0.000000189 4 8 -0.000000517 0.000000066 -0.000000188 5 1 -0.000000390 0.000000234 -0.000000088 6 7 -0.000000786 0.000000027 -0.000000442 7 7 -0.000000434 -0.000000077 -0.000000320 8 7 -0.000000495 -0.000000049 -0.000000241 9 7 0.000000263 -0.000000152 0.000000009 10 7 0.000001265 -0.000000448 0.000000442 11 6 -0.000000677 0.000000143 -0.000000479 12 6 -0.000000687 -0.000000048 -0.000000505 13 6 -0.000000243 -0.000000163 -0.000000256 14 6 -0.000000178 0.000000058 -0.000000081 15 6 -0.000000252 0.000000310 0.000000107 16 6 -0.000000514 0.000000488 0.000000032 17 6 -0.000000506 0.000000510 0.000000188 18 6 -0.000000272 0.000000652 0.000000367 19 6 -0.000000014 0.000000408 0.000000420 20 6 -0.000000303 0.000000242 0.000000046 21 6 -0.000000048 -0.000000053 -0.000000019 22 6 0.000000018 0.000000046 -0.000000078 23 6 0.000000021 -0.000000136 -0.000000092 24 6 0.000000187 -0.000000177 -0.000000008 25 6 0.000000462 -0.000000245 0.000000129 26 6 0.000000479 -0.000000315 0.000000011 27 6 0.000000688 -0.000000320 0.000000163 28 6 0.000000876 -0.000000342 0.000000266 29 6 0.000000849 -0.000000288 0.000000310 30 6 0.000000662 -0.000000224 0.000000231 31 6 0.000001134 -0.000000465 0.000000218 32 1 -0.000000720 0.000000105 -0.000000378 33 1 -0.000000739 -0.000000027 -0.000000517 34 1 -0.000000605 0.000000458 0.000000045 35 1 -0.000000339 0.000000748 0.000000491 36 1 0.000000148 -0.000000023 0.000000037 37 1 -0.000000019 -0.000000187 -0.000000175 38 1 0.000000333 -0.000000288 -0.000000069 39 1 0.000000697 -0.000000396 0.000000058 40 1 0.000001030 -0.000000312 0.000000391 41 1 0.000000647 -0.000000184 0.000000249 42 1 -0.000000085 -0.000000170 -0.000000201 43 1 -0.000000263 -0.000000227 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000028 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= 4.55D-12 DEPred=-8.92D-12 R=-5.10D-01 Trust test=-5.10D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00336 0.00407 0.00524 0.00838 Eigenvalues --- 0.01228 0.01466 0.01486 0.01621 0.01736 Eigenvalues --- 0.01758 0.01789 0.01951 0.02013 0.02018 Eigenvalues --- 0.02019 0.02063 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02140 0.02160 0.02167 0.02238 Eigenvalues --- 0.02270 0.02323 0.02394 0.02430 0.02453 Eigenvalues --- 0.02510 0.03743 0.04635 0.04806 0.05479 Eigenvalues --- 0.05762 0.06342 0.06444 0.07218 0.07599 Eigenvalues --- 0.07820 0.08160 0.09479 0.12406 0.12922 Eigenvalues --- 0.14987 0.15380 0.15794 0.15931 0.15984 Eigenvalues --- 0.15994 0.16005 0.16007 0.16034 0.16105 Eigenvalues --- 0.16244 0.17303 0.19099 0.19787 0.22043 Eigenvalues --- 0.22632 0.22783 0.23074 0.23258 0.23768 Eigenvalues --- 0.24000 0.24090 0.24411 0.24596 0.24917 Eigenvalues --- 0.25086 0.25093 0.25361 0.25749 0.25914 Eigenvalues --- 0.26562 0.28066 0.31113 0.33037 0.33535 Eigenvalues --- 0.34428 0.34626 0.35025 0.35113 0.35290 Eigenvalues --- 0.35385 0.35405 0.35481 0.35573 0.35724 Eigenvalues --- 0.35908 0.35982 0.36240 0.36600 0.38773 Eigenvalues --- 0.39080 0.39951 0.40440 0.41341 0.41962 Eigenvalues --- 0.42447 0.42686 0.44141 0.44763 0.44961 Eigenvalues --- 0.45403 0.45911 0.46107 0.46112 0.48063 Eigenvalues --- 0.48263 0.49594 0.50492 0.50633 0.50992 Eigenvalues --- 0.52368 0.53072 0.53575 0.54695 0.55476 Eigenvalues --- 0.58679 0.64642 1.25641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.12672188D-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: 0.46622 0.53378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 -0.00000 0.00000 2.57722 R10 2.50193 0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 -0.00000 0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 -0.00000 0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 -0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 -0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 -0.00000 0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 -0.00000 0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 -0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 0.00000 2.62300 R45 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 0.00000 2.04704 A1 1.55041 0.00000 -0.00000 0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 -0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.668164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177821 5.329229 7.730225 2 9 0 -0.352471 7.442795 1.382453 3 9 0 2.911029 10.177850 4.807654 4 8 0 2.682630 5.922034 5.015283 5 1 0 1.733419 5.730349 4.977670 6 7 0 5.247893 6.055607 1.650989 7 7 0 4.962067 8.134399 2.519944 8 7 0 4.760493 7.181955 3.475030 9 7 0 1.860821 7.715370 8.756005 10 7 0 -0.062199 9.163211 15.993528 11 6 0 5.250024 7.406125 1.452430 12 6 0 4.932708 5.954857 2.932708 13 6 0 4.388215 7.547647 4.827110 14 6 0 2.872755 7.325374 5.117549 15 6 0 1.983342 8.111512 4.084756 16 6 0 1.174383 7.414397 3.177096 17 6 0 0.426999 8.132324 2.250375 18 6 0 0.410622 9.531586 2.233926 19 6 0 1.240634 10.206257 3.112166 20 6 0 2.017312 9.506973 3.996675 21 6 0 2.518052 7.838147 6.464917 22 6 0 2.178754 7.114526 7.595242 23 6 0 1.753540 5.487969 9.367564 24 6 0 1.629721 6.834936 9.746588 25 6 0 1.268528 7.314004 11.095109 26 6 0 1.077145 6.424795 12.166353 27 6 0 0.734967 6.895691 13.427238 28 6 0 0.578265 8.275886 13.638741 29 6 0 0.769181 9.174216 12.574582 30 6 0 1.110805 8.693119 11.318212 31 6 0 0.224918 8.765768 14.938110 32 1 0 5.475522 7.864046 0.499093 33 1 0 4.818622 5.044446 3.501855 34 1 0 1.149742 6.332854 3.137406 35 1 0 -0.289853 10.037284 1.571072 36 1 0 2.519137 8.914713 6.591569 37 1 0 1.607342 4.609552 9.979813 38 1 0 1.197238 5.356372 12.027549 39 1 0 0.589872 6.202771 14.248199 40 1 0 0.648655 10.239217 12.738143 41 1 0 1.258563 9.380719 10.494322 42 1 0 4.640094 8.596534 4.962891 43 1 0 4.957692 6.938582 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152884 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849092 5.775853 5.693712 4.232834 4.850168 7 N 6.539727 5.478733 3.689996 4.039444 4.716359 8 N 5.311259 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703391 4.770347 4.228998 4.269936 10 N 9.380794 14.714877 11.618664 11.771201 11.677239 11 C 7.291271 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705293 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107426 2.356445 3.648470 2.807292 2.527965 17 C 6.399334 1.355107 4.110263 4.197376 3.861911 18 C 7.140875 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486379 6.642857 4.471462 4.396626 24 C 2.575517 8.617270 6.099991 4.932266 4.896268 25 C 4.011059 9.847839 7.101515 6.395432 6.336178 26 C 4.700105 10.925779 8.461619 7.346302 7.251904 27 C 6.082071 12.106143 9.476552 8.689211 8.587789 28 C 6.793521 12.319777 9.329917 9.183300 9.101004 29 C 6.343185 11.380672 8.119111 8.448726 8.396609 30 C 5.032686 10.120464 6.916111 7.062326 7.026245 31 C 8.220538 13.632296 10.575221 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213989 33 H 4.993400 6.081460 5.629908 2.760994 3.488119 34 H 4.812296 2.562904 4.547071 2.458646 2.022440 35 H 8.135746 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261897 7.710821 5.246466 5.127720 38 H 4.407865 10.957775 8.849328 7.190148 7.080122 39 H 6.765254 12.959672 10.502995 9.471283 9.352732 40 H 7.178132 11.737714 8.247105 9.078418 9.040549 41 H 4.989974 9.453948 5.975303 6.634028 6.632053 42 H 4.939252 6.251109 2.348261 3.314719 4.082156 43 H 3.891802 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689616 12.128856 16 C 4.557279 3.911112 3.605964 5.629033 12.994169 17 C 5.283279 4.543073 4.602407 6.674797 13.790442 18 C 5.985100 4.769653 5.097301 6.923815 13.772651 19 C 5.951559 4.300278 4.654834 6.200166 12.989026 20 C 5.277387 3.568792 3.633574 5.087784 12.180600 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489890 8.011750 6.828859 2.312322 7.791516 24 C 8.901530 8.063344 7.018162 1.345298 6.878061 25 C 10.325227 9.372766 8.383130 2.446082 5.402306 26 C 11.318317 10.538908 9.469923 3.729639 4.841931 27 C 12.639314 11.763156 10.739332 4.874407 3.516101 28 C 13.055315 11.952631 11.044852 5.079394 2.596645 29 C 12.211038 10.943366 10.134176 4.231010 3.518594 30 C 10.840994 9.620494 8.781762 2.843136 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368196 4.261530 3.724578 5.829720 13.219668 35 H 6.821053 5.666039 6.106059 7.851111 14.450712 36 H 6.326920 4.811957 4.211762 2.560583 9.753045 37 H 9.204020 8.906647 7.672797 3.347844 7.725798 38 H 11.161080 10.596505 9.443258 4.087568 5.639787 39 H 13.431624 12.664883 11.593708 5.836735 3.497938 40 H 12.711434 11.289259 10.585808 4.867912 3.501520 41 H 10.255518 8.880313 8.146689 2.481501 5.659770 42 H 4.218343 2.507035 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814141 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619217 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639106 4.763542 5.902868 24 C 9.067850 7.623202 5.684937 4.818056 5.814725 25 C 10.432740 9.049767 7.005345 6.189095 7.091687 26 C 11.539674 10.017305 8.129482 7.329454 8.305325 27 C 12.807901 11.342017 9.366615 8.591024 9.503611 28 C 13.080061 11.788447 9.627611 8.875746 9.658151 29 C 12.120494 10.984760 8.704393 7.965587 8.641798 30 C 10.776045 9.613620 7.361245 6.589644 7.309067 31 C 14.455584 13.198264 11.002236 10.272741 11.014327 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685361 7.907565 6.551031 5.711267 6.867080 38 H 11.509114 9.850281 8.174983 7.377833 8.443738 39 H 13.671021 12.122789 10.246611 9.478427 10.434588 40 H 12.512646 11.526291 9.154960 8.456391 9.010528 41 H 10.079018 9.078208 6.728460 5.978273 6.574095 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020983 4.298916 3.021247 22 C 4.540782 5.715957 6.141024 5.526015 4.324297 23 C 6.509105 7.707574 8.309215 7.852090 6.713301 24 C 6.610699 7.702140 8.074541 7.452030 6.352283 25 C 7.919210 8.922284 9.174652 8.490776 7.467098 26 C 9.044088 10.082905 10.428303 9.813485 8.782219 27 C 10.272661 11.249283 11.504059 10.845103 9.869079 28 C 10.513969 11.390275 11.474959 10.722586 9.826285 29 C 9.569426 10.382287 10.353040 9.530199 8.674621 30 C 8.241174 9.110858 9.149728 8.345395 7.422197 31 C 11.876412 12.705145 12.728600 11.956573 11.112023 32 H 5.086618 5.350379 5.607454 5.499853 5.185702 33 H 4.359199 5.512491 6.416583 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370995 8.575974 9.255123 8.866913 7.742786 38 H 9.086611 10.192757 10.675496 10.149252 9.077166 39 H 11.152535 12.153086 12.468195 11.851693 10.865039 40 H 9.983467 10.699598 10.530715 9.644218 8.878212 41 H 7.577289 8.379298 8.305173 7.428193 6.543015 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633098 7.236825 8.683984 34 H 3.900065 4.641355 6.316112 6.645582 8.018841 35 H 6.055597 7.136327 9.255107 8.987706 10.027567 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232707 4.868246 2.720718 2.752449 2.169527 39 H 8.183631 6.900557 5.068103 4.663199 3.411362 40 H 6.972313 6.209213 5.929244 4.636920 3.411843 41 H 4.494658 3.793026 4.082658 2.679157 2.152291 42 H 2.708190 3.896642 6.115269 5.920248 7.114523 43 H 2.762208 3.465095 5.203445 5.370443 6.685022 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551578 13.803894 14.028652 13.026267 11.695787 33 H 9.538215 10.891124 11.453353 10.759524 9.389151 34 H 9.029708 10.313558 10.694859 9.862985 8.514573 35 H 11.277355 12.308068 12.226397 11.087997 9.938579 36 H 6.273536 7.347522 7.337419 6.239081 4.936968 37 H 2.890878 4.227553 5.280981 5.317095 4.325896 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324718 9.475656 9.584970 8.558944 7.270166 43 H 7.702330 8.952904 9.309840 8.492795 7.165701 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084329 5.293167 3.905573 0.000000 35 H 13.437241 6.253932 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615885 10.744235 7.243299 7.070905 10.186586 38 H 4.587020 12.549798 9.268181 8.943736 11.552501 39 H 2.679201 14.685617 11.606376 11.125651 13.273544 40 H 2.681504 13.369159 11.387857 10.377134 11.208257 41 H 4.603677 10.953887 8.965037 7.964015 9.080366 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686278 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630164 2.217915 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559983 6.341971 4.964681 4.310061 0.000000 41 H 4.127674 4.811486 4.306961 4.963678 2.478656 42 H 2.693008 7.089648 8.500664 10.409196 8.892948 43 H 3.312479 6.035282 7.669773 9.776321 9.020983 41 42 43 41 H 0.000000 42 H 6.530423 0.000000 43 H 6.653099 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594693480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000036 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3362 230. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2572 1778. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000198 -0.000000072 -0.000000178 2 9 -0.000000684 0.000000775 0.000000274 3 9 0.000000107 0.000000095 0.000000145 4 8 -0.000000437 0.000000095 -0.000000198 5 1 -0.000000474 0.000000212 -0.000000104 6 7 -0.000000822 0.000000059 -0.000000497 7 7 -0.000000446 0.000000001 -0.000000290 8 7 -0.000000461 -0.000000038 -0.000000332 9 7 0.000000230 -0.000000110 0.000000059 10 7 0.000001282 -0.000000470 0.000000385 11 6 -0.000000668 0.000000032 -0.000000381 12 6 -0.000000678 -0.000000036 -0.000000478 13 6 -0.000000264 -0.000000113 -0.000000264 14 6 -0.000000255 0.000000075 -0.000000130 15 6 -0.000000268 0.000000236 0.000000063 16 6 -0.000000438 0.000000442 0.000000132 17 6 -0.000000474 0.000000643 0.000000255 18 6 -0.000000301 0.000000629 0.000000373 19 6 -0.000000130 0.000000434 0.000000303 20 6 -0.000000113 0.000000227 0.000000167 21 6 -0.000000014 -0.000000013 -0.000000034 22 6 0.000000017 -0.000000068 -0.000000033 23 6 0.000000020 -0.000000146 -0.000000126 24 6 0.000000238 -0.000000180 0.000000001 25 6 0.000000459 -0.000000232 0.000000081 26 6 0.000000471 -0.000000296 0.000000015 27 6 0.000000679 -0.000000380 0.000000106 28 6 0.000000885 -0.000000359 0.000000248 29 6 0.000000885 -0.000000274 0.000000280 30 6 0.000000674 -0.000000244 0.000000203 31 6 0.000001092 -0.000000402 0.000000365 32 1 -0.000000724 0.000000103 -0.000000363 33 1 -0.000000734 -0.000000065 -0.000000521 34 1 -0.000000611 0.000000447 0.000000013 35 1 -0.000000307 0.000000756 0.000000501 36 1 0.000000134 -0.000000014 0.000000071 37 1 -0.000000021 -0.000000175 -0.000000189 38 1 0.000000311 -0.000000297 -0.000000070 39 1 0.000000683 -0.000000408 0.000000075 40 1 0.000001036 -0.000000281 0.000000404 41 1 0.000000660 -0.000000180 0.000000260 42 1 -0.000000098 -0.000000159 -0.000000209 43 1 -0.000000241 -0.000000252 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000009 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= -4.05D-11 DEPred=-8.67D-12 R= 4.67D+00 Trust test= 4.67D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00339 0.00407 0.00511 0.00848 Eigenvalues --- 0.01233 0.01467 0.01485 0.01621 0.01736 Eigenvalues --- 0.01759 0.01788 0.01951 0.02013 0.02018 Eigenvalues --- 0.02023 0.02070 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02136 0.02160 0.02168 0.02237 Eigenvalues --- 0.02256 0.02322 0.02394 0.02430 0.02453 Eigenvalues --- 0.02509 0.03737 0.04635 0.04808 0.05479 Eigenvalues --- 0.05765 0.06363 0.06474 0.07227 0.07604 Eigenvalues --- 0.07833 0.08160 0.09485 0.12418 0.12928 Eigenvalues --- 0.14968 0.15426 0.15795 0.15930 0.15985 Eigenvalues --- 0.15994 0.16004 0.16007 0.16035 0.16104 Eigenvalues --- 0.16249 0.17286 0.19095 0.19854 0.22044 Eigenvalues --- 0.22647 0.22776 0.23076 0.23245 0.23767 Eigenvalues --- 0.23997 0.24091 0.24407 0.24590 0.24915 Eigenvalues --- 0.25088 0.25095 0.25363 0.25743 0.25900 Eigenvalues --- 0.26574 0.28081 0.31133 0.33035 0.33546 Eigenvalues --- 0.34429 0.34631 0.35025 0.35110 0.35292 Eigenvalues --- 0.35386 0.35405 0.35480 0.35574 0.35722 Eigenvalues --- 0.35911 0.35980 0.36263 0.36598 0.38797 Eigenvalues --- 0.39091 0.39952 0.40411 0.41344 0.41962 Eigenvalues --- 0.42440 0.42675 0.44150 0.44773 0.44964 Eigenvalues --- 0.45396 0.45904 0.46109 0.46109 0.48090 Eigenvalues --- 0.48257 0.49618 0.50483 0.50635 0.50992 Eigenvalues --- 0.52371 0.53071 0.53557 0.54700 0.55490 Eigenvalues --- 0.58699 0.64677 1.25629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.37948849D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.83630095D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 -0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 -0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 0.00000 0.00000 0.00000 0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 -0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 0.00000 0.00000 -3.13607 D18 3.11961 -0.00000 0.00000 -0.00000 -0.00000 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 0.00000 0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 0.00000 0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 0.00000 0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 0.00000 0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 0.00000 0.00000 2.84816 D25 0.77350 0.00000 0.00000 0.00000 0.00000 0.77350 D26 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D27 -3.08597 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0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04891 -0.00000 0.00000 -0.00004 -0.00004 0.04887 D81 0.05839 -0.00000 0.00000 -0.00004 -0.00004 0.05835 D82 -3.08307 -0.00000 0.00000 -0.00004 -0.00004 -3.08311 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.215528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177833 5.329228 7.730227 2 9 0 -0.352475 7.442776 1.382459 3 9 0 2.911017 10.177851 4.807653 4 8 0 2.682641 5.922034 5.015285 5 1 0 1.733430 5.730344 4.977673 6 7 0 5.247895 6.055618 1.650986 7 7 0 4.962063 8.134409 2.519941 8 7 0 4.760495 7.181964 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062204 9.163215 15.993525 11 6 0 5.250021 7.406136 1.452426 12 6 0 4.932713 5.954867 2.932705 13 6 0 4.388218 7.547655 4.827108 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983340 8.111507 4.084758 16 6 0 1.174383 7.414387 3.177099 17 6 0 0.426993 8.132310 2.250380 18 6 0 0.410609 9.531571 2.233930 19 6 0 1.240619 10.206248 3.112168 20 6 0 2.017303 9.506968 3.996676 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753549 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077103 6.424792 12.166343 27 6 0 0.734923 6.895689 13.427227 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769222 9.174220 12.574590 30 6 0 1.110847 8.693122 11.318221 31 6 0 0.224915 8.765771 14.938108 32 1 0 5.475516 7.864058 0.499089 33 1 0 4.818631 5.044455 3.501852 34 1 0 1.149748 6.332844 3.137410 35 1 0 -0.289870 10.037265 1.571077 36 1 0 2.519136 8.914712 6.591569 37 1 0 1.607357 4.609551 9.979815 38 1 0 1.197159 5.356367 12.027532 39 1 0 0.589793 6.202768 14.248181 40 1 0 0.648729 10.239224 12.738157 41 1 0 1.258638 9.380724 10.494338 42 1 0 4.640091 8.596543 4.962888 43 1 0 4.957699 6.938593 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849095 5.775851 5.693711 4.232834 4.850166 7 N 6.539729 5.478735 3.689996 4.039445 4.716359 8 N 5.311262 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269935 10 N 9.380795 14.714871 11.618661 11.771201 11.677239 11 C 7.291274 5.603052 4.940737 4.635511 5.253766 12 C 5.567495 5.705291 5.043438 3.066112 3.803644 13 C 4.270283 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861910 18 C 7.140872 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994319 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932267 4.896267 25 C 4.011060 9.847833 7.101514 6.395432 6.336177 26 C 4.700106 10.925756 8.461621 7.346302 7.251897 27 C 6.082072 12.106122 9.476552 8.689211 8.587783 28 C 6.793522 12.319771 9.329914 9.183300 9.101004 29 C 6.343185 11.380681 8.119106 8.448727 8.396614 30 C 5.032687 10.120476 6.916106 7.062327 7.026251 31 C 8.220539 13.632289 10.575218 10.610828 10.521392 32 H 8.342028 5.909594 5.522138 5.653993 6.213988 33 H 4.993402 6.081456 5.629908 2.760993 3.488117 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127719 38 H 4.407866 10.957739 8.849332 7.190149 7.080110 39 H 6.765254 12.959641 10.502997 9.471282 9.352722 40 H 7.178132 11.737735 8.247098 9.078419 9.040558 41 H 4.989975 9.453976 5.975296 6.634029 6.632066 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815181 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128853 16 C 4.557277 3.911113 3.605964 5.629030 12.994165 17 C 5.283277 4.543075 4.602407 6.674794 13.790436 18 C 5.985099 4.769654 5.097301 6.923812 13.772643 19 C 5.951558 4.300279 4.654834 6.200164 12.989020 20 C 5.277386 3.568792 3.633574 5.087782 12.180596 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011753 6.828862 2.312322 7.791517 24 C 8.901532 8.063346 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318328 10.538918 9.469935 3.729640 4.841931 27 C 12.639324 11.763165 10.739342 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079393 2.596645 29 C 12.211033 10.943359 10.134170 4.231008 3.518594 30 C 10.840988 9.620486 8.781754 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029563 34 H 4.368194 4.261531 3.724578 5.829719 13.219665 35 H 6.821052 5.666040 6.106059 7.851107 14.450703 36 H 6.326919 4.811956 4.211762 2.560583 9.753043 37 H 9.204022 8.906649 7.672800 3.347844 7.725801 38 H 11.161098 10.596523 9.443278 4.087570 5.639786 39 H 13.431638 12.664897 11.593724 5.836735 3.497938 40 H 12.711423 11.289245 10.585794 4.867911 3.501520 41 H 10.255505 8.880297 8.146673 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991586 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050577 4.761580 3.854034 2.405741 18 C 5.343045 5.807798 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874001 5.537899 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639109 4.763542 5.902866 24 C 9.067852 7.623205 5.684940 4.818056 5.814724 25 C 10.432742 9.049770 7.005347 6.189095 7.091685 26 C 11.539684 10.017316 8.129495 7.329456 8.305318 27 C 12.807909 11.342027 9.366626 8.591025 9.503604 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120487 10.984754 8.704386 7.965585 8.641799 30 C 10.776038 9.613613 7.361236 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807307 3.849484 2.806214 2.180823 35 H 6.134111 6.767228 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551033 5.711267 6.867078 38 H 11.509131 9.850301 8.175005 7.377837 8.443728 39 H 13.671034 12.122805 10.246628 9.478429 10.434579 40 H 12.512634 11.526280 9.154946 8.456388 9.010532 41 H 10.079003 9.078194 6.728441 5.978269 6.574102 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540780 5.715955 6.141022 5.526013 4.324297 23 C 6.509102 7.707570 8.309210 7.852087 6.713300 24 C 6.610695 7.702136 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490772 7.467095 26 C 9.044074 10.082886 10.428285 9.813472 8.782212 27 C 10.272648 11.249266 11.504041 10.845090 9.869072 28 C 10.513965 11.390269 11.474952 10.722580 9.826281 29 C 9.569431 10.382294 10.353046 9.530201 8.674621 30 C 8.241180 9.110867 9.149736 8.345399 7.422198 31 C 11.876407 12.705139 12.728593 11.956567 11.112019 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359196 5.512487 6.416580 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086590 10.192729 10.675469 10.149234 9.077157 39 H 11.152516 12.153060 12.468170 11.851676 10.865030 40 H 9.983479 10.699614 10.530730 9.644226 8.878215 41 H 7.577306 8.379321 8.305194 7.428206 6.543021 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714323 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677298 5.292444 6.633101 7.236828 8.683987 34 H 3.900066 4.641354 6.316109 6.645579 8.018838 35 H 6.055597 7.136325 9.255102 8.987701 10.027560 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972309 6.209211 5.929246 4.636920 3.411843 41 H 4.494653 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762208 3.465097 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551587 13.803902 14.028653 13.026260 11.695780 33 H 9.538227 10.891135 11.453356 10.759519 9.389145 34 H 9.029694 10.313546 10.694856 9.862991 8.514581 35 H 11.277334 12.308047 12.226389 11.088004 9.938589 36 H 6.273537 7.347523 7.337418 6.239077 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324732 9.475668 9.584971 8.558934 7.270154 43 H 7.702350 8.952921 9.309844 8.492786 7.165689 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873942 4.171120 0.000000 34 H 12.084326 5.293167 3.905569 0.000000 35 H 13.437233 6.253932 7.399516 4.271843 0.000000 36 H 8.657387 6.852909 5.460121 4.524653 5.861398 37 H 6.615888 10.744237 7.243302 7.070902 10.186581 38 H 4.587020 12.549814 9.268202 8.943714 11.552468 39 H 2.679201 14.685629 11.606393 11.125633 13.273513 40 H 2.681504 13.369146 11.387847 10.377147 11.208276 41 H 4.603677 10.953873 8.965023 7.964033 9.080392 42 H 10.909970 4.599996 3.844975 4.543039 6.155045 43 H 10.686282 5.144260 2.780660 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630169 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559977 6.341974 4.964681 4.310061 0.000000 41 H 4.127666 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500689 10.409215 8.892929 43 H 3.312478 6.035287 7.669806 9.776347 9.020963 41 42 43 41 H 0.000000 42 H 6.530399 0.000000 43 H 6.653073 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595438260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000034 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 947 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2928 232. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 -0.000000080 -0.000000178 2 9 -0.000000661 0.000000797 0.000000299 3 9 0.000000120 0.000000086 0.000000148 4 8 -0.000000482 0.000000072 -0.000000196 5 1 -0.000000425 0.000000230 -0.000000097 6 7 -0.000000806 0.000000023 -0.000000450 7 7 -0.000000439 -0.000000020 -0.000000305 8 7 -0.000000481 -0.000000066 -0.000000299 9 7 0.000000246 -0.000000154 0.000000032 10 7 0.000001270 -0.000000456 0.000000423 11 6 -0.000000676 0.000000103 -0.000000429 12 6 -0.000000682 -0.000000044 -0.000000486 13 6 -0.000000240 -0.000000139 -0.000000255 14 6 -0.000000217 0.000000043 -0.000000065 15 6 -0.000000242 0.000000297 0.000000098 16 6 -0.000000506 0.000000459 0.000000046 17 6 -0.000000508 0.000000508 0.000000217 18 6 -0.000000308 0.000000597 0.000000341 19 6 -0.000000026 0.000000518 0.000000415 20 6 -0.000000171 0.000000242 0.000000125 21 6 -0.000000041 -0.000000033 -0.000000001 22 6 0.000000025 0.000000004 -0.000000074 23 6 0.000000023 -0.000000135 -0.000000126 24 6 0.000000223 -0.000000162 -0.000000014 25 6 0.000000459 -0.000000241 0.000000106 26 6 0.000000475 -0.000000301 0.000000023 27 6 0.000000687 -0.000000330 0.000000137 28 6 0.000000883 -0.000000349 0.000000246 29 6 0.000000860 -0.000000296 0.000000308 30 6 0.000000658 -0.000000228 0.000000233 31 6 0.000001122 -0.000000446 0.000000259 32 1 -0.000000721 0.000000107 -0.000000377 33 1 -0.000000737 -0.000000038 -0.000000524 34 1 -0.000000607 0.000000449 0.000000031 35 1 -0.000000340 0.000000768 0.000000478 36 1 0.000000142 -0.000000030 0.000000050 37 1 -0.000000022 -0.000000180 -0.000000184 38 1 0.000000326 -0.000000291 -0.000000068 39 1 0.000000695 -0.000000399 0.000000064 40 1 0.000001030 -0.000000305 0.000000394 41 1 0.000000649 -0.000000183 0.000000253 42 1 -0.000000094 -0.000000165 -0.000000207 43 1 -0.000000259 -0.000000234 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000019 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 4.73D-11 DEPred=-2.22D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00340 0.00407 0.00520 0.00839 Eigenvalues --- 0.01227 0.01466 0.01486 0.01621 0.01736 Eigenvalues --- 0.01759 0.01789 0.01951 0.02013 0.02018 Eigenvalues --- 0.02019 0.02064 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02139 0.02160 0.02168 0.02239 Eigenvalues --- 0.02268 0.02323 0.02395 0.02430 0.02453 Eigenvalues --- 0.02509 0.03744 0.04636 0.04807 0.05478 Eigenvalues --- 0.05764 0.06349 0.06443 0.07221 0.07598 Eigenvalues --- 0.07825 0.08160 0.09479 0.12421 0.12934 Eigenvalues --- 0.14974 0.15384 0.15792 0.15928 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16105 Eigenvalues --- 0.16244 0.17305 0.19096 0.19796 0.22042 Eigenvalues --- 0.22631 0.22780 0.23076 0.23252 0.23768 Eigenvalues --- 0.24001 0.24093 0.24413 0.24591 0.24917 Eigenvalues --- 0.25085 0.25096 0.25365 0.25748 0.25911 Eigenvalues --- 0.26565 0.28075 0.31114 0.33032 0.33537 Eigenvalues --- 0.34430 0.34628 0.35025 0.35110 0.35291 Eigenvalues --- 0.35385 0.35405 0.35480 0.35574 0.35723 Eigenvalues --- 0.35911 0.35983 0.36258 0.36601 0.38774 Eigenvalues --- 0.39079 0.39957 0.40428 0.41340 0.41962 Eigenvalues --- 0.42456 0.42720 0.44142 0.44768 0.44964 Eigenvalues --- 0.45400 0.45909 0.46108 0.46121 0.48049 Eigenvalues --- 0.48247 0.49603 0.50497 0.50628 0.50993 Eigenvalues --- 0.52369 0.53077 0.53583 0.54706 0.55493 Eigenvalues --- 0.58677 0.64639 1.25639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.08747197D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.92169494D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 -0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 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2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 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-3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09285 0.00000 0.00000 0.00006 0.00006 -3.09278 D80 0.04887 0.00000 0.00000 0.00006 0.00006 0.04894 D81 0.05835 0.00000 0.00000 0.00007 0.00007 0.05842 D82 -3.08311 0.00000 0.00000 0.00006 0.00006 -3.08305 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.329517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177812 5.329229 7.730223 2 9 0 -0.352468 7.442807 1.382446 3 9 0 2.911035 10.177850 4.807656 4 8 0 2.682621 5.922035 5.015282 5 1 0 1.733410 5.730353 4.977668 6 7 0 5.247892 6.055600 1.650993 7 7 0 4.962071 8.134392 2.519947 8 7 0 4.760492 7.181949 3.475032 9 7 0 1.860818 7.715371 8.756004 10 7 0 -0.062194 9.163208 15.993531 11 6 0 5.250028 7.406118 1.452433 12 6 0 4.932704 5.954851 2.932711 13 6 0 4.388213 7.547642 4.827112 14 6 0 2.872751 7.325374 5.117548 15 6 0 1.983342 8.111515 4.084755 16 6 0 1.174383 7.414404 3.177092 17 6 0 0.427003 8.132334 2.250370 18 6 0 0.410632 9.531595 2.233922 19 6 0 1.240644 10.206263 3.112164 20 6 0 2.017318 9.506976 3.996674 21 6 0 2.518048 7.838147 6.464916 22 6 0 2.178748 7.114526 7.595241 23 6 0 1.753533 5.487969 9.367563 24 6 0 1.629718 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077174 6.424796 12.166360 27 6 0 0.734998 6.895691 13.427245 28 6 0 0.578267 8.275884 13.638743 29 6 0 0.769155 9.174213 12.574578 30 6 0 1.110778 8.693117 11.318206 31 6 0 0.224922 8.765765 14.938113 32 1 0 5.475529 7.864038 0.499098 33 1 0 4.818614 5.044439 3.501857 34 1 0 1.149739 6.332860 3.137401 35 1 0 -0.289841 10.037296 1.571066 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607332 4.609553 9.979811 38 1 0 1.197291 5.356376 12.027560 39 1 0 0.589925 6.202773 14.248212 40 1 0 0.648607 10.239213 12.738133 41 1 0 1.258513 9.380716 10.494311 42 1 0 4.640095 8.596528 4.962894 43 1 0 4.957686 6.938574 5.532860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152887 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232835 4.850169 7 N 6.539725 5.478733 3.689997 4.039444 4.716360 8 N 5.311257 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703395 4.770348 4.228998 4.269936 10 N 9.380793 14.714885 11.618666 11.771201 11.677240 11 C 7.291270 5.603052 4.940739 4.635511 5.253767 12 C 5.567490 5.705293 5.043440 3.066113 3.803647 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197376 3.861912 18 C 7.140877 2.381253 3.646062 5.091839 4.871070 19 C 6.781608 3.628584 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716669 4.206046 2.886540 2.994320 23 C 1.698850 8.486384 6.642856 4.471461 4.396627 24 C 2.575517 8.617275 6.099991 4.932266 4.896269 25 C 4.011059 9.847845 7.101515 6.395432 6.336179 26 C 4.700104 10.925796 8.461618 7.346302 7.251909 27 C 6.082071 12.106160 9.476552 8.689211 8.587794 28 C 6.793521 12.319785 9.329918 9.183300 9.101005 29 C 6.343184 11.380669 8.119114 8.448726 8.396606 30 C 5.032686 10.120459 6.916114 7.062326 7.026241 31 C 8.220537 13.632303 10.575223 10.610828 10.521394 32 H 8.342024 5.909593 5.522140 5.653992 6.213989 33 H 4.993397 6.081460 5.629909 2.760995 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135749 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261902 7.710821 5.246466 5.127721 38 H 4.407864 10.957801 8.849325 7.190148 7.080131 39 H 6.765253 12.959696 10.502994 9.471283 9.352739 40 H 7.178132 11.737703 8.247110 9.078418 9.040544 41 H 4.989974 9.453933 5.975308 6.634028 6.632046 42 H 4.939250 6.251109 2.348260 3.314719 4.082156 43 H 3.891798 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977231 6.048249 0.000000 10 N 15.606494 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128860 16 C 4.557280 3.911112 3.605964 5.629035 12.994174 17 C 5.283280 4.543073 4.602407 6.674800 13.790449 18 C 5.985101 4.769652 5.097301 6.923819 13.772658 19 C 5.951560 4.300278 4.654834 6.200169 12.989033 20 C 5.277388 3.568792 3.633574 5.087786 12.180604 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489888 8.011748 6.828856 2.312322 7.791515 24 C 8.901528 8.063342 7.018160 1.345298 6.878061 25 C 10.325225 9.372764 8.383128 2.446082 5.402306 26 C 11.318310 10.538900 9.469914 3.729639 4.841931 27 C 12.639307 11.763149 10.739324 4.874407 3.516101 28 C 13.055313 11.952630 11.044850 5.079394 2.596645 29 C 12.211041 10.943371 10.134180 4.231011 3.518594 30 C 10.840997 9.620499 8.781766 2.843137 4.843089 31 C 14.461078 13.306015 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029556 34 H 4.368197 4.261530 3.724578 5.829723 13.219672 35 H 6.821054 5.666039 6.106059 7.851115 14.450721 36 H 6.326920 4.811957 4.211763 2.560583 9.753047 37 H 9.204017 8.906645 7.672795 3.347844 7.725796 38 H 11.161067 10.596492 9.443243 4.087567 5.639787 39 H 13.431613 12.664873 11.593697 5.836734 3.497938 40 H 12.711440 11.289268 10.585816 4.867914 3.501520 41 H 10.255526 8.880324 8.146699 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536812 11.814137 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568173 2.581677 3.654543 23 C 8.863072 7.192525 5.639103 4.763541 5.902869 24 C 9.067849 7.623200 5.684935 4.818056 5.814727 25 C 10.432738 9.049764 7.005342 6.189095 7.091690 26 C 11.539667 10.017296 8.129472 7.329453 8.305330 27 C 12.807894 11.342009 9.366606 8.591023 9.503617 28 C 13.080060 11.788444 9.627609 8.875747 9.658154 29 C 12.120498 10.984763 8.704398 7.965589 8.641798 30 C 10.776049 9.613623 7.361250 6.589646 7.309067 31 C 14.455583 13.198262 11.002234 10.272741 11.014330 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134110 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685359 7.907562 6.551028 5.711266 6.867082 38 H 11.509102 9.850267 8.174967 7.377830 8.443745 39 H 13.671011 12.122778 10.246599 9.478425 10.434595 40 H 12.512654 11.526298 9.154969 8.456393 9.010526 41 H 10.079027 9.078217 6.728472 5.978275 6.574091 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540784 5.715959 6.141026 5.526016 4.324298 23 C 6.509108 7.707579 8.309219 7.852093 6.713303 24 C 6.610702 7.702145 8.074545 7.452033 6.352285 25 C 7.919214 8.922289 9.174658 8.490781 7.467101 26 C 9.044098 10.082919 10.428317 9.813495 8.782224 27 C 10.272671 11.249297 11.504073 10.845113 9.869084 28 C 10.513974 11.390282 11.474966 10.722591 9.826288 29 C 9.569424 10.382285 10.353039 9.530199 8.674622 30 C 8.241171 9.110855 9.149726 8.345395 7.422198 31 C 11.876416 12.705152 12.728607 11.956579 11.112027 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359200 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370998 8.575979 9.255127 8.866916 7.742788 38 H 9.086627 10.192778 10.675516 10.149265 9.077172 39 H 11.152549 12.153105 12.468214 11.851706 10.865046 40 H 9.983462 10.699590 10.530708 9.644215 8.878212 41 H 7.577280 8.379286 8.305161 7.428186 6.543013 42 H 4.074023 5.032237 5.119570 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068038 11.413889 33 H 4.677299 5.292442 6.633094 7.236822 8.683981 34 H 3.900066 4.641357 6.316116 6.645585 8.018845 35 H 6.055598 7.136329 9.255113 8.987712 10.027574 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232704 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972315 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920245 7.114520 43 H 2.762207 3.465093 5.203440 5.370438 6.685017 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551572 13.803889 14.028652 13.026271 11.695792 33 H 9.538205 10.891115 11.453350 10.759526 9.389154 34 H 9.029718 10.313568 10.694863 9.862983 8.514570 35 H 11.277373 12.308085 12.226406 11.087996 9.938576 36 H 6.273535 7.347522 7.337420 6.239084 4.936971 37 H 2.890877 4.227552 5.280979 5.317093 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324707 9.475646 9.584968 8.558950 7.270172 43 H 7.702315 8.952891 9.309835 8.492800 7.165707 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873935 4.171120 0.000000 34 H 12.084333 5.293167 3.905573 0.000000 35 H 13.437250 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852910 5.460122 4.524652 5.861398 37 H 6.615883 10.744233 7.243296 7.070908 10.186591 38 H 4.587020 12.549786 9.268165 8.943752 11.552525 39 H 2.679201 14.685608 11.606364 11.125665 13.273567 40 H 2.681504 13.369167 11.387863 10.377128 11.208249 41 H 4.603677 10.953896 8.965045 7.964005 9.080352 42 H 10.909967 4.599997 3.844975 4.543039 6.155045 43 H 10.686274 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127679 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500646 10.409182 8.892960 43 H 3.312479 6.035278 7.669749 9.776302 9.020994 41 42 43 41 H 0.000000 42 H 6.530439 0.000000 43 H 6.653115 1.781722 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593971707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000057 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3246 1008. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3017 859. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000185 -0.000000067 -0.000000208 2 9 -0.000000675 0.000000785 0.000000282 3 9 0.000000074 0.000000080 0.000000129 4 8 -0.000000415 0.000000112 -0.000000211 5 1 -0.000000497 0.000000206 -0.000000108 6 7 -0.000000828 0.000000042 -0.000000523 7 7 -0.000000467 0.000000012 -0.000000265 8 7 -0.000000440 -0.000000027 -0.000000374 9 7 0.000000227 -0.000000074 0.000000032 10 7 0.000001285 -0.000000471 0.000000382 11 6 -0.000000664 0.000000018 -0.000000341 12 6 -0.000000685 -0.000000012 -0.000000454 13 6 -0.000000266 -0.000000106 -0.000000296 14 6 -0.000000236 0.000000068 -0.000000135 15 6 -0.000000292 0.000000230 0.000000046 16 6 -0.000000432 0.000000430 0.000000149 17 6 -0.000000462 0.000000697 0.000000265 18 6 -0.000000286 0.000000654 0.000000413 19 6 -0.000000184 0.000000332 0.000000247 20 6 -0.000000061 0.000000275 0.000000183 21 6 -0.000000013 0.000000023 -0.000000051 22 6 0.000000003 -0.000000107 0.000000001 23 6 0.000000014 -0.000000167 -0.000000125 24 6 0.000000260 -0.000000182 0.000000023 25 6 0.000000454 -0.000000223 0.000000067 26 6 0.000000465 -0.000000299 0.000000047 27 6 0.000000667 -0.000000361 0.000000104 28 6 0.000000884 -0.000000352 0.000000264 29 6 0.000000891 -0.000000293 0.000000305 30 6 0.000000672 -0.000000223 0.000000206 31 6 0.000001096 -0.000000411 0.000000339 32 1 -0.000000725 0.000000101 -0.000000361 33 1 -0.000000731 -0.000000080 -0.000000525 34 1 -0.000000610 0.000000441 0.000000009 35 1 -0.000000289 0.000000750 0.000000514 36 1 0.000000131 -0.000000009 0.000000081 37 1 -0.000000026 -0.000000194 -0.000000179 38 1 0.000000302 -0.000000309 -0.000000073 39 1 0.000000683 -0.000000410 0.000000070 40 1 0.000001040 -0.000000279 0.000000402 41 1 0.000000666 -0.000000179 0.000000255 42 1 -0.000000101 -0.000000160 -0.000000209 43 1 -0.000000241 -0.000000260 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000400 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 0.000000019 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= -1.82D-11 DEPred=-6.33D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00345 0.00407 0.00508 0.00847 Eigenvalues --- 0.01231 0.01466 0.01485 0.01621 0.01736 Eigenvalues --- 0.01759 0.01790 0.01951 0.02014 0.02018 Eigenvalues --- 0.02022 0.02067 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02135 0.02160 0.02168 0.02237 Eigenvalues --- 0.02256 0.02322 0.02396 0.02431 0.02454 Eigenvalues --- 0.02509 0.03742 0.04637 0.04807 0.05478 Eigenvalues --- 0.05767 0.06363 0.06468 0.07227 0.07605 Eigenvalues --- 0.07828 0.08160 0.09484 0.12407 0.12911 Eigenvalues --- 0.14940 0.15420 0.15793 0.15928 0.15985 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16105 Eigenvalues --- 0.16249 0.17281 0.19095 0.19842 0.22043 Eigenvalues --- 0.22646 0.22777 0.23077 0.23226 0.23768 Eigenvalues --- 0.23996 0.24094 0.24411 0.24583 0.24915 Eigenvalues --- 0.25088 0.25097 0.25368 0.25740 0.25894 Eigenvalues --- 0.26575 0.28086 0.31131 0.33038 0.33534 Eigenvalues --- 0.34430 0.34633 0.35026 0.35114 0.35292 Eigenvalues --- 0.35385 0.35405 0.35481 0.35574 0.35722 Eigenvalues --- 0.35910 0.35979 0.36257 0.36601 0.38801 Eigenvalues --- 0.39085 0.39956 0.40405 0.41337 0.41962 Eigenvalues --- 0.42424 0.42649 0.44148 0.44764 0.44965 Eigenvalues --- 0.45390 0.45901 0.46106 0.46109 0.48088 Eigenvalues --- 0.48258 0.49620 0.50487 0.50633 0.50993 Eigenvalues --- 0.52373 0.53081 0.53557 0.54709 0.55499 Eigenvalues --- 0.58693 0.64665 1.25630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.55397589D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.95269205D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 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2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 -0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00008 -0.00008 -3.09286 D80 0.04894 -0.00000 0.00000 -0.00008 -0.00008 0.04886 D81 0.05842 -0.00000 0.00000 -0.00008 -0.00008 0.05834 D82 -3.08305 -0.00000 0.00000 -0.00008 -0.00008 -3.08313 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.585599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177838 5.329228 7.730228 2 9 0 -0.352474 7.442768 1.382460 3 9 0 2.911011 10.177852 4.807652 4 8 0 2.682644 5.922034 5.015286 5 1 0 1.733434 5.730342 4.977674 6 7 0 5.247895 6.055622 1.650985 7 7 0 4.962063 8.134413 2.519940 8 7 0 4.760495 7.181968 3.475026 9 7 0 1.860825 7.715369 8.756006 10 7 0 -0.062204 9.163216 15.993525 11 6 0 5.250021 7.406140 1.452426 12 6 0 4.932713 5.954871 2.932705 13 6 0 4.388218 7.547659 4.827107 14 6 0 2.872760 7.325375 5.117550 15 6 0 1.983339 8.111506 4.084758 16 6 0 1.174384 7.414384 3.177100 17 6 0 0.426992 8.132304 2.250380 18 6 0 0.410605 9.531565 2.233930 19 6 0 1.240613 10.206244 3.112167 20 6 0 2.017299 9.506966 3.996675 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178762 7.114525 7.595244 23 6 0 1.753553 5.487967 9.367567 24 6 0 1.629727 6.834934 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077087 6.424791 12.166340 27 6 0 0.734907 6.895688 13.427224 28 6 0 0.578263 8.275888 13.638739 29 6 0 0.769239 9.174222 12.574594 30 6 0 1.110864 8.693123 11.318224 31 6 0 0.224914 8.765772 14.938108 32 1 0 5.475515 7.864062 0.499089 33 1 0 4.818632 5.044459 3.501852 34 1 0 1.149752 6.332840 3.137410 35 1 0 -0.289876 10.037258 1.571076 36 1 0 2.519135 8.914713 6.591570 37 1 0 1.607363 4.609551 9.979816 38 1 0 1.197130 5.356365 12.027525 39 1 0 0.589764 6.202766 14.248174 40 1 0 0.648757 10.239227 12.738164 41 1 0 1.258666 9.380726 10.494344 42 1 0 4.640089 8.596548 4.962887 43 1 0 4.957700 6.938598 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152880 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849095 5.775848 5.693711 4.232833 4.850165 7 N 6.539730 5.478736 3.689997 4.039445 4.716360 8 N 5.311262 5.530760 3.764545 2.877029 3.678079 9 N 2.616559 7.703388 4.770347 4.228998 4.269936 10 N 9.380795 14.714871 11.618659 11.771201 11.677239 11 C 7.291274 5.603052 4.940738 4.635512 5.253766 12 C 5.567495 5.705287 5.043438 3.066110 3.803643 13 C 4.270284 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479656 2.555326 16 C 5.107423 2.356445 3.648470 2.807291 2.527963 17 C 6.399330 1.355107 4.110262 4.197376 3.861909 18 C 7.140871 2.381253 3.646062 5.091839 4.871068 19 C 6.781604 3.628583 2.380274 4.904668 4.874082 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850441 2.893987 2.408321 2.696362 22 C 1.790392 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486373 6.642857 4.471462 4.396625 24 C 2.575517 8.617264 6.099991 4.932266 4.896267 25 C 4.011060 9.847833 7.101513 6.395432 6.336177 26 C 4.700106 10.925749 8.461621 7.346302 7.251895 27 C 6.082072 12.106116 9.476552 8.689211 8.587781 28 C 6.793522 12.319771 9.329913 9.183300 9.101005 29 C 6.343186 11.380687 8.119104 8.448727 8.396617 30 C 5.032687 10.120482 6.916105 7.062327 7.026254 31 C 8.220539 13.632289 10.575217 10.610828 10.521393 32 H 8.342028 5.909594 5.522139 5.653993 6.213988 33 H 4.993402 6.081452 5.629907 2.760990 3.488113 34 H 4.812294 2.562903 4.547072 2.458646 2.022439 35 H 8.135742 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127609 2.220687 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127719 38 H 4.407867 10.957727 8.849333 7.190149 7.080105 39 H 6.765255 12.959631 10.502997 9.471282 9.352719 40 H 7.178133 11.737745 8.247095 9.078419 9.040562 41 H 4.989975 9.453989 5.975293 6.634029 6.632071 42 H 4.939255 6.251109 2.348261 3.314719 4.082156 43 H 3.891807 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416628 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430351 2.506391 3.796639 11.413961 15 C 4.561495 3.364815 2.991389 4.689615 12.128853 16 C 4.557274 3.911114 3.605963 5.629031 12.994165 17 C 5.283274 4.543076 4.602406 6.674794 13.790436 18 C 5.985096 4.769655 5.097300 6.923813 13.772643 19 C 5.951556 4.300280 4.654834 6.200164 12.989019 20 C 5.277385 3.568793 3.633574 5.087782 12.180595 21 C 5.814066 4.650139 3.794542 2.386653 9.960316 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011754 6.828863 2.312322 7.791518 24 C 8.901532 8.063347 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318331 10.538922 9.469939 3.729640 4.841931 27 C 12.639326 11.763168 10.739346 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079393 2.596645 29 C 12.211030 10.943356 10.134166 4.231008 3.518594 30 C 10.840985 9.620483 8.781751 2.843134 4.843089 31 C 14.461081 13.306016 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014698 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029563 34 H 4.368191 4.261532 3.724577 5.829720 13.219665 35 H 6.821049 5.666041 6.106058 7.851108 14.450702 36 H 6.326919 4.811957 4.211762 2.560582 9.753042 37 H 9.204022 8.906650 7.672800 3.347845 7.725802 38 H 11.161104 10.596530 9.443285 4.087571 5.639786 39 H 13.431642 12.664902 11.593729 5.836735 3.497938 40 H 12.711418 11.289240 10.585789 4.867910 3.501520 41 H 10.255499 8.880291 8.146666 2.481498 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991587 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831071 2.579234 1.573445 0.000000 16 C 4.425538 4.039176 3.615109 2.580262 1.401510 17 C 4.942231 5.050575 4.761580 3.854034 2.405741 18 C 5.343044 5.807796 5.146053 4.386883 2.813472 19 C 5.164365 5.633647 4.462791 3.871029 2.426005 20 C 4.619217 4.716890 3.185869 2.597597 1.398650 21 C 5.724975 4.674807 2.502861 1.484638 2.454752 22 C 6.874001 5.537898 3.568176 2.581677 3.654541 23 C 8.863077 7.192531 5.639110 4.763542 5.902866 24 C 9.067853 7.623205 5.684941 4.818056 5.814723 25 C 10.432742 9.049770 7.005348 6.189095 7.091685 26 C 11.539687 10.017320 8.129499 7.329456 8.305316 27 C 12.807912 11.342030 9.366630 8.591026 9.503603 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120485 10.984751 8.704382 7.965584 8.641801 30 C 10.776035 9.613610 7.361232 6.589641 7.309071 31 C 14.455584 13.198266 11.002237 10.272740 11.014323 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405801 4.217279 34 H 4.561069 3.807304 3.849484 2.806214 2.180823 35 H 6.134110 6.767226 6.219678 5.471201 3.898028 36 H 6.012015 5.288980 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551034 5.711267 6.867078 38 H 11.509137 9.850307 8.175013 7.377838 8.443724 39 H 13.671038 12.122810 10.246633 9.478429 10.434576 40 H 12.512629 11.526274 9.154939 8.456386 9.010535 41 H 10.078998 9.078188 6.728433 5.978267 6.574106 42 H 3.756650 3.344506 1.087218 2.182488 2.839841 43 H 4.117516 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369155 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141022 5.526013 4.324297 23 C 6.509101 7.707569 8.309210 7.852086 6.713299 24 C 6.610695 7.702135 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490771 7.467095 26 C 9.044070 10.082881 10.428280 9.813469 8.782211 27 C 10.272645 11.249261 11.504036 10.845087 9.869070 28 C 10.513965 11.390269 11.474952 10.722579 9.826280 29 C 9.569434 10.382298 10.353050 9.530203 8.674622 30 C 8.241184 9.110872 9.149741 8.345402 7.422199 31 C 11.876407 12.705138 12.728592 11.956566 11.112018 32 H 5.086618 5.350380 5.607456 5.499854 5.185702 33 H 4.359192 5.512483 6.416577 6.292702 5.292097 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964587 4.882126 4.880106 3.925418 2.708520 37 H 7.370991 8.575969 9.255118 8.866909 7.742784 38 H 9.086583 10.192719 10.675460 10.149228 9.077154 39 H 11.152511 12.153052 12.468163 11.851670 10.865028 40 H 9.983485 10.699622 10.530737 9.644231 8.878216 41 H 7.577313 8.379331 8.305204 7.428213 6.543024 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012038 4.415896 3.788333 2.428682 28 C 7.444335 6.358789 5.234188 4.281443 2.805663 29 C 6.493966 5.569832 4.984212 3.769657 2.428698 30 C 5.125013 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860395 9.907004 10.068041 11.413892 33 H 4.677297 5.292443 6.633101 7.236827 8.683987 34 H 3.900066 4.641355 6.316109 6.645579 8.018839 35 H 6.055597 7.136325 9.255102 8.987700 10.027560 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237684 2.944954 38 H 6.232712 4.868249 2.720718 2.752450 2.169527 39 H 8.183634 6.900558 5.068104 4.663199 3.411362 40 H 6.972308 6.209211 5.929246 4.636920 3.411843 41 H 4.494651 3.793024 4.082660 2.679156 2.152291 42 H 2.708190 3.896643 6.115274 5.920251 7.114527 43 H 2.762208 3.465097 5.203452 5.370449 6.685028 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551590 13.803905 14.028653 13.026257 11.695778 33 H 9.538230 10.891138 11.453356 10.759516 9.389142 34 H 9.029691 10.313543 10.694856 9.862996 8.514586 35 H 11.277327 12.308041 12.226389 11.088009 9.938595 36 H 6.273538 7.347523 7.337417 6.239075 4.936962 37 H 2.890878 4.227555 5.280984 5.317099 4.325900 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324737 9.475673 9.584972 8.558930 7.270150 43 H 7.702356 8.952927 9.309844 8.492781 7.165683 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084326 5.293167 3.905564 0.000000 35 H 13.437232 6.253933 7.399513 4.271843 0.000000 36 H 8.657386 6.852910 5.460120 4.524654 5.861399 37 H 6.615889 10.744237 7.243302 7.070902 10.186581 38 H 4.587020 12.549820 9.268208 8.943707 11.552457 39 H 2.679201 14.685633 11.606397 11.125628 13.273504 40 H 2.681504 13.369142 11.387841 10.377154 11.208285 41 H 4.603677 10.953868 8.965017 7.964041 9.080404 42 H 10.909970 4.599996 3.844976 4.543038 6.155045 43 H 10.686282 5.144259 2.780661 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630170 2.217912 0.000000 39 H 8.348696 4.668268 2.452870 0.000000 40 H 6.559975 6.341976 4.964681 4.310061 0.000000 41 H 4.127663 4.811491 4.306961 4.963678 2.478656 42 H 2.693007 7.089652 8.500699 10.409222 8.892922 43 H 3.312478 6.035288 7.669818 9.776356 9.020955 41 42 43 41 H 0.000000 42 H 6.530389 0.000000 43 H 6.653062 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595818694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000070 -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 3.89D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 947 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2541 1390. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000204 -0.000000106 -0.000000159 2 9 -0.000000660 0.000000798 0.000000308 3 9 0.000000232 0.000000152 0.000000238 4 8 -0.000000530 0.000000075 -0.000000188 5 1 -0.000000377 0.000000234 -0.000000086 6 7 -0.000000785 0.000000049 -0.000000430 7 7 -0.000000434 -0.000000071 -0.000000328 8 7 -0.000000501 -0.000000036 -0.000000232 9 7 0.000000250 -0.000000172 0.000000049 10 7 0.000001270 -0.000000456 0.000000421 11 6 -0.000000677 0.000000123 -0.000000486 12 6 -0.000000683 -0.000000065 -0.000000525 13 6 -0.000000245 -0.000000176 -0.000000260 14 6 -0.000000160 0.000000049 -0.000000118 15 6 -0.000000239 0.000000268 0.000000128 16 6 -0.000000516 0.000000487 0.000000030 17 6 -0.000000506 0.000000509 0.000000186 18 6 -0.000000280 0.000000646 0.000000359 19 6 -0.000000025 0.000000468 0.000000405 20 6 -0.000000340 0.000000198 0.000000014 21 6 -0.000000054 -0.000000046 -0.000000018 22 6 0.000000009 0.000000036 -0.000000066 23 6 0.000000018 -0.000000105 -0.000000094 24 6 0.000000201 -0.000000194 -0.000000033 25 6 0.000000458 -0.000000258 0.000000133 26 6 0.000000487 -0.000000310 -0.000000037 27 6 0.000000695 -0.000000406 0.000000149 28 6 0.000000883 -0.000000357 0.000000244 29 6 0.000000865 -0.000000232 0.000000243 30 6 0.000000673 -0.000000256 0.000000204 31 6 0.000001099 -0.000000417 0.000000349 32 1 -0.000000722 0.000000108 -0.000000371 33 1 -0.000000739 -0.000000027 -0.000000512 34 1 -0.000000604 0.000000464 0.000000053 35 1 -0.000000337 0.000000742 0.000000496 36 1 0.000000150 -0.000000009 0.000000036 37 1 -0.000000014 -0.000000160 -0.000000196 38 1 0.000000327 -0.000000269 -0.000000061 39 1 0.000000691 -0.000000395 0.000000071 40 1 0.000001028 -0.000000299 0.000000403 41 1 0.000000647 -0.000000186 0.000000260 42 1 -0.000000083 -0.000000170 -0.000000199 43 1 -0.000000264 -0.000000227 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000401 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 0.000000029 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -3.73D-11 DEPred=-9.59D-12 R= 3.89D+00 Trust test= 3.89D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00344 0.00408 0.00520 0.00838 Eigenvalues --- 0.01226 0.01466 0.01485 0.01621 0.01736 Eigenvalues --- 0.01759 0.01790 0.01952 0.02013 0.02018 Eigenvalues --- 0.02019 0.02063 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02139 0.02160 0.02168 0.02239 Eigenvalues --- 0.02268 0.02323 0.02397 0.02431 0.02453 Eigenvalues --- 0.02510 0.03749 0.04637 0.04807 0.05479 Eigenvalues --- 0.05766 0.06347 0.06442 0.07222 0.07598 Eigenvalues --- 0.07832 0.08160 0.09479 0.12413 0.12924 Eigenvalues --- 0.14972 0.15378 0.15793 0.15927 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16104 Eigenvalues --- 0.16244 0.17302 0.19107 0.19789 0.22042 Eigenvalues --- 0.22631 0.22782 0.23076 0.23235 0.23768 Eigenvalues --- 0.24002 0.24096 0.24420 0.24589 0.24917 Eigenvalues --- 0.25084 0.25098 0.25369 0.25748 0.25914 Eigenvalues --- 0.26566 0.28076 0.31114 0.33038 0.33550 Eigenvalues --- 0.34430 0.34631 0.35025 0.35109 0.35291 Eigenvalues --- 0.35385 0.35405 0.35481 0.35574 0.35723 Eigenvalues --- 0.35912 0.35984 0.36250 0.36606 0.38779 Eigenvalues --- 0.39074 0.39967 0.40397 0.41345 0.41962 Eigenvalues --- 0.42437 0.42698 0.44145 0.44796 0.44965 Eigenvalues --- 0.45391 0.45904 0.46108 0.46115 0.48047 Eigenvalues --- 0.48277 0.49630 0.50501 0.50620 0.50995 Eigenvalues --- 0.52367 0.53087 0.53573 0.54717 0.55508 Eigenvalues --- 0.58679 0.64653 1.25633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.71316696D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53562 0.46438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 0.00000 -0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 -0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 -0.00000 0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 -0.00000 0.00000 -0.00000 2.61602 R32 2.04844 0.00000 -0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 -0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 -0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 -0.00000 0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 -0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 -0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 0.00000 2.04704 A1 1.55041 0.00000 -0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.139776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177827 5.329229 7.730226 2 9 0 -0.352474 7.442787 1.382456 3 9 0 2.911025 10.177850 4.807654 4 8 0 2.682635 5.922034 5.015284 5 1 0 1.733424 5.730347 4.977672 6 7 0 5.247894 6.055612 1.650988 7 7 0 4.962065 8.134403 2.519942 8 7 0 4.760494 7.181959 3.475028 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062202 9.163213 15.993527 11 6 0 5.250022 7.406130 1.452428 12 6 0 4.932711 5.954862 2.932707 13 6 0 4.388217 7.547650 4.827109 14 6 0 2.872757 7.325374 5.117549 15 6 0 1.983341 8.111510 4.084757 16 6 0 1.174383 7.414393 3.177098 17 6 0 0.426996 8.132318 2.250378 18 6 0 0.410616 9.531580 2.233929 19 6 0 1.240627 10.206253 3.112168 20 6 0 2.017308 9.506971 3.996676 21 6 0 2.518054 7.838147 6.464917 22 6 0 2.178757 7.114525 7.595242 23 6 0 1.753544 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077127 6.424794 12.166349 27 6 0 0.734948 6.895690 13.427233 28 6 0 0.578264 8.275887 13.638740 29 6 0 0.769199 9.174218 12.574586 30 6 0 1.110823 8.693120 11.318215 31 6 0 0.224916 8.765769 14.938109 32 1 0 5.475519 7.864051 0.499091 33 1 0 4.818628 5.044450 3.501854 34 1 0 1.149745 6.332850 3.137408 35 1 0 -0.289861 10.037276 1.571075 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607348 4.609552 9.979814 38 1 0 1.197204 5.356370 12.027541 39 1 0 0.589837 6.202770 14.248191 40 1 0 0.648687 10.239221 12.738149 41 1 0 1.258595 9.380722 10.494328 42 1 0 4.640094 8.596538 4.962890 43 1 0 4.957695 6.938586 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849094 5.775854 5.693711 4.232835 4.850168 7 N 6.539728 5.478734 3.689996 4.039444 4.716359 8 N 5.311261 5.530762 3.764544 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269935 10 N 9.380794 14.714873 11.618663 11.771202 11.677239 11 C 7.291273 5.603053 4.940737 4.635511 5.253766 12 C 5.567494 5.705293 5.043439 3.066113 3.803646 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527965 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716665 4.206047 2.886540 2.994319 23 C 1.698850 8.486376 6.642857 4.471462 4.396625 24 C 2.575517 8.617267 6.099991 4.932267 4.896267 25 C 4.011059 9.847835 7.101514 6.395432 6.336177 26 C 4.700105 10.925768 8.461620 7.346302 7.251901 27 C 6.082072 12.106133 9.476552 8.689211 8.587786 28 C 6.793522 12.319773 9.329916 9.183300 9.101004 29 C 6.343185 11.380675 8.119109 8.448727 8.396611 30 C 5.032686 10.120468 6.916109 7.062327 7.026247 31 C 8.220538 13.632292 10.575220 10.610828 10.521392 32 H 8.342027 5.909593 5.522138 5.653992 6.213988 33 H 4.993402 6.081460 5.629908 2.760995 3.488119 34 H 4.812295 2.562904 4.547072 2.458646 2.022440 35 H 8.135744 2.602090 4.554215 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261894 7.710821 5.246466 5.127719 38 H 4.407865 10.957758 8.849329 7.190149 7.080117 39 H 6.765254 12.959658 10.502996 9.471283 9.352727 40 H 7.178132 11.737722 8.247102 9.078419 9.040553 41 H 4.989974 9.453959 5.975300 6.634029 6.632058 42 H 4.939253 6.251110 2.348261 3.314719 4.082156 43 H 3.891804 6.758545 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580457 12 C 1.323743 2.218476 1.352605 6.815181 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389832 3.430349 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689615 12.128855 16 C 4.557279 3.911112 3.605964 5.629031 12.994167 17 C 5.283279 4.543074 4.602408 6.674795 13.790439 18 C 5.985101 4.769653 5.097301 6.923813 13.772646 19 C 5.951559 4.300278 4.654834 6.200164 12.989023 20 C 5.277387 3.568792 3.633574 5.087783 12.180598 21 C 5.814067 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877553 4.862724 1.345164 8.930296 23 C 8.489892 8.011751 6.828861 2.312322 7.791516 24 C 8.901531 8.063345 7.018164 1.345298 6.878061 25 C 10.325228 9.372767 8.383132 2.446082 5.402306 26 C 11.318322 10.538912 9.469929 3.729640 4.841931 27 C 12.639319 11.763160 10.739337 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079394 2.596645 29 C 12.211036 10.943363 10.134174 4.231009 3.518594 30 C 10.840992 9.620491 8.781759 2.843135 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029562 34 H 4.368196 4.261531 3.724578 5.829719 13.219666 35 H 6.821054 5.666039 6.106059 7.851108 14.450706 36 H 6.326920 4.811956 4.211762 2.560583 9.753044 37 H 9.204021 8.906648 7.672799 3.347844 7.725799 38 H 11.161089 10.596513 9.443267 4.087569 5.639787 39 H 13.431630 12.664889 11.593715 5.836735 3.497938 40 H 12.711429 11.289253 10.585802 4.867912 3.501520 41 H 10.255513 8.880306 8.146682 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241550 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619217 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537899 3.568175 2.581677 3.654541 23 C 8.863075 7.192530 5.639108 4.763542 5.902867 24 C 9.067852 7.623204 5.684939 4.818056 5.814724 25 C 10.432741 9.049769 7.005346 6.189095 7.091686 26 C 11.539679 10.017311 8.129488 7.329455 8.305321 27 C 12.807904 11.342022 9.366620 8.591025 9.503608 28 C 13.080062 11.788449 9.627613 8.875746 9.658150 29 C 12.120491 10.984758 8.704390 7.965587 8.641798 30 C 10.776042 9.613617 7.361241 6.589643 7.309068 31 C 14.455584 13.198266 11.002237 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328667 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849485 2.806214 2.180823 35 H 6.134111 6.767231 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911295 2.196310 2.686320 37 H 9.685362 7.907567 6.551032 5.711267 6.867079 38 H 11.509122 9.850290 8.174993 7.377835 8.443733 39 H 13.671027 12.122797 10.246619 9.478428 10.434584 40 H 12.512641 11.526287 9.154954 8.456390 9.010529 41 H 10.079012 9.078203 6.728452 5.978271 6.574097 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540781 5.715955 6.141022 5.526014 4.324297 23 C 6.509103 7.707572 8.309212 7.852088 6.713300 24 C 6.610697 7.702137 8.074538 7.452028 6.352282 25 C 7.919208 8.922280 9.174648 8.490774 7.467097 26 C 9.044081 10.082896 10.428294 9.813479 8.782216 27 C 10.272655 11.249275 11.504050 10.845097 9.869076 28 C 10.513967 11.390272 11.474955 10.722582 9.826282 29 C 9.569427 10.382289 10.353042 9.530199 8.674620 30 C 8.241176 9.110861 9.149730 8.345396 7.422197 31 C 11.876409 12.705141 12.728596 11.956569 11.112021 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406293 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370993 8.575972 9.255121 8.866911 7.742785 38 H 9.086602 10.192744 10.675483 10.149243 9.077161 39 H 11.152526 12.153074 12.468184 11.851685 10.865035 40 H 9.983471 10.699604 10.530720 9.644221 8.878213 41 H 7.577295 8.379307 8.305181 7.428198 6.543017 42 H 4.074024 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907002 10.068040 11.413891 33 H 4.677299 5.292444 6.633100 7.236827 8.683986 34 H 3.900065 4.641355 6.316111 6.645580 8.018840 35 H 6.055596 7.136325 9.255104 8.987703 10.027563 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793025 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114525 43 H 2.762208 3.465096 5.203448 5.370446 6.685025 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551582 13.803898 14.028653 13.026264 11.695784 33 H 9.538221 10.891129 11.453355 10.759523 9.389149 34 H 9.029701 10.313552 10.694857 9.862987 8.514576 35 H 11.277345 12.308057 12.226392 11.087999 9.938582 36 H 6.273537 7.347523 7.337419 6.239080 4.936967 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324724 9.475661 9.584971 8.558940 7.270161 43 H 7.702339 8.952912 9.309842 8.492792 7.165696 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084327 5.293167 3.905573 0.000000 35 H 13.437236 6.253932 7.399519 4.271843 0.000000 36 H 8.657388 6.852909 5.460122 4.524652 5.861397 37 H 6.615887 10.744236 7.243302 7.070903 10.186583 38 H 4.587020 12.549805 9.268191 8.943726 11.552486 39 H 2.679201 14.685622 11.606384 11.125643 13.273529 40 H 2.681504 13.369154 11.387853 10.377139 11.208264 41 H 4.603677 10.953881 8.965032 7.964022 9.080376 42 H 10.909970 4.599997 3.844975 4.543039 6.155046 43 H 10.686280 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630166 2.217914 0.000000 39 H 8.348694 4.668267 2.452870 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127670 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500675 10.409204 8.892940 43 H 3.312478 6.035285 7.669788 9.776333 9.020975 41 42 43 41 H 0.000000 42 H 6.530413 0.000000 43 H 6.653088 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098772 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594838596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.55D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2721 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000197 -0.000000070 -0.000000185 2 9 -0.000000677 0.000000781 0.000000278 3 9 0.000000064 0.000000060 0.000000111 4 8 -0.000000445 0.000000085 -0.000000201 5 1 -0.000000462 0.000000222 -0.000000104 6 7 -0.000000824 0.000000034 -0.000000480 7 7 -0.000000445 0.000000019 -0.000000291 8 7 -0.000000459 -0.000000061 -0.000000349 9 7 0.000000229 -0.000000131 0.000000062 10 7 0.000001280 -0.000000468 0.000000390 11 6 -0.000000671 0.000000053 -0.000000378 12 6 -0.000000681 -0.000000041 -0.000000468 13 6 -0.000000249 -0.000000107 -0.000000259 14 6 -0.000000257 0.000000036 -0.000000103 15 6 -0.000000259 0.000000288 0.000000068 16 6 -0.000000466 0.000000430 0.000000099 17 6 -0.000000491 0.000000580 0.000000247 18 6 -0.000000313 0.000000613 0.000000354 19 6 -0.000000078 0.000000470 0.000000364 20 6 -0.000000070 0.000000267 0.000000190 21 6 -0.000000023 -0.000000003 -0.000000006 22 6 0.000000023 -0.000000054 -0.000000052 23 6 0.000000018 -0.000000137 -0.000000125 24 6 0.000000244 -0.000000163 -0.000000005 25 6 0.000000458 -0.000000236 0.000000080 26 6 0.000000473 -0.000000289 0.000000014 27 6 0.000000682 -0.000000379 0.000000106 28 6 0.000000890 -0.000000356 0.000000225 29 6 0.000000882 -0.000000278 0.000000280 30 6 0.000000667 -0.000000245 0.000000218 31 6 0.000001093 -0.000000404 0.000000363 32 1 -0.000000723 0.000000105 -0.000000369 33 1 -0.000000733 -0.000000055 -0.000000529 34 1 -0.000000609 0.000000443 0.000000016 35 1 -0.000000324 0.000000769 0.000000483 36 1 0.000000135 -0.000000023 0.000000066 37 1 -0.000000022 -0.000000177 -0.000000188 38 1 0.000000313 -0.000000296 -0.000000068 39 1 0.000000686 -0.000000406 0.000000076 40 1 0.000001034 -0.000000288 0.000000404 41 1 0.000000657 -0.000000180 0.000000260 42 1 -0.000000102 -0.000000160 -0.000000211 43 1 -0.000000247 -0.000000249 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000399 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 0.000000007 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 3.59D-11 DEPred=-6.14D-12 R=-5.85D+00 Trust test=-5.85D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00343 0.00408 0.00512 0.00846 Eigenvalues --- 0.01229 0.01467 0.01485 0.01621 0.01736 Eigenvalues --- 0.01759 0.01790 0.01952 0.02014 0.02018 Eigenvalues --- 0.02021 0.02067 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02137 0.02160 0.02168 0.02238 Eigenvalues --- 0.02261 0.02322 0.02397 0.02431 0.02454 Eigenvalues --- 0.02509 0.03745 0.04637 0.04808 0.05479 Eigenvalues --- 0.05768 0.06368 0.06466 0.07229 0.07600 Eigenvalues --- 0.07834 0.08160 0.09483 0.12415 0.12924 Eigenvalues --- 0.14962 0.15418 0.15792 0.15926 0.15985 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16104 Eigenvalues --- 0.16249 0.17292 0.19097 0.19848 0.22043 Eigenvalues --- 0.22643 0.22777 0.23076 0.23232 0.23768 Eigenvalues --- 0.23998 0.24098 0.24416 0.24582 0.24915 Eigenvalues --- 0.25085 0.25099 0.25373 0.25744 0.25904 Eigenvalues --- 0.26577 0.28092 0.31130 0.33039 0.33551 Eigenvalues --- 0.34431 0.34634 0.35025 0.35109 0.35292 Eigenvalues --- 0.35385 0.35405 0.35480 0.35574 0.35721 Eigenvalues --- 0.35911 0.35983 0.36263 0.36606 0.38797 Eigenvalues --- 0.39082 0.39965 0.40389 0.41347 0.41962 Eigenvalues --- 0.42428 0.42709 0.44147 0.44778 0.44966 Eigenvalues --- 0.45385 0.45904 0.46109 0.46116 0.48073 Eigenvalues --- 0.48253 0.49627 0.50492 0.50630 0.50999 Eigenvalues --- 0.52369 0.53083 0.53580 0.54719 0.55516 Eigenvalues --- 0.58692 0.64669 1.25632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.09230360D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.73897689D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78509 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 -0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 -0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 -0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 -0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 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0.01024 D27 -3.08598 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 -0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 0.12300 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07980 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04624 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09283 -0.00000 0.00000 -0.00001 -0.00001 -3.09284 D80 0.04889 -0.00000 0.00000 -0.00001 -0.00001 0.04888 D81 0.05837 -0.00000 0.00000 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0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.236636D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177831 5.329228 7.730227 2 9 0 -0.352475 7.442780 1.382458 3 9 0 2.911020 10.177851 4.807653 4 8 0 2.682639 5.922034 5.015285 5 1 0 1.733428 5.730345 4.977673 6 7 0 5.247895 6.055616 1.650986 7 7 0 4.962064 8.134407 2.519941 8 7 0 4.760494 7.181963 3.475027 9 7 0 1.860823 7.715369 8.756005 10 7 0 -0.062203 9.163214 15.993526 11 6 0 5.250021 7.406134 1.452427 12 6 0 4.932712 5.954865 2.932706 13 6 0 4.388217 7.547654 4.827108 14 6 0 2.872758 7.325375 5.117549 15 6 0 1.983340 8.111508 4.084758 16 6 0 1.174383 7.414389 3.177099 17 6 0 0.426994 8.132313 2.250379 18 6 0 0.410612 9.531574 2.233929 19 6 0 1.240622 10.206249 3.112168 20 6 0 2.017305 9.506969 3.996676 21 6 0 2.518055 7.838147 6.464917 22 6 0 2.178759 7.114525 7.595243 23 6 0 1.753548 5.487968 9.367566 24 6 0 1.629724 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077111 6.424793 12.166345 27 6 0 0.734932 6.895689 13.427229 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769214 9.174219 12.574589 30 6 0 1.110839 8.693121 11.318219 31 6 0 0.224915 8.765770 14.938108 32 1 0 5.475517 7.864056 0.499090 33 1 0 4.818630 5.044453 3.501852 34 1 0 1.149747 6.332846 3.137409 35 1 0 -0.289867 10.037269 1.571076 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607354 4.609552 9.979815 38 1 0 1.197174 5.356368 12.027535 39 1 0 0.589808 6.202769 14.248185 40 1 0 0.648715 10.239223 12.738155 41 1 0 1.258623 9.380723 10.494335 42 1 0 4.640092 8.596541 4.962889 43 1 0 4.957697 6.938591 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849095 5.775852 5.693711 4.232834 4.850167 7 N 6.539729 5.478735 3.689995 4.039445 4.716359 8 N 5.311261 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269935 10 N 9.380795 14.714872 11.618662 11.771201 11.677239 11 C 7.291273 5.603053 4.940737 4.635511 5.253766 12 C 5.567495 5.705292 5.043438 3.066112 3.803645 13 C 4.270283 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527964 17 C 6.399331 1.355107 4.110263 4.197376 3.861910 18 C 7.140872 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716665 4.206047 2.886540 2.994319 23 C 1.698850 8.486375 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932267 4.896267 25 C 4.011060 9.847834 7.101514 6.395432 6.336177 26 C 4.700106 10.925760 8.461620 7.346302 7.251898 27 C 6.082072 12.106125 9.476552 8.689211 8.587784 28 C 6.793522 12.319772 9.329915 9.183300 9.101004 29 C 6.343185 11.380679 8.119107 8.448727 8.396613 30 C 5.032686 10.120473 6.916107 7.062327 7.026250 31 C 8.220539 13.632290 10.575219 10.610828 10.521392 32 H 8.342027 5.909594 5.522138 5.653993 6.213989 33 H 4.993402 6.081458 5.629908 2.760994 3.488118 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554215 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261892 7.710821 5.246466 5.127718 38 H 4.407866 10.957745 8.849331 7.190148 7.080112 39 H 6.765254 12.959646 10.502997 9.471283 9.352724 40 H 7.178132 11.737730 8.247100 9.078419 9.040556 41 H 4.989975 9.453970 5.975297 6.634029 6.632063 42 H 4.939253 6.251110 2.348261 3.314719 4.082156 43 H 3.891805 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580457 12 C 1.323743 2.218476 1.352605 6.815181 14.346697 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389832 3.430350 2.506391 3.796639 11.413961 15 C 4.561497 3.364813 2.991390 4.689615 12.128854 16 C 4.557278 3.911113 3.605964 5.629031 12.994165 17 C 5.283278 4.543074 4.602407 6.674794 13.790437 18 C 5.985099 4.769653 5.097301 6.923813 13.772645 19 C 5.951558 4.300278 4.654834 6.200164 12.989021 20 C 5.277386 3.568792 3.633574 5.087783 12.180597 21 C 5.814067 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877553 4.862724 1.345164 8.930296 23 C 8.489893 8.011752 6.828862 2.312322 7.791517 24 C 8.901532 8.063346 7.018164 1.345298 6.878061 25 C 10.325229 9.372767 8.383132 2.446082 5.402306 26 C 11.318326 10.538916 9.469933 3.729640 4.841931 27 C 12.639322 11.763163 10.739341 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079394 2.596645 29 C 12.211034 10.943360 10.134171 4.231009 3.518594 30 C 10.840989 9.620488 8.781756 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029563 34 H 4.368195 4.261532 3.724578 5.829719 13.219665 35 H 6.821052 5.666040 6.106059 7.851108 14.450704 36 H 6.326919 4.811956 4.211762 2.560583 9.753044 37 H 9.204022 8.906649 7.672799 3.347844 7.725800 38 H 11.161095 10.596520 9.443274 4.087570 5.639787 39 H 13.431635 12.664894 11.593721 5.836735 3.497938 40 H 12.711425 11.289248 10.585797 4.867911 3.501520 41 H 10.255508 8.880300 8.146676 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241550 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039180 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343045 5.807799 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537899 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639108 4.763542 5.902866 24 C 9.067852 7.623205 5.684940 4.818056 5.814724 25 C 10.432742 9.049769 7.005347 6.189095 7.091685 26 C 11.539682 10.017315 8.129492 7.329455 8.305319 27 C 12.807907 11.342025 9.366624 8.591025 9.503606 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120489 10.984756 8.704387 7.965586 8.641799 30 C 10.776039 9.613615 7.361238 6.589643 7.309069 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217283 34 H 4.561071 3.807309 3.849484 2.806214 2.180823 35 H 6.134111 6.767229 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686320 37 H 9.685363 7.907567 6.551033 5.711266 6.867078 38 H 11.509128 9.850297 8.175001 7.377836 8.443729 39 H 13.671031 12.122802 10.246624 9.478428 10.434580 40 H 12.512636 11.526282 9.154949 8.456388 9.010531 41 H 10.079006 9.078197 6.728444 5.978270 6.574101 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540780 5.715955 6.141022 5.526013 4.324297 23 C 6.509102 7.707571 8.309211 7.852087 6.713300 24 C 6.610696 7.702136 8.074537 7.452027 6.352282 25 C 7.919206 8.922279 9.174647 8.490773 7.467096 26 C 9.044076 10.082889 10.428288 9.813475 8.782214 27 C 10.272650 11.249269 11.504044 10.845092 9.869073 28 C 10.513965 11.390270 11.474953 10.722581 9.826281 29 C 9.569430 10.382292 10.353045 9.530201 8.674621 30 C 8.241179 9.110865 9.149734 8.345399 7.422198 31 C 11.876408 12.705140 12.728594 11.956568 11.112020 32 H 5.086618 5.350379 5.607455 5.499853 5.185701 33 H 4.359197 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370992 8.575971 9.255119 8.866910 7.742784 38 H 9.086594 10.192734 10.675473 10.149237 9.077158 39 H 11.152520 12.153065 12.468175 11.851679 10.865032 40 H 9.983476 10.699610 10.530727 9.644224 8.878214 41 H 7.577302 8.379316 8.305190 7.428204 6.543020 42 H 4.074024 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805663 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182459 3.806722 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677299 5.292444 6.633101 7.236828 8.683987 34 H 3.900065 4.641354 6.316110 6.645579 8.018838 35 H 6.055596 7.136325 9.255103 8.987701 10.027561 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972310 6.209212 5.929245 4.636920 3.411843 41 H 4.494654 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114525 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551585 13.803901 14.028653 13.026261 11.695782 33 H 9.538225 10.891133 11.453356 10.759521 9.389147 34 H 9.029696 10.313547 10.694856 9.862990 8.514579 35 H 11.277337 12.308050 12.226390 11.088002 9.938586 36 H 6.273537 7.347523 7.337418 6.239078 4.936965 37 H 2.890878 4.227554 5.280983 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324729 9.475666 9.584971 8.558936 7.270157 43 H 7.702346 8.952918 9.309843 8.492788 7.165691 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873942 4.171120 0.000000 34 H 12.084326 5.293167 3.905570 0.000000 35 H 13.437234 6.253932 7.399517 4.271843 0.000000 36 H 8.657388 6.852909 5.460121 4.524653 5.861398 37 H 6.615888 10.744237 7.243302 7.070902 10.186582 38 H 4.587020 12.549811 9.268198 8.943718 11.552474 39 H 2.679201 14.685627 11.606390 11.125636 13.273519 40 H 2.681504 13.369149 11.387849 10.377144 11.208272 41 H 4.603677 10.953876 8.965026 7.964029 9.080386 42 H 10.909970 4.599996 3.844975 4.543039 6.155046 43 H 10.686281 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630168 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559979 6.341974 4.964681 4.310061 0.000000 41 H 4.127668 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089650 8.500684 10.409211 8.892933 43 H 3.312478 6.035286 7.669800 9.776342 9.020967 41 42 43 41 H 0.000000 42 H 6.530404 0.000000 43 H 6.653078 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595237892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.55D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2707 2518. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000000068 -0.000000064 2 9 -0.000000679 0.000000767 0.000000270 3 9 0.000000177 0.000000158 0.000000213 4 8 -0.000000473 0.000000092 -0.000000189 5 1 -0.000000439 0.000000219 -0.000000109 6 7 -0.000000811 0.000000043 -0.000000492 7 7 -0.000000441 -0.000000025 -0.000000296 8 7 -0.000000475 -0.000000034 -0.000000311 9 7 0.000000243 -0.000000286 0.000000060 10 7 0.000001291 -0.000000484 0.000000349 11 6 -0.000000673 0.000000064 -0.000000390 12 6 -0.000000681 -0.000000035 -0.000000478 13 6 -0.000000247 -0.000000117 -0.000000255 14 6 -0.000000278 0.000000072 -0.000000055 15 6 -0.000000199 0.000000061 0.000000147 16 6 -0.000000456 0.000000473 0.000000095 17 6 -0.000000509 0.000000539 0.000000241 18 6 -0.000000436 0.000000336 0.000000228 19 6 -0.000000124 0.000001146 0.000000291 20 6 -0.000000053 -0.000000049 0.000000246 21 6 -0.000000056 -0.000000064 0.000000065 22 6 0.000000023 0.000000042 -0.000000034 23 6 0.000000038 -0.000000101 -0.000000205 24 6 0.000000254 -0.000000092 -0.000000118 25 6 0.000000463 -0.000000258 0.000000090 26 6 0.000000492 -0.000000280 -0.000000044 27 6 0.000000702 -0.000000446 0.000000097 28 6 0.000000896 -0.000000379 0.000000204 29 6 0.000000882 -0.000000233 0.000000213 30 6 0.000000673 -0.000000283 0.000000184 31 6 0.000001056 -0.000000352 0.000000498 32 1 -0.000000721 0.000000104 -0.000000372 33 1 -0.000000736 -0.000000059 -0.000000520 34 1 -0.000000609 0.000000458 0.000000022 35 1 -0.000000320 0.000000792 0.000000481 36 1 0.000000140 -0.000000058 0.000000051 37 1 -0.000000011 -0.000000123 -0.000000226 38 1 0.000000326 -0.000000267 -0.000000052 39 1 0.000000699 -0.000000400 0.000000089 40 1 0.000001014 -0.000000279 0.000000411 41 1 0.000000636 -0.000000190 0.000000274 42 1 -0.000000093 -0.000000166 -0.000000212 43 1 -0.000000250 -0.000000240 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001291 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000057 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 Trust test= 0.00D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00330 0.00408 0.00516 0.00836 Eigenvalues --- 0.01224 0.01467 0.01486 0.01622 0.01736 Eigenvalues --- 0.01759 0.01792 0.01952 0.02013 0.02017 Eigenvalues --- 0.02019 0.02064 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02140 0.02160 0.02168 0.02240 Eigenvalues --- 0.02275 0.02322 0.02397 0.02430 0.02453 Eigenvalues --- 0.02509 0.03748 0.04633 0.04801 0.05472 Eigenvalues --- 0.05766 0.06352 0.06443 0.07217 0.07583 Eigenvalues --- 0.07839 0.08159 0.09478 0.12497 0.13052 Eigenvalues --- 0.14920 0.15387 0.15792 0.15925 0.15984 Eigenvalues --- 0.15994 0.16004 0.16007 0.16034 0.16107 Eigenvalues --- 0.16242 0.17348 0.19070 0.19795 0.22041 Eigenvalues --- 0.22626 0.22776 0.23076 0.23255 0.23769 Eigenvalues --- 0.24007 0.24099 0.24409 0.24585 0.24915 Eigenvalues --- 0.25080 0.25095 0.25370 0.25749 0.25912 Eigenvalues --- 0.26565 0.28084 0.31104 0.33007 0.33557 Eigenvalues --- 0.34429 0.34628 0.35025 0.35097 0.35290 Eigenvalues --- 0.35385 0.35406 0.35474 0.35574 0.35719 Eigenvalues --- 0.35918 0.35985 0.36271 0.36601 0.38764 Eigenvalues --- 0.39079 0.39973 0.40358 0.41363 0.41961 Eigenvalues --- 0.42495 0.42750 0.44163 0.44764 0.44978 Eigenvalues --- 0.45381 0.45910 0.46108 0.46156 0.48020 Eigenvalues --- 0.48176 0.49647 0.50499 0.50619 0.50983 Eigenvalues --- 0.52374 0.53080 0.53645 0.54728 0.55484 Eigenvalues --- 0.58678 0.64638 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.79758006D-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= 7.24683848D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60926 R5 1.83134 -0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 -0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 -0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 -0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 -0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 -0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09575 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 -0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 -0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12049 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 0.00000 0.00000 0.00000 0.00000 1.79297 D21 -0.32295 -0.00000 0.00000 0.00000 0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 0.00000 0.00000 -2.39761 D23 -1.31911 0.00000 0.00000 0.00000 0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 0.00000 0.00000 2.84816 D25 0.77350 0.00000 0.00000 0.00000 0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00001 0.00001 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 -0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 -0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 -0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 -0.00000 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-3.11643 0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00596 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00001 -0.00001 0.06694 D72 -3.12631 0.00000 0.00000 -0.00001 -0.00001 -3.12632 D73 -3.07737 0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D79 -3.09284 0.00000 0.00000 0.00010 0.00010 -3.09274 D80 0.04888 0.00000 0.00000 0.00009 0.00009 0.04897 D81 0.05836 0.00000 0.00000 0.00010 0.00010 0.05846 D82 -3.08311 0.00000 0.00000 0.00010 0.00010 -3.08301 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00001 -0.00001 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.612280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177796 5.329231 7.730219 2 9 0 -0.352456 7.442825 1.382428 3 9 0 2.911039 10.177850 4.807659 4 8 0 2.682606 5.922036 5.015280 5 1 0 1.733393 5.730359 4.977662 6 7 0 5.247889 6.055588 1.651002 7 7 0 4.962080 8.134382 2.519955 8 7 0 4.760489 7.181940 3.475039 9 7 0 1.860812 7.715373 8.756004 10 7 0 -0.062182 9.163202 15.993538 11 6 0 5.250036 7.406106 1.452442 12 6 0 4.932694 5.954840 2.932718 13 6 0 4.388206 7.547635 4.827117 14 6 0 2.872742 7.325375 5.117548 15 6 0 1.983342 8.111521 4.084750 16 6 0 1.174385 7.414413 3.177082 17 6 0 0.427013 8.132348 2.250358 18 6 0 0.410647 9.531609 2.233911 19 6 0 1.240657 10.206274 3.112158 20 6 0 2.017323 9.506981 3.996672 21 6 0 2.518039 7.838149 6.464915 22 6 0 2.178738 7.114528 7.595239 23 6 0 1.753522 5.487971 9.367560 24 6 0 1.629713 6.834938 9.746587 25 6 0 1.268527 7.314005 11.095110 26 6 0 1.077221 6.424799 12.166370 27 6 0 0.735048 6.895692 13.427258 28 6 0 0.578274 8.275881 13.638746 29 6 0 0.769115 9.174208 12.574571 30 6 0 1.110735 8.693114 11.318199 31 6 0 0.224931 8.765761 14.938118 32 1 0 5.475546 7.864024 0.499108 33 1 0 4.818595 5.044430 3.501864 34 1 0 1.149736 6.332870 3.137390 35 1 0 -0.289819 10.037313 1.571051 36 1 0 2.519128 8.914714 6.591568 37 1 0 1.607316 4.609556 9.979808 38 1 0 1.197375 5.356382 12.027577 39 1 0 0.590013 6.202775 14.248232 40 1 0 0.648534 10.239205 12.738121 41 1 0 1.258434 9.380712 10.494296 42 1 0 4.640093 8.596520 4.962899 43 1 0 4.957674 6.938566 5.532868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152895 0.000000 3 F 5.708600 5.464702 0.000000 4 O 2.824385 4.972123 4.266994 0.000000 5 H 2.816908 4.495443 4.603903 0.969103 0.000000 6 N 6.849084 5.775849 5.693717 4.232834 4.850167 7 N 6.539722 5.478732 3.690003 4.039445 4.716361 8 N 5.311252 5.530758 3.764548 2.877029 3.678079 9 N 2.616560 7.703405 4.770346 4.228997 4.269940 10 N 9.380792 14.714907 11.618668 11.771200 11.677244 11 C 7.291266 5.603050 4.940744 4.635512 5.253767 12 C 5.567483 5.705288 5.043442 3.066111 3.803645 13 C 4.270274 5.860951 3.016692 2.363694 3.220743 14 C 3.360594 4.936275 2.869515 1.419848 1.965136 15 C 4.590032 3.633958 2.377591 2.479656 2.555326 16 C 5.107433 2.356445 3.648470 2.807292 2.527966 17 C 6.399343 1.355107 4.110263 4.197377 3.861912 18 C 7.140883 2.381253 3.646062 5.091839 4.871070 19 C 6.781613 3.628584 2.380275 4.904669 4.874085 20 C 5.605241 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850444 2.893985 2.408321 2.696362 22 C 1.790393 6.716676 4.206045 2.886539 2.994322 23 C 1.698850 8.486397 6.642854 4.471460 4.396631 24 C 2.575517 8.617289 6.099989 4.932265 4.896273 25 C 4.011058 9.847861 7.101514 6.395431 6.336183 26 C 4.700103 10.925830 8.461614 7.346300 7.251920 27 C 6.082069 12.106194 9.476549 8.689209 8.587803 28 C 6.793520 12.319804 9.329919 9.183299 9.101009 29 C 6.343184 11.380671 8.119117 8.448725 8.396605 30 C 5.032685 10.120459 6.916116 7.062325 7.026239 31 C 8.220536 13.632324 10.575224 10.610827 10.521398 32 H 8.342021 5.909592 5.522146 5.653993 6.213990 33 H 4.993388 6.081454 5.629910 2.760991 3.488115 34 H 4.812305 2.562904 4.547072 2.458647 2.022442 35 H 8.135756 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127609 2.220684 3.386374 3.655432 37 H 2.429820 9.261914 7.710818 5.246465 5.127725 38 H 4.407862 10.957847 8.849318 7.190145 7.080147 39 H 6.765251 12.959741 10.502990 9.471281 9.352752 40 H 7.178131 11.737695 8.247116 9.078418 9.040539 41 H 4.989974 9.453915 5.975314 6.634027 6.632037 42 H 4.939246 6.251106 2.348261 3.314719 4.082156 43 H 3.891791 6.758543 3.899693 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044143 6.977230 6.048245 0.000000 10 N 15.606488 14.416626 13.560839 7.627320 0.000000 11 C 1.365038 1.323967 2.093037 8.057574 15.580453 12 C 1.323743 2.218476 1.352605 6.815174 14.346685 13 C 3.612889 2.448795 1.449290 4.674614 12.128684 14 C 4.389832 3.430351 2.506391 3.796639 11.413963 15 C 4.561498 3.364816 2.991390 4.689622 12.128867 16 C 4.557276 3.911112 3.605962 5.629043 12.994187 17 C 5.283277 4.543074 4.602405 6.674809 13.790467 18 C 5.985100 4.769654 5.097300 6.923828 13.772677 19 C 5.951562 4.300282 4.654836 6.200175 12.989047 20 C 5.277390 3.568797 3.633576 5.087789 12.180613 21 C 5.814066 4.650139 3.794542 2.386653 9.960319 22 C 6.773109 5.877551 4.862719 1.345164 8.930297 23 C 8.489880 8.011743 6.828849 2.312322 7.791514 24 C 8.901521 8.063338 7.018154 1.345298 6.878061 25 C 10.325218 9.372760 8.383121 2.446082 5.402306 26 C 11.318294 10.538887 9.469898 3.729637 4.841932 27 C 12.639293 11.763137 10.739310 4.874406 3.516102 28 C 13.055307 11.952627 11.044844 5.079394 2.596645 29 C 12.211044 10.943377 10.134184 4.231012 3.518595 30 C 10.841000 9.620506 8.781771 2.843138 4.843089 31 C 14.461072 13.306013 12.429077 6.480583 1.163746 32 H 2.156184 2.102514 3.135715 9.014695 16.505504 33 H 2.152307 3.245387 2.138468 6.594574 14.029547 34 H 4.368191 4.261529 3.724575 5.829731 13.219684 35 H 6.821051 5.666039 6.106057 7.851126 14.450745 36 H 6.326921 4.811960 4.211764 2.560583 9.753048 37 H 9.204009 8.906640 7.672788 3.347844 7.725792 38 H 11.161043 10.596470 9.443217 4.087564 5.639788 39 H 13.431593 12.664855 11.593676 5.836733 3.497938 40 H 12.711449 11.289281 10.585827 4.867916 3.501520 41 H 10.255538 8.880340 8.146714 2.481506 5.659770 42 H 4.218343 2.507035 2.056517 4.784189 12.004479 43 H 3.991586 3.241549 2.081531 4.536804 11.814126 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300795 1.558968 0.000000 15 C 4.254168 3.831074 2.579234 1.573444 0.000000 16 C 4.425537 4.039178 3.615108 2.580261 1.401510 17 C 4.942231 5.050576 4.761579 3.854033 2.405741 18 C 5.343046 5.807798 5.146051 4.386883 2.813473 19 C 5.164370 5.633651 4.462792 3.871029 2.426007 20 C 4.619222 4.716894 3.185869 2.597597 1.398650 21 C 5.724976 4.674807 2.502860 1.484638 2.454754 22 C 6.873998 5.537892 3.568170 2.581677 3.654546 23 C 8.863066 7.192516 5.639096 4.763540 5.902873 24 C 9.067844 7.623192 5.684928 4.818055 5.814732 25 C 10.432734 9.049756 7.005335 6.189095 7.091695 26 C 11.539653 10.017278 8.129454 7.329450 8.305340 27 C 12.807882 11.341992 9.366590 8.591021 9.503627 28 C 13.080056 11.788437 9.627603 8.875747 9.658161 29 C 12.120503 10.984765 8.704402 7.965591 8.641800 30 C 10.776055 9.613626 7.361256 6.589648 7.309068 31 C 14.455580 13.198255 11.002229 10.272742 11.014338 32 H 1.081384 3.140403 4.473709 5.328669 5.011344 33 H 3.156546 1.079719 2.864885 3.405802 4.217281 34 H 4.561068 3.807305 3.849483 2.806214 2.180823 35 H 6.134110 6.767228 6.219677 5.471201 3.898028 36 H 6.012018 5.288982 2.911296 2.196310 2.686321 37 H 9.685353 7.907553 6.551022 5.711265 6.867085 38 H 11.509079 9.850240 8.174939 7.377825 8.443757 39 H 13.670993 12.122756 10.246577 9.478422 10.434608 40 H 12.512666 11.526306 9.154981 8.456397 9.010526 41 H 10.079041 9.078229 6.728489 5.978279 6.574087 42 H 3.756651 3.344506 1.087218 2.182488 2.839840 43 H 4.117516 2.780129 1.092403 2.160799 3.509917 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793402 2.388700 1.383983 0.000000 20 C 2.400232 2.732822 2.385234 1.369155 0.000000 21 C 3.576982 4.713962 5.020986 4.298918 3.021248 22 C 4.540789 5.715965 6.141032 5.526021 4.324301 23 C 6.509116 7.707588 8.309228 7.852100 6.713306 24 C 6.610711 7.702156 8.074556 7.452041 6.352289 25 C 7.919224 8.922302 9.174671 8.490791 7.467106 26 C 9.044118 10.082946 10.428344 9.813512 8.782233 27 C 10.272691 11.249324 11.504100 10.845131 9.869094 28 C 10.513985 11.390297 11.474983 10.722604 9.826295 29 C 9.569426 10.382287 10.353043 9.530203 8.674626 30 C 8.241171 9.110855 9.149726 8.345396 7.422199 31 C 11.876429 12.705169 12.728625 11.956593 11.112035 32 H 5.086618 5.350380 5.607457 5.499859 5.185707 33 H 4.359194 5.512486 6.416579 6.292706 5.292100 34 H 1.082552 2.132434 3.405064 3.874553 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964587 4.882125 4.880105 3.925418 2.708519 37 H 7.371006 8.575988 9.255136 8.866922 7.742790 38 H 9.086654 10.192814 10.675550 10.149287 9.077182 39 H 11.152574 12.153140 12.468249 11.851729 10.865058 40 H 9.983458 10.699584 10.530704 9.644214 8.878213 41 H 7.577269 8.379272 8.305148 7.428178 6.543010 42 H 4.074021 5.032234 5.119568 4.191982 2.939635 43 H 4.482123 5.720741 6.187281 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812240 2.442871 0.000000 24 C 3.544704 2.237833 1.404746 0.000000 25 C 4.824388 3.621791 2.560088 1.475966 0.000000 26 C 6.048149 4.752295 3.027931 2.515714 1.405306 27 C 7.248552 6.012035 4.415893 3.788331 2.428682 28 C 7.444337 6.358790 5.234184 4.281442 2.805662 29 C 6.493974 5.569836 4.984208 3.769657 2.428698 30 C 5.125021 4.182462 3.806719 2.488397 1.405919 31 C 8.826890 7.775719 6.641657 5.714323 4.238560 32 H 6.658706 7.860392 9.906994 10.068034 11.413886 33 H 4.677296 5.292436 6.633083 7.236812 8.683971 34 H 3.900069 4.641363 6.316124 6.645594 8.018856 35 H 6.055600 7.136336 9.255124 8.987725 10.027590 36 H 1.083990 2.088993 4.476031 3.882096 4.940462 37 H 4.858776 3.505364 1.080665 2.237682 2.944949 38 H 6.232699 4.868241 2.720718 2.752447 2.169527 39 H 8.183628 6.900555 5.068102 4.663198 3.411362 40 H 6.972319 6.209216 5.929242 4.636920 3.411843 41 H 4.494666 3.793030 4.082656 2.679157 2.152291 42 H 2.708190 3.896637 6.115260 5.920239 7.114514 43 H 2.762206 3.465087 5.203430 5.370427 6.685006 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421936 2.796426 2.417135 1.388030 0.000000 31 C 3.726806 2.457657 1.432899 2.459536 3.727431 32 H 12.551559 13.803878 14.028649 13.026277 11.695798 33 H 9.538185 10.891096 11.453340 10.759525 9.389154 34 H 9.029739 10.313588 10.694874 9.862984 8.514570 35 H 11.277405 12.308119 12.226427 11.088001 9.938577 36 H 6.273532 7.347520 7.337421 6.239088 4.936975 37 H 2.890876 4.227550 5.280976 5.317089 4.325891 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415060 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324688 9.475630 9.584963 8.558957 7.270181 43 H 7.702287 8.952865 9.309824 8.492804 7.165712 31 32 33 34 35 31 C 0.000000 32 H 15.390487 0.000000 33 H 12.873926 4.171120 0.000000 34 H 12.084345 5.293165 3.905566 0.000000 35 H 13.437273 6.253933 7.399515 4.271843 0.000000 36 H 8.657392 6.852913 5.460121 4.524654 5.861400 37 H 6.615880 10.744228 7.243285 7.070917 10.186603 38 H 4.587021 12.549766 9.268136 8.943781 11.552568 39 H 2.679201 14.685592 11.606339 11.125692 13.273610 40 H 2.681504 13.369180 11.387869 10.377123 11.208244 41 H 4.603678 10.953911 8.965054 7.963995 9.080337 42 H 10.909963 4.599996 3.844975 4.543037 6.155042 43 H 10.686263 5.144259 2.780660 4.539336 7.268728 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630156 2.217918 0.000000 39 H 8.348689 4.668266 2.452872 0.000000 40 H 6.559994 6.341964 4.964682 4.310061 0.000000 41 H 4.127686 4.811481 4.306961 4.963678 2.478657 42 H 2.693009 7.089640 8.500617 10.409158 8.892977 43 H 3.312478 6.035268 7.669707 9.776269 9.021008 41 42 43 41 H 0.000000 42 H 6.530461 0.000000 43 H 6.653136 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098777 0.0577977 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593118683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000086 0.000049 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2699. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3362 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1723 224. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000154 -0.000000108 -0.000000286 2 9 -0.000000644 0.000000823 0.000000325 3 9 0.000000007 0.000000020 0.000000072 4 8 -0.000000438 0.000000079 -0.000000238 5 1 -0.000000475 0.000000206 -0.000000095 6 7 -0.000000830 0.000000034 -0.000000443 7 7 -0.000000497 0.000000022 -0.000000249 8 7 -0.000000454 -0.000000025 -0.000000309 9 7 0.000000234 0.000000007 -0.000000031 10 7 0.000001269 -0.000000449 0.000000439 11 6 -0.000000651 0.000000015 -0.000000396 12 6 -0.000000682 -0.000000029 -0.000000522 13 6 -0.000000245 -0.000000146 -0.000000370 14 6 -0.000000076 0.000000066 -0.000000086 15 6 -0.000000332 0.000000470 0.000000027 16 6 -0.000000504 0.000000409 0.000000098 17 6 -0.000000505 0.000000591 0.000000187 18 6 -0.000000193 0.000000847 0.000000510 19 6 -0.000000077 -0.000000056 0.000000375 20 6 -0.000000141 0.000000461 0.000000065 21 6 -0.000000036 0.000000100 -0.000000118 22 6 -0.000000022 -0.000000115 0.000000005 23 6 -0.000000008 -0.000000161 -0.000000054 24 6 0.000000264 -0.000000279 0.000000073 25 6 0.000000440 -0.000000228 0.000000099 26 6 0.000000454 -0.000000303 0.000000111 27 6 0.000000651 -0.000000302 0.000000134 28 6 0.000000875 -0.000000322 0.000000297 29 6 0.000000886 -0.000000338 0.000000359 30 6 0.000000652 -0.000000163 0.000000263 31 6 0.000001148 -0.000000489 0.000000154 32 1 -0.000000728 0.000000113 -0.000000359 33 1 -0.000000728 -0.000000063 -0.000000529 34 1 -0.000000598 0.000000424 0.000000027 35 1 -0.000000304 0.000000736 0.000000513 36 1 0.000000138 -0.000000005 0.000000073 37 1 -0.000000033 -0.000000230 -0.000000152 38 1 0.000000291 -0.000000321 -0.000000077 39 1 0.000000678 -0.000000399 0.000000046 40 1 0.000001055 -0.000000302 0.000000394 41 1 0.000000681 -0.000000175 0.000000241 42 1 -0.000000101 -0.000000171 -0.000000196 43 1 -0.000000265 -0.000000248 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000051 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= 3.64D-11 DEPred=-1.61D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00338 0.00408 0.00500 0.00851 Eigenvalues --- 0.01232 0.01466 0.01485 0.01620 0.01736 Eigenvalues --- 0.01759 0.01794 0.01952 0.02014 0.02018 Eigenvalues --- 0.02024 0.02066 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02134 0.02160 0.02168 0.02238 Eigenvalues --- 0.02256 0.02321 0.02396 0.02431 0.02454 Eigenvalues --- 0.02511 0.03743 0.04631 0.04805 0.05475 Eigenvalues --- 0.05765 0.06364 0.06487 0.07223 0.07607 Eigenvalues --- 0.07822 0.08160 0.09487 0.12428 0.12925 Eigenvalues --- 0.14883 0.15436 0.15793 0.15924 0.15986 Eigenvalues --- 0.15994 0.16005 0.16007 0.16036 0.16107 Eigenvalues --- 0.16255 0.17286 0.19076 0.19875 0.22043 Eigenvalues --- 0.22661 0.22775 0.23077 0.23231 0.23770 Eigenvalues --- 0.24000 0.24102 0.24410 0.24572 0.24914 Eigenvalues --- 0.25087 0.25099 0.25375 0.25741 0.25900 Eigenvalues --- 0.26587 0.28100 0.31149 0.33039 0.33542 Eigenvalues --- 0.34434 0.34636 0.35026 0.35119 0.35293 Eigenvalues --- 0.35385 0.35406 0.35479 0.35575 0.35718 Eigenvalues --- 0.35911 0.35981 0.36252 0.36602 0.38837 Eigenvalues --- 0.39080 0.39966 0.40343 0.41370 0.41963 Eigenvalues --- 0.42412 0.42630 0.44145 0.44747 0.44973 Eigenvalues --- 0.45367 0.45902 0.46109 0.46116 0.48148 Eigenvalues --- 0.48199 0.49635 0.50485 0.50622 0.51001 Eigenvalues --- 0.52409 0.53084 0.53590 0.54714 0.55494 Eigenvalues --- 0.58698 0.64667 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.15136655D-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: 0.42417 0.57583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 -0.00000 0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60926 -0.00000 -0.00000 0.00000 -0.00000 2.60926 R5 1.83134 0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 -0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 -0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 -0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 0.00000 0.00000 -0.00000 0.00000 2.54224 R15 2.19916 0.00000 0.00000 -0.00000 0.00000 2.19916 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 -0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 -0.00000 0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 -0.00000 -0.00000 0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 -0.00000 0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 -0.00000 0.00000 2.04844 R33 2.65458 0.00000 -0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 -0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 -0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 -0.00000 0.00000 -0.00000 2.62438 R39 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 -0.00000 0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 -0.00000 0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 -0.00000 0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 -0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 -0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 -0.00000 0.00000 -0.00000 1.78509 A5 1.91130 0.00000 0.00000 -0.00000 0.00000 1.91130 A6 2.11190 -0.00000 -0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 -0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 -0.00000 -0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 -0.00000 0.00000 0.00000 1.92782 A13 2.21395 -0.00000 -0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 -0.00000 0.00000 2.14141 A15 1.96875 0.00000 -0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 -0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 -0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 0.00000 1.83141 A22 1.95072 -0.00000 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0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 -0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.951191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177817 5.329229 7.730224 2 9 0 -0.352470 7.442799 1.382450 3 9 0 2.911030 10.177850 4.807656 4 8 0 2.682627 5.922035 5.015283 5 1 0 1.733415 5.730351 4.977668 6 7 0 5.247893 6.055604 1.650991 7 7 0 4.962068 8.134396 2.519945 8 7 0 4.760493 7.181953 3.475031 9 7 0 1.860820 7.715371 8.756004 10 7 0 -0.062197 9.163209 15.993530 11 6 0 5.250025 7.406122 1.452431 12 6 0 4.932706 5.954855 2.932710 13 6 0 4.388214 7.547646 4.827111 14 6 0 2.872753 7.325374 5.117549 15 6 0 1.983342 8.111513 4.084756 16 6 0 1.174384 7.414399 3.177094 17 6 0 0.427001 8.132328 2.250373 18 6 0 0.410626 9.531589 2.233925 19 6 0 1.240637 10.206260 3.112166 20 6 0 2.017314 9.506974 3.996675 21 6 0 2.518051 7.838147 6.464917 22 6 0 2.178752 7.114526 7.595241 23 6 0 1.753537 5.487969 9.367563 24 6 0 1.629720 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095109 26 6 0 1.077156 6.424795 12.166355 27 6 0 0.734979 6.895691 13.427241 28 6 0 0.578266 8.275885 13.638742 29 6 0 0.769172 9.174215 12.574580 30 6 0 1.110795 8.693118 11.318210 31 6 0 0.224920 8.765767 14.938111 32 1 0 5.475525 7.864042 0.499095 33 1 0 4.818619 5.044443 3.501857 34 1 0 1.149742 6.332856 3.137404 35 1 0 -0.289849 10.037288 1.571070 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607338 4.609553 9.979811 38 1 0 1.197258 5.356374 12.027552 39 1 0 0.589892 6.202772 14.248204 40 1 0 0.648637 10.239216 12.738139 41 1 0 1.258544 9.380719 10.494318 42 1 0 4.640094 8.596532 4.962892 43 1 0 4.957690 6.938580 5.532859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152885 0.000000 3 F 5.708601 5.464702 0.000000 4 O 2.824386 4.972123 4.266994 0.000000 5 H 2.816905 4.495441 4.603904 0.969103 0.000000 6 N 6.849091 5.775853 5.693713 4.232834 4.850167 7 N 6.539726 5.478733 3.689998 4.039444 4.716358 8 N 5.311258 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703392 4.770346 4.228998 4.269937 10 N 9.380794 14.714881 11.618664 11.771201 11.677240 11 C 7.291270 5.603052 4.940739 4.635511 5.253765 12 C 5.567491 5.705293 5.043440 3.066112 3.803645 13 C 4.270280 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555326 16 C 5.107426 2.356445 3.648470 2.807292 2.527964 17 C 6.399334 1.355107 4.110263 4.197376 3.861910 18 C 7.140875 2.381253 3.646062 5.091839 4.871069 19 C 6.781607 3.628584 2.380274 4.904669 4.874084 20 C 5.605238 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893986 2.408321 2.696362 22 C 1.790393 6.716667 4.206046 2.886540 2.994320 23 C 1.698850 8.486381 6.642855 4.471461 4.396627 24 C 2.575517 8.617272 6.099990 4.932266 4.896269 25 C 4.011059 9.847841 7.101514 6.395432 6.336179 26 C 4.700104 10.925785 8.461618 7.346301 7.251907 27 C 6.082071 12.106149 9.476551 8.689210 8.587792 28 C 6.793521 12.319780 9.329916 9.183299 9.101006 29 C 6.343185 11.380671 8.119111 8.448726 8.396609 30 C 5.032686 10.120463 6.916111 7.062326 7.026245 31 C 8.220538 13.632299 10.575221 10.610828 10.521394 32 H 8.342025 5.909592 5.522141 5.653992 6.213988 33 H 4.993398 6.081460 5.629909 2.760994 3.488119 34 H 4.812297 2.562904 4.547072 2.458646 2.022440 35 H 8.135746 2.602090 4.554215 6.134617 5.852198 36 H 3.777397 6.127607 2.220685 3.386374 3.655433 37 H 2.429820 9.261898 7.710820 5.246465 5.127720 38 H 4.407864 10.957784 8.849325 7.190147 7.080126 39 H 6.765253 12.959681 10.502994 9.471282 9.352735 40 H 7.178132 11.737710 8.247106 9.078418 9.040548 41 H 4.989974 9.453943 5.975304 6.634028 6.632052 42 H 4.939251 6.251109 2.348261 3.314719 4.082156 43 H 3.891801 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048249 0.000000 10 N 15.606494 14.416629 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815179 14.346693 13 C 3.612889 2.448795 1.449290 4.674619 12.128690 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689617 12.128858 16 C 4.557279 3.911112 3.605964 5.629034 12.994171 17 C 5.283279 4.543073 4.602407 6.674798 13.790445 18 C 5.985101 4.769653 5.097301 6.923816 13.772654 19 C 5.951561 4.300279 4.654835 6.200167 12.989028 20 C 5.277388 3.568793 3.633575 5.087784 12.180602 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489889 8.011749 6.828858 2.312322 7.791515 24 C 8.901528 8.063343 7.018161 1.345298 6.878061 25 C 10.325225 9.372765 8.383129 2.446082 5.402306 26 C 11.318314 10.538904 9.469919 3.729639 4.841931 27 C 12.639311 11.763153 10.739329 4.874407 3.516102 28 C 13.055314 11.952631 11.044851 5.079394 2.596645 29 C 12.211039 10.943368 10.134178 4.231010 3.518595 30 C 10.840995 9.620496 8.781763 2.843136 4.843089 31 C 14.461079 13.306016 12.429083 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029558 34 H 4.368195 4.261530 3.724578 5.829722 13.219670 35 H 6.821054 5.666039 6.106059 7.851112 14.450716 36 H 6.326920 4.811957 4.211762 2.560583 9.753046 37 H 9.204018 8.906646 7.672796 3.347844 7.725797 38 H 11.161075 10.596500 9.443252 4.087567 5.639787 39 H 13.431619 12.664879 11.593703 5.836734 3.497938 40 H 12.711436 11.289263 10.585811 4.867913 3.501520 41 H 10.255521 8.880317 8.146693 2.481502 5.659770 42 H 4.218343 2.507035 2.056517 4.784194 12.004484 43 H 3.991586 3.241550 2.081531 4.536814 11.814139 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164367 5.633652 4.462792 3.871029 2.426006 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568174 2.581677 3.654542 23 C 8.863072 7.192526 5.639104 4.763541 5.902868 24 C 9.067849 7.623201 5.684936 4.818056 5.814726 25 C 10.432739 9.049765 7.005343 6.189095 7.091688 26 C 11.539671 10.017301 8.129478 7.329453 8.305326 27 C 12.807898 11.342013 9.366611 8.591023 9.503613 28 C 13.080061 11.788445 9.627610 8.875746 9.658152 29 C 12.120495 10.984761 8.704395 7.965588 8.641798 30 C 10.776046 9.613620 7.361247 6.589645 7.309067 31 C 14.455583 13.198263 11.002235 10.272741 11.014328 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767231 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685359 7.907563 6.551029 5.711266 6.867080 38 H 11.509109 9.850275 8.174976 7.377832 8.443740 39 H 13.671016 12.122784 10.246606 9.478426 10.434590 40 H 12.512650 11.526293 9.154964 8.456392 9.010527 41 H 10.079021 9.078212 6.728464 5.978274 6.574093 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509917 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793402 2.388700 1.383982 0.000000 20 C 2.400232 2.732822 2.385234 1.369155 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540782 5.715957 6.141024 5.526015 4.324297 23 C 6.509106 7.707575 8.309216 7.852091 6.713301 24 C 6.610700 7.702141 8.074542 7.452031 6.352284 25 C 7.919211 8.922285 9.174653 8.490778 7.467099 26 C 9.044091 10.082910 10.428308 9.813488 8.782220 27 C 10.272665 11.249288 11.504064 10.845106 9.869080 28 C 10.513971 11.390277 11.474961 10.722587 9.826286 29 C 9.569425 10.382286 10.353040 9.530199 8.674621 30 C 8.241173 9.110857 9.149727 8.345395 7.422197 31 C 11.876414 12.705148 12.728603 11.956575 11.112025 32 H 5.086617 5.350379 5.607455 5.499855 5.185703 33 H 4.359199 5.512491 6.416583 6.292708 5.292102 34 H 1.082552 2.132434 3.405064 3.874553 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370995 8.575975 9.255124 8.866913 7.742786 38 H 9.086617 10.192764 10.675502 10.149256 9.077167 39 H 11.152540 12.153092 12.468202 11.851697 10.865042 40 H 9.983465 10.699595 10.530712 9.644216 8.878212 41 H 7.577286 8.379294 8.305168 7.428190 6.543014 42 H 4.074023 5.032236 5.119570 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812240 2.442871 0.000000 24 C 3.544704 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752297 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358789 5.234186 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182461 3.806720 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238561 32 H 6.658705 7.860393 9.907000 10.068038 11.413890 33 H 4.677298 5.292442 6.633095 7.236823 8.683982 34 H 3.900066 4.641356 6.316113 6.645583 8.018843 35 H 6.055597 7.136327 9.255108 8.987708 10.027569 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232705 4.868245 2.720718 2.752448 2.169527 39 H 8.183631 6.900556 5.068103 4.663199 3.411362 40 H 6.972314 6.209214 5.929244 4.636920 3.411843 41 H 4.494659 3.793027 4.082657 2.679156 2.152291 42 H 2.708190 3.896641 6.115268 5.920246 7.114522 43 H 2.762208 3.465094 5.203443 5.370441 6.685020 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551575 13.803892 14.028652 13.026268 11.695789 33 H 9.538210 10.891119 11.453351 10.759524 9.389151 34 H 9.029712 10.313562 10.694861 9.862985 8.514572 35 H 11.277361 12.308074 12.226400 11.087996 9.938578 36 H 6.273535 7.347522 7.337420 6.239082 4.936969 37 H 2.890877 4.227553 5.280980 5.317094 4.325895 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324713 9.475652 9.584969 8.558946 7.270168 43 H 7.702324 8.952899 9.309838 8.492797 7.165702 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873937 4.171120 0.000000 34 H 12.084331 5.293166 3.905572 0.000000 35 H 13.437245 6.253932 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524653 5.861398 37 H 6.615885 10.744233 7.243297 7.070906 10.186587 38 H 4.587020 12.549793 9.268174 8.943742 11.552509 39 H 2.679201 14.685613 11.606370 11.125657 13.273552 40 H 2.681504 13.369162 11.387859 10.377132 11.208254 41 H 4.603677 10.953890 8.965039 7.964012 9.080361 42 H 10.909968 4.599997 3.844975 4.543039 6.155045 43 H 10.686276 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630163 2.217916 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559985 6.341970 4.964682 4.310061 0.000000 41 H 4.127676 4.811485 4.306961 4.963678 2.478657 42 H 2.693008 7.089647 8.500657 10.409190 8.892953 43 H 3.312478 6.035280 7.669763 9.776314 9.020987 41 42 43 41 H 0.000000 42 H 6.530429 0.000000 43 H 6.653105 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594751703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000050 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3032 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2502 1748. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000106 -0.000000285 2 9 -0.000000647 0.000000823 0.000000322 3 9 0.000000013 0.000000016 0.000000053 4 8 -0.000000427 0.000000068 -0.000000209 5 1 -0.000000474 0.000000227 -0.000000095 6 7 -0.000000827 0.000000018 -0.000000461 7 7 -0.000000441 0.000000027 -0.000000311 8 7 -0.000000456 -0.000000078 -0.000000337 9 7 0.000000236 -0.000000034 0.000000033 10 7 0.000001275 -0.000000460 0.000000417 11 6 -0.000000674 0.000000084 -0.000000375 12 6 -0.000000681 -0.000000048 -0.000000479 13 6 -0.000000255 -0.000000121 -0.000000273 14 6 -0.000000224 0.000000036 -0.000000142 15 6 -0.000000333 0.000000388 -0.000000011 16 6 -0.000000485 0.000000457 0.000000089 17 6 -0.000000468 0.000000629 0.000000250 18 6 -0.000000217 0.000000749 0.000000452 19 6 -0.000000099 0.000000006 0.000000349 20 6 -0.000000098 0.000000455 0.000000169 21 6 0.000000002 0.000000016 -0.000000085 22 6 0.000000013 -0.000000062 -0.000000037 23 6 -0.000000004 -0.000000159 -0.000000044 24 6 0.000000218 -0.000000223 0.000000086 25 6 0.000000461 -0.000000230 0.000000087 26 6 0.000000474 -0.000000289 0.000000052 27 6 0.000000690 -0.000000347 0.000000113 28 6 0.000000885 -0.000000337 0.000000241 29 6 0.000000863 -0.000000299 0.000000311 30 6 0.000000649 -0.000000217 0.000000236 31 6 0.000001113 -0.000000432 0.000000287 32 1 -0.000000722 0.000000103 -0.000000370 33 1 -0.000000734 -0.000000052 -0.000000530 34 1 -0.000000606 0.000000438 0.000000017 35 1 -0.000000309 0.000000749 0.000000503 36 1 0.000000131 0.000000017 0.000000077 37 1 -0.000000028 -0.000000223 -0.000000156 38 1 0.000000320 -0.000000319 -0.000000077 39 1 0.000000690 -0.000000408 0.000000072 40 1 0.000001034 -0.000000296 0.000000397 41 1 0.000000658 -0.000000173 0.000000243 42 1 -0.000000099 -0.000000143 -0.000000206 43 1 -0.000000245 -0.000000251 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001275 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000035 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -3.50D-11 DEPred=-1.95D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00337 0.00409 0.00522 0.00838 Eigenvalues --- 0.01224 0.01466 0.01486 0.01621 0.01736 Eigenvalues --- 0.01759 0.01792 0.01952 0.02013 0.02018 Eigenvalues --- 0.02019 0.02059 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02139 0.02160 0.02168 0.02239 Eigenvalues --- 0.02274 0.02324 0.02397 0.02432 0.02453 Eigenvalues --- 0.02512 0.03757 0.04635 0.04802 0.05478 Eigenvalues --- 0.05761 0.06343 0.06443 0.07216 0.07604 Eigenvalues --- 0.07821 0.08160 0.09480 0.12397 0.12911 Eigenvalues --- 0.14964 0.15366 0.15793 0.15923 0.15984 Eigenvalues --- 0.15994 0.16005 0.16007 0.16035 0.16106 Eigenvalues --- 0.16245 0.17314 0.19113 0.19763 0.22040 Eigenvalues --- 0.22644 0.22780 0.23076 0.23227 0.23769 Eigenvalues --- 0.24005 0.24104 0.24437 0.24572 0.24918 Eigenvalues --- 0.25085 0.25098 0.25382 0.25748 0.25919 Eigenvalues --- 0.26578 0.28081 0.31136 0.33046 0.33527 Eigenvalues --- 0.34433 0.34633 0.35026 0.35117 0.35291 Eigenvalues --- 0.35385 0.35406 0.35482 0.35574 0.35724 Eigenvalues --- 0.35909 0.35984 0.36249 0.36605 0.38820 Eigenvalues --- 0.39064 0.39978 0.40375 0.41372 0.41964 Eigenvalues --- 0.42413 0.42690 0.44145 0.44782 0.44966 Eigenvalues --- 0.45355 0.45898 0.46109 0.46114 0.48087 Eigenvalues --- 0.48269 0.49634 0.50505 0.50638 0.51011 Eigenvalues --- 0.52400 0.53088 0.53624 0.54730 0.55538 Eigenvalues --- 0.58677 0.64640 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.22330977D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81454 0.18546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 -0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60926 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 -0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54224 0.00000 -0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 -0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 -0.00000 -0.00000 0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 0.00000 -0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D97 3.13933 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D100 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.448832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177814 5.329229 7.730223 2 9 0 -0.352469 7.442805 1.382448 3 9 0 2.911034 10.177850 4.807655 4 8 0 2.682624 5.922035 5.015282 5 1 0 1.733412 5.730352 4.977668 6 7 0 5.247892 6.055601 1.650992 7 7 0 4.962070 8.134393 2.519946 8 7 0 4.760492 7.181950 3.475032 9 7 0 1.860818 7.715371 8.756004 10 7 0 -0.062196 9.163209 15.993531 11 6 0 5.250027 7.406119 1.452432 12 6 0 4.932704 5.954852 2.932711 13 6 0 4.388213 7.547643 4.827111 14 6 0 2.872752 7.325374 5.117549 15 6 0 1.983342 8.111515 4.084755 16 6 0 1.174383 7.414402 3.177093 17 6 0 0.427002 8.132332 2.250372 18 6 0 0.410630 9.531593 2.233923 19 6 0 1.240642 10.206262 3.112165 20 6 0 2.017317 9.506975 3.996674 21 6 0 2.518049 7.838147 6.464916 22 6 0 2.178750 7.114526 7.595241 23 6 0 1.753535 5.487969 9.367563 24 6 0 1.629719 6.834936 9.746587 25 6 0 1.268528 7.314004 11.095110 26 6 0 1.077168 6.424796 12.166358 27 6 0 0.734991 6.895691 13.427244 28 6 0 0.578266 8.275884 13.638742 29 6 0 0.769160 9.174214 12.574578 30 6 0 1.110783 8.693117 11.318207 31 6 0 0.224921 8.765766 14.938112 32 1 0 5.475528 7.864039 0.499097 33 1 0 4.818615 5.044441 3.501857 34 1 0 1.149740 6.332859 3.137402 35 1 0 -0.289843 10.037294 1.571068 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607335 4.609553 9.979811 38 1 0 1.197280 5.356375 12.027558 39 1 0 0.589914 6.202773 14.248209 40 1 0 0.648617 10.239214 12.738135 41 1 0 1.258523 9.380717 10.494313 42 1 0 4.640095 8.596529 4.962893 43 1 0 4.957687 6.938576 5.532860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152887 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232834 4.850168 7 N 6.539726 5.478733 3.689997 4.039444 4.716359 8 N 5.311257 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703394 4.770348 4.228998 4.269936 10 N 9.380794 14.714883 11.618666 11.771201 11.677240 11 C 7.291270 5.603053 4.940739 4.635511 5.253767 12 C 5.567490 5.705293 5.043440 3.066112 3.803646 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399336 1.355107 4.110263 4.197376 3.861911 18 C 7.140877 2.381253 3.646062 5.091839 4.871070 19 C 6.781608 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716668 4.206047 2.886540 2.994320 23 C 1.698850 8.486383 6.642857 4.471462 4.396627 24 C 2.575517 8.617274 6.099991 4.932266 4.896269 25 C 4.011059 9.847844 7.101515 6.395432 6.336179 26 C 4.700105 10.925792 8.461619 7.346302 7.251908 27 C 6.082071 12.106156 9.476552 8.689211 8.587793 28 C 6.793521 12.319783 9.329918 9.183300 9.101005 29 C 6.343185 11.380669 8.119113 8.448726 8.396607 30 C 5.032686 10.120460 6.916113 7.062326 7.026242 31 C 8.220538 13.632302 10.575223 10.610828 10.521393 32 H 8.342024 5.909593 5.522140 5.653992 6.213989 33 H 4.993397 6.081460 5.629909 2.760994 3.488119 34 H 4.812298 2.562904 4.547071 2.458646 2.022441 35 H 8.135748 2.602090 4.554214 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261901 7.710821 5.246466 5.127721 38 H 4.407865 10.957795 8.849326 7.190148 7.080130 39 H 6.765253 12.959691 10.502995 9.471283 9.352737 40 H 7.178132 11.737705 8.247109 9.078418 9.040545 41 H 4.989974 9.453935 5.975307 6.634028 6.632047 42 H 4.939250 6.251109 2.348260 3.314719 4.082156 43 H 3.891799 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048249 0.000000 10 N 15.606494 14.416629 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815179 14.346693 13 C 3.612889 2.448795 1.449290 4.674619 12.128690 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128859 16 C 4.557279 3.911112 3.605964 5.629035 12.994173 17 C 5.283279 4.543074 4.602407 6.674799 13.790447 18 C 5.985101 4.769653 5.097301 6.923818 13.772657 19 C 5.951560 4.300278 4.654834 6.200168 12.989031 20 C 5.277388 3.568793 3.633574 5.087786 12.180604 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489888 8.011748 6.828857 2.312322 7.791515 24 C 8.901528 8.063343 7.018160 1.345298 6.878061 25 C 10.325225 9.372765 8.383128 2.446082 5.402306 26 C 11.318311 10.538902 9.469916 3.729639 4.841931 27 C 12.639309 11.763151 10.739326 4.874407 3.516101 28 C 13.055313 11.952631 11.044850 5.079394 2.596645 29 C 12.211041 10.943370 10.134180 4.231010 3.518595 30 C 10.840996 9.620498 8.781765 2.843136 4.843089 31 C 14.461078 13.306016 12.429083 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029557 34 H 4.368196 4.261530 3.724578 5.829722 13.219671 35 H 6.821054 5.666039 6.106059 7.851114 14.450719 36 H 6.326920 4.811958 4.211763 2.560583 9.753046 37 H 9.204017 8.906645 7.672795 3.347844 7.725796 38 H 11.161070 10.596495 9.443247 4.087567 5.639787 39 H 13.431615 12.664875 11.593699 5.836734 3.497938 40 H 12.711439 11.289266 10.585814 4.867913 3.501520 41 H 10.255524 8.880322 8.146697 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784194 12.004484 43 H 3.991586 3.241550 2.081531 4.536813 11.814138 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425539 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619218 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.873999 5.537897 3.568174 2.581677 3.654543 23 C 8.863072 7.192525 5.639104 4.763541 5.902869 24 C 9.067849 7.623200 5.684935 4.818056 5.814727 25 C 10.432739 9.049765 7.005343 6.189095 7.091689 26 C 11.539669 10.017298 8.129474 7.329453 8.305329 27 C 12.807896 11.342010 9.366608 8.591024 9.503616 28 C 13.080060 11.788445 9.627610 8.875747 9.658154 29 C 12.120497 10.984762 8.704397 7.965589 8.641798 30 C 10.776048 9.613622 7.361249 6.589645 7.309067 31 C 14.455583 13.198262 11.002235 10.272741 11.014329 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685359 7.907562 6.551029 5.711266 6.867081 38 H 11.509104 9.850270 8.174971 7.377831 8.443744 39 H 13.671013 12.122780 10.246602 9.478426 10.434594 40 H 12.512653 11.526296 9.154968 8.456393 9.010526 41 H 10.079025 9.078215 6.728469 5.978275 6.574091 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540783 5.715958 6.141025 5.526016 4.324298 23 C 6.509108 7.707578 8.309218 7.852093 6.713303 24 C 6.610701 7.702144 8.074544 7.452033 6.352285 25 C 7.919213 8.922288 9.174656 8.490780 7.467101 26 C 9.044096 10.082916 10.428314 9.813493 8.782223 27 C 10.272669 11.249294 11.504070 10.845111 9.869083 28 C 10.513972 11.390280 11.474964 10.722590 9.826287 29 C 9.569424 10.382285 10.353039 9.530199 8.674622 30 C 8.241171 9.110855 9.149726 8.345395 7.422197 31 C 11.876415 12.705150 12.728606 11.956578 11.112027 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359199 5.512491 6.416582 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370997 8.575978 9.255126 8.866915 7.742787 38 H 9.086624 10.192774 10.675511 10.149262 9.077171 39 H 11.152546 12.153100 12.468210 11.851703 10.865045 40 H 9.983462 10.699591 10.530709 9.644215 8.878212 41 H 7.577281 8.379288 8.305163 7.428187 6.543013 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752297 3.027932 2.515714 1.405306 27 C 7.248553 6.012037 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569834 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238561 32 H 6.658705 7.860393 9.906999 10.068038 11.413890 33 H 4.677298 5.292441 6.633094 7.236822 8.683981 34 H 3.900066 4.641357 6.316115 6.645584 8.018844 35 H 6.055597 7.136329 9.255111 8.987710 10.027572 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858777 3.505364 1.080665 2.237683 2.944951 38 H 6.232705 4.868245 2.720719 2.752448 2.169527 39 H 8.183631 6.900556 5.068103 4.663199 3.411362 40 H 6.972315 6.209214 5.929243 4.636920 3.411843 41 H 4.494660 3.793027 4.082657 2.679157 2.152291 42 H 2.708190 3.896641 6.115267 5.920246 7.114521 43 H 2.762208 3.465093 5.203442 5.370439 6.685018 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551573 13.803890 14.028652 13.026270 11.695791 33 H 9.538207 10.891116 11.453350 10.759525 9.389153 34 H 9.029716 10.313566 10.694862 9.862983 8.514570 35 H 11.277369 12.308081 12.226404 11.087995 9.938576 36 H 6.273535 7.347522 7.337420 6.239083 4.936970 37 H 2.890877 4.227553 5.280979 5.317093 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324710 9.475649 9.584969 8.558949 7.270171 43 H 7.702318 8.952894 9.309836 8.492799 7.165705 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873936 4.171120 0.000000 34 H 12.084332 5.293167 3.905572 0.000000 35 H 13.437248 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861397 37 H 6.615884 10.744233 7.243296 7.070908 10.186590 38 H 4.587020 12.549789 9.268168 8.943749 11.552520 39 H 2.679201 14.685610 11.606366 11.125662 13.273562 40 H 2.681504 13.369166 11.387861 10.377129 11.208250 41 H 4.603677 10.953894 8.965043 7.964007 9.080355 42 H 10.909968 4.599997 3.844975 4.543039 6.155045 43 H 10.686275 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630162 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559987 6.341969 4.964682 4.310061 0.000000 41 H 4.127677 4.811485 4.306961 4.963678 2.478657 42 H 2.693008 7.089646 8.500651 10.409185 8.892958 43 H 3.312479 6.035279 7.669754 9.776307 9.020992 41 42 43 41 H 0.000000 42 H 6.530436 0.000000 43 H 6.653111 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593995860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3017 859. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000196 -0.000000056 -0.000000186 2 9 -0.000000691 0.000000771 0.000000270 3 9 0.000000111 0.000000087 0.000000149 4 8 -0.000000451 0.000000115 -0.000000194 5 1 -0.000000467 0.000000207 -0.000000105 6 7 -0.000000814 0.000000045 -0.000000525 7 7 -0.000000453 -0.000000012 -0.000000274 8 7 -0.000000454 -0.000000040 -0.000000348 9 7 0.000000233 -0.000000088 0.000000050 10 7 0.000001274 -0.000000461 0.000000412 11 6 -0.000000668 0.000000034 -0.000000380 12 6 -0.000000687 -0.000000003 -0.000000453 13 6 -0.000000257 -0.000000116 -0.000000250 14 6 -0.000000247 0.000000067 -0.000000140 15 6 -0.000000271 0.000000251 0.000000068 16 6 -0.000000437 0.000000429 0.000000128 17 6 -0.000000463 0.000000628 0.000000260 18 6 -0.000000293 0.000000664 0.000000379 19 6 -0.000000106 0.000000383 0.000000327 20 6 -0.000000140 0.000000258 0.000000149 21 6 -0.000000019 -0.000000006 -0.000000014 22 6 0.000000023 -0.000000092 -0.000000044 23 6 0.000000024 -0.000000173 -0.000000146 24 6 0.000000235 -0.000000151 0.000000002 25 6 0.000000457 -0.000000217 0.000000082 26 6 0.000000468 -0.000000310 0.000000040 27 6 0.000000669 -0.000000320 0.000000131 28 6 0.000000878 -0.000000354 0.000000273 29 6 0.000000875 -0.000000305 0.000000328 30 6 0.000000672 -0.000000224 0.000000210 31 6 0.000001125 -0.000000444 0.000000254 32 1 -0.000000725 0.000000102 -0.000000366 33 1 -0.000000732 -0.000000064 -0.000000524 34 1 -0.000000614 0.000000454 0.000000016 35 1 -0.000000319 0.000000754 0.000000493 36 1 0.000000134 -0.000000023 0.000000070 37 1 -0.000000022 -0.000000189 -0.000000179 38 1 0.000000313 -0.000000302 -0.000000076 39 1 0.000000687 -0.000000407 0.000000060 40 1 0.000001039 -0.000000291 0.000000394 41 1 0.000000660 -0.000000184 0.000000258 42 1 -0.000000100 -0.000000170 -0.000000212 43 1 -0.000000248 -0.000000246 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000010 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= -2.09D-11 DEPred=-1.45D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00335 0.00408 0.00511 0.00847 Eigenvalues --- 0.01229 0.01467 0.01485 0.01620 0.01736 Eigenvalues --- 0.01759 0.01792 0.01952 0.02013 0.02018 Eigenvalues --- 0.02022 0.02067 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02137 0.02160 0.02168 0.02240 Eigenvalues --- 0.02264 0.02323 0.02397 0.02431 0.02454 Eigenvalues --- 0.02510 0.03750 0.04634 0.04804 0.05478 Eigenvalues --- 0.05762 0.06372 0.06476 0.07224 0.07608 Eigenvalues --- 0.07835 0.08160 0.09483 0.12417 0.12920 Eigenvalues --- 0.14933 0.15424 0.15791 0.15921 0.15986 Eigenvalues --- 0.15994 0.16005 0.16007 0.16035 0.16105 Eigenvalues --- 0.16254 0.17292 0.19102 0.19855 0.22042 Eigenvalues --- 0.22647 0.22773 0.23072 0.23216 0.23768 Eigenvalues --- 0.24000 0.24104 0.24426 0.24575 0.24915 Eigenvalues --- 0.25086 0.25100 0.25379 0.25744 0.25904 Eigenvalues --- 0.26585 0.28095 0.31142 0.33046 0.33543 Eigenvalues --- 0.34433 0.34637 0.35026 0.35119 0.35293 Eigenvalues --- 0.35385 0.35406 0.35483 0.35574 0.35725 Eigenvalues --- 0.35908 0.35982 0.36248 0.36605 0.38824 Eigenvalues --- 0.39084 0.39977 0.40402 0.41370 0.41965 Eigenvalues --- 0.42411 0.42674 0.44148 0.44770 0.44968 Eigenvalues --- 0.45345 0.45896 0.46108 0.46110 0.48108 Eigenvalues --- 0.48254 0.49630 0.50492 0.50647 0.51025 Eigenvalues --- 0.52405 0.53085 0.53596 0.54738 0.55560 Eigenvalues --- 0.58698 0.64666 1.25645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.46832997D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.03904370D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 -0.00000 -0.00000 1.78509 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 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2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 -0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 0.00000 0.00000 -0.00000 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0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09279 -0.00000 0.00000 -0.00003 -0.00003 -3.09282 D80 0.04893 -0.00000 0.00000 -0.00003 -0.00003 0.04890 D81 0.05841 -0.00000 0.00000 -0.00004 -0.00004 0.05838 D82 -3.08305 -0.00000 0.00000 -0.00003 -0.00003 -3.08309 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.842836D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177826 5.329229 7.730226 2 9 0 -0.352473 7.442788 1.382455 3 9 0 2.911025 10.177851 4.807654 4 8 0 2.682634 5.922034 5.015284 5 1 0 1.733423 5.730348 4.977671 6 7 0 5.247893 6.055611 1.650988 7 7 0 4.962066 8.134402 2.519943 8 7 0 4.760494 7.181958 3.475028 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163212 15.993527 11 6 0 5.250023 7.406129 1.452428 12 6 0 4.932709 5.954861 2.932707 13 6 0 4.388216 7.547650 4.827109 14 6 0 2.872757 7.325375 5.117549 15 6 0 1.983341 8.111511 4.084757 16 6 0 1.174383 7.414394 3.177097 17 6 0 0.426997 8.132319 2.250377 18 6 0 0.410618 9.531580 2.233928 19 6 0 1.240629 10.206254 3.112167 20 6 0 2.017309 9.506971 3.996675 21 6 0 2.518054 7.838147 6.464917 22 6 0 2.178756 7.114525 7.595242 23 6 0 1.753543 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077130 6.424794 12.166350 27 6 0 0.734951 6.895690 13.427234 28 6 0 0.578264 8.275886 13.638740 29 6 0 0.769196 9.174218 12.574585 30 6 0 1.110821 8.693120 11.318215 31 6 0 0.224916 8.765769 14.938109 32 1 0 5.475520 7.864050 0.499092 33 1 0 4.818625 5.044449 3.501854 34 1 0 1.149745 6.332850 3.137407 35 1 0 -0.289860 10.037277 1.571074 36 1 0 2.519137 8.914713 6.591569 37 1 0 1.607348 4.609552 9.979813 38 1 0 1.197209 5.356370 12.027542 39 1 0 0.589843 6.202770 14.248193 40 1 0 0.648682 10.239220 12.738148 41 1 0 1.258590 9.380721 10.494327 42 1 0 4.640093 8.596538 4.962890 43 1 0 4.957695 6.938586 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849093 5.775852 5.693712 4.232834 4.850167 7 N 6.539728 5.478734 3.689996 4.039444 4.716359 8 N 5.311260 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380794 14.714875 11.618663 11.771201 11.677239 11 C 7.291272 5.603053 4.940738 4.635511 5.253766 12 C 5.567493 5.705292 5.043439 3.066112 3.803645 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527964 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994319 23 C 1.698850 8.486377 6.642857 4.471462 4.396625 24 C 2.575517 8.617267 6.099991 4.932266 4.896268 25 C 4.011059 9.847836 7.101514 6.395432 6.336177 26 C 4.700105 10.925770 8.461620 7.346302 7.251901 27 C 6.082072 12.106135 9.476552 8.689211 8.587787 28 C 6.793522 12.319775 9.329916 9.183300 9.101004 29 C 6.343185 11.380675 8.119109 8.448726 8.396611 30 C 5.032686 10.120468 6.916109 7.062326 7.026247 31 C 8.220538 13.632293 10.575220 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213988 33 H 4.993400 6.081458 5.629908 2.760993 3.488118 34 H 4.812295 2.562904 4.547071 2.458646 2.022439 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261894 7.710821 5.246466 5.127719 38 H 4.407865 10.957761 8.849329 7.190148 7.080118 39 H 6.765254 12.959660 10.502996 9.471283 9.352728 40 H 7.178132 11.737721 8.247102 9.078418 9.040553 41 H 4.989974 9.453958 5.975300 6.634029 6.632058 42 H 4.939253 6.251109 2.348261 3.314719 4.082156 43 H 3.891804 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561497 3.364813 2.991390 4.689616 12.128855 16 C 4.557278 3.911113 3.605964 5.629032 12.994167 17 C 5.283278 4.543074 4.602407 6.674795 13.790440 18 C 5.985100 4.769653 5.097301 6.923814 13.772648 19 C 5.951558 4.300278 4.654834 6.200165 12.989024 20 C 5.277387 3.568792 3.633574 5.087783 12.180599 21 C 5.814067 4.650138 3.794543 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828860 2.312322 7.791516 24 C 8.901531 8.063345 7.018163 1.345298 6.878061 25 C 10.325228 9.372767 8.383131 2.446082 5.402306 26 C 11.318321 10.538912 9.469928 3.729639 4.841931 27 C 12.639318 11.763159 10.739336 4.874407 3.516101 28 C 13.055316 11.952632 11.044852 5.079394 2.596645 29 C 12.211036 10.943364 10.134174 4.231009 3.518594 30 C 10.840992 9.620491 8.781759 2.843135 4.843089 31 C 14.461080 13.306017 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029561 34 H 4.368195 4.261531 3.724578 5.829720 13.219666 35 H 6.821053 5.666040 6.106059 7.851109 14.450708 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204020 8.906648 7.672798 3.347844 7.725799 38 H 11.161087 10.596512 9.443265 4.087569 5.639787 39 H 13.431629 12.664888 11.593714 5.836735 3.497938 40 H 12.711430 11.289254 10.585803 4.867912 3.501520 41 H 10.255513 8.880307 8.146683 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241550 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039180 3.615110 2.580262 1.401510 17 C 4.942232 5.050579 4.761580 3.854034 2.405741 18 C 5.343045 5.807799 5.146053 4.386883 2.813472 19 C 5.164366 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863075 7.192529 5.639107 4.763542 5.902867 24 C 9.067851 7.623203 5.684939 4.818056 5.814725 25 C 10.432741 9.049768 7.005346 6.189095 7.091686 26 C 11.539678 10.017309 8.129487 7.329455 8.305322 27 C 12.807904 11.342020 9.366619 8.591025 9.503609 28 C 13.080062 11.788448 9.627612 8.875746 9.658150 29 C 12.120492 10.984758 8.704391 7.965587 8.641798 30 C 10.776042 9.613617 7.361242 6.589643 7.309068 31 C 14.455584 13.198265 11.002237 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405804 4.217283 34 H 4.561070 3.807309 3.849484 2.806214 2.180823 35 H 6.134111 6.767229 6.219678 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686320 37 H 9.685361 7.907566 6.551032 5.711267 6.867079 38 H 11.509120 9.850288 8.174991 7.377835 8.443734 39 H 13.671026 12.122795 10.246617 9.478427 10.434584 40 H 12.512642 11.526287 9.154955 8.456390 9.010529 41 H 10.079013 9.078203 6.728453 5.978271 6.574097 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509103 7.707572 8.309213 7.852089 6.713301 24 C 6.610697 7.702138 8.074539 7.452028 6.352283 25 C 7.919208 8.922281 9.174649 8.490775 7.467097 26 C 9.044082 10.082898 10.428296 9.813480 8.782217 27 C 10.272656 11.249276 11.504052 10.845098 9.869076 28 C 10.513967 11.390273 11.474956 10.722583 9.826283 29 C 9.569427 10.382289 10.353042 9.530200 8.674621 30 C 8.241176 9.110861 9.149731 8.345397 7.422198 31 C 11.876410 12.705142 12.728597 11.956571 11.112022 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359197 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370993 8.575972 9.255121 8.866911 7.742785 38 H 9.086603 10.192746 10.675486 10.149245 9.077162 39 H 11.152528 12.153076 12.468186 11.851686 10.865036 40 H 9.983471 10.699603 10.530720 9.644221 8.878213 41 H 7.577295 8.379306 8.305180 7.428198 6.543017 42 H 4.074023 5.032237 5.119571 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907002 10.068040 11.413891 33 H 4.677298 5.292443 6.633099 7.236826 8.683985 34 H 3.900065 4.641355 6.316111 6.645580 8.018840 35 H 6.055597 7.136326 9.255105 8.987704 10.027564 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114524 43 H 2.762208 3.465096 5.203448 5.370445 6.685024 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551582 13.803897 14.028653 13.026264 11.695785 33 H 9.538219 10.891128 11.453354 10.759522 9.389149 34 H 9.029702 10.313553 10.694857 9.862987 8.514576 35 H 11.277347 12.308060 12.226394 11.087999 9.938582 36 H 6.273536 7.347523 7.337419 6.239080 4.936967 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324723 9.475661 9.584971 8.558941 7.270162 43 H 7.702337 8.952911 9.309841 8.492792 7.165696 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873940 4.171120 0.000000 34 H 12.084327 5.293167 3.905571 0.000000 35 H 13.437238 6.253932 7.399518 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615886 10.744236 7.243300 7.070904 10.186584 38 H 4.587020 12.549804 9.268188 8.943728 11.552489 39 H 2.679201 14.685621 11.606382 11.125644 13.273532 40 H 2.681504 13.369155 11.387853 10.377139 11.208264 41 H 4.603677 10.953882 8.965032 7.964022 9.080375 42 H 10.909970 4.599996 3.844975 4.543039 6.155045 43 H 10.686280 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630166 2.217915 0.000000 39 H 8.348694 4.668268 2.452871 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127671 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500674 10.409203 8.892942 43 H 3.312478 6.035284 7.669785 9.776331 9.020976 41 42 43 41 H 0.000000 42 H 6.530415 0.000000 43 H 6.653089 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595057422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000031 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1936 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000198 -0.000000068 -0.000000189 2 9 -0.000000672 0.000000786 0.000000286 3 9 0.000000128 0.000000096 0.000000157 4 8 -0.000000463 0.000000083 -0.000000193 5 1 -0.000000441 0.000000226 -0.000000098 6 7 -0.000000809 0.000000031 -0.000000480 7 7 -0.000000441 -0.000000027 -0.000000294 8 7 -0.000000466 -0.000000060 -0.000000332 9 7 0.000000242 -0.000000141 0.000000042 10 7 0.000001277 -0.000000464 0.000000402 11 6 -0.000000675 0.000000099 -0.000000415 12 6 -0.000000688 -0.000000033 -0.000000450 13 6 -0.000000251 -0.000000132 -0.000000255 14 6 -0.000000243 0.000000057 -0.000000102 15 6 -0.000000253 0.000000258 0.000000084 16 6 -0.000000479 0.000000456 0.000000077 17 6 -0.000000483 0.000000591 0.000000244 18 6 -0.000000296 0.000000625 0.000000363 19 6 -0.000000082 0.000000434 0.000000355 20 6 -0.000000167 0.000000255 0.000000128 21 6 -0.000000027 -0.000000033 -0.000000014 22 6 0.000000022 -0.000000021 -0.000000067 23 6 0.000000020 -0.000000151 -0.000000114 24 6 0.000000224 -0.000000154 -0.000000003 25 6 0.000000460 -0.000000238 0.000000095 26 6 0.000000473 -0.000000309 0.000000020 27 6 0.000000686 -0.000000357 0.000000124 28 6 0.000000885 -0.000000355 0.000000242 29 6 0.000000869 -0.000000280 0.000000290 30 6 0.000000666 -0.000000232 0.000000214 31 6 0.000001101 -0.000000418 0.000000331 32 1 -0.000000721 0.000000105 -0.000000376 33 1 -0.000000736 -0.000000050 -0.000000523 34 1 -0.000000610 0.000000451 0.000000024 35 1 -0.000000324 0.000000756 0.000000491 36 1 0.000000139 -0.000000023 0.000000058 37 1 -0.000000022 -0.000000183 -0.000000181 38 1 0.000000323 -0.000000293 -0.000000071 39 1 0.000000691 -0.000000406 0.000000070 40 1 0.000001031 -0.000000294 0.000000398 41 1 0.000000653 -0.000000183 0.000000254 42 1 -0.000000095 -0.000000162 -0.000000207 43 1 -0.000000251 -0.000000241 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000399 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 0.000000010 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= 1.23D-11 DEPred=-1.84D-12 R=-6.66D+00 Trust test=-6.66D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00338 0.00409 0.00517 0.00841 Eigenvalues --- 0.01225 0.01467 0.01485 0.01621 0.01736 Eigenvalues --- 0.01759 0.01792 0.01952 0.02013 0.02018 Eigenvalues --- 0.02020 0.02065 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02139 0.02160 0.02168 0.02241 Eigenvalues --- 0.02271 0.02323 0.02397 0.02431 0.02453 Eigenvalues --- 0.02509 0.03754 0.04636 0.04804 0.05478 Eigenvalues --- 0.05763 0.06364 0.06453 0.07222 0.07604 Eigenvalues --- 0.07833 0.08160 0.09480 0.12419 0.12920 Eigenvalues --- 0.14940 0.15397 0.15791 0.15920 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16034 0.16106 Eigenvalues --- 0.16250 0.17307 0.19108 0.19816 0.22041 Eigenvalues --- 0.22636 0.22776 0.23071 0.23210 0.23768 Eigenvalues --- 0.24004 0.24105 0.24427 0.24579 0.24917 Eigenvalues --- 0.25084 0.25102 0.25381 0.25747 0.25912 Eigenvalues --- 0.26581 0.28091 0.31126 0.33048 0.33543 Eigenvalues --- 0.34431 0.34636 0.35026 0.35117 0.35291 Eigenvalues --- 0.35385 0.35407 0.35483 0.35574 0.35728 Eigenvalues --- 0.35909 0.35984 0.36242 0.36604 0.38805 Eigenvalues --- 0.39074 0.39975 0.40410 0.41365 0.41966 Eigenvalues --- 0.42427 0.42695 0.44151 0.44780 0.44967 Eigenvalues --- 0.45342 0.45898 0.46109 0.46113 0.48071 Eigenvalues --- 0.48244 0.49622 0.50502 0.50646 0.51020 Eigenvalues --- 0.52395 0.53088 0.53597 0.54751 0.55581 Eigenvalues --- 0.58686 0.64658 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=-1.47192483D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.99915452D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78509 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 -0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 -0.00000 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0.00000 0.00003 0.00003 0.05841 D82 -3.08309 0.00000 0.00000 0.00003 0.00003 -3.08306 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.680049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177815 5.329229 7.730223 2 9 0 -0.352469 7.442804 1.382448 3 9 0 2.911033 10.177850 4.807655 4 8 0 2.682624 5.922035 5.015282 5 1 0 1.733412 5.730352 4.977669 6 7 0 5.247892 6.055602 1.650992 7 7 0 4.962070 8.134394 2.519946 8 7 0 4.760492 7.181951 3.475031 9 7 0 1.860819 7.715371 8.756004 10 7 0 -0.062196 9.163209 15.993530 11 6 0 5.250027 7.406120 1.452432 12 6 0 4.932705 5.954853 2.932710 13 6 0 4.388214 7.547643 4.827111 14 6 0 2.872752 7.325374 5.117549 15 6 0 1.983342 8.111515 4.084755 16 6 0 1.174383 7.414402 3.177093 17 6 0 0.427002 8.132331 2.250372 18 6 0 0.410629 9.531593 2.233923 19 6 0 1.240641 10.206262 3.112165 20 6 0 2.017316 9.506975 3.996674 21 6 0 2.518050 7.838147 6.464916 22 6 0 2.178750 7.114526 7.595241 23 6 0 1.753535 5.487969 9.367563 24 6 0 1.629719 6.834936 9.746588 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077166 6.424796 12.166358 27 6 0 0.734989 6.895691 13.427243 28 6 0 0.578266 8.275885 13.638742 29 6 0 0.769162 9.174214 12.574579 30 6 0 1.110785 8.693117 11.318208 31 6 0 0.224920 8.765766 14.938112 32 1 0 5.475528 7.864040 0.499096 33 1 0 4.818616 5.044441 3.501857 34 1 0 1.149740 6.332858 3.137403 35 1 0 -0.289844 10.037293 1.571068 36 1 0 2.519136 8.914713 6.591568 37 1 0 1.607335 4.609553 9.979811 38 1 0 1.197276 5.356375 12.027557 39 1 0 0.589911 6.202773 14.248209 40 1 0 0.648620 10.239214 12.738136 41 1 0 1.258526 9.380717 10.494314 42 1 0 4.640095 8.596529 4.962893 43 1 0 4.957688 6.938576 5.532859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152887 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495443 4.603904 0.969103 0.000000 6 N 6.849091 5.775854 5.693712 4.232835 4.850169 7 N 6.539726 5.478733 3.689997 4.039444 4.716360 8 N 5.311258 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703393 4.770348 4.228998 4.269936 10 N 9.380794 14.714883 11.618666 11.771201 11.677239 11 C 7.291270 5.603053 4.940738 4.635511 5.253767 12 C 5.567491 5.705293 5.043439 3.066113 3.803647 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399336 1.355107 4.110263 4.197376 3.861912 18 C 7.140877 2.381253 3.646062 5.091839 4.871070 19 C 6.781608 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716668 4.206047 2.886540 2.994320 23 C 1.698850 8.486383 6.642857 4.471462 4.396627 24 C 2.575517 8.617274 6.099991 4.932266 4.896269 25 C 4.011059 9.847843 7.101515 6.395432 6.336178 26 C 4.700105 10.925791 8.461619 7.346302 7.251908 27 C 6.082071 12.106155 9.476552 8.689211 8.587792 28 C 6.793521 12.319783 9.329918 9.183300 9.101005 29 C 6.343185 11.380669 8.119113 8.448726 8.396607 30 C 5.032686 10.120461 6.916113 7.062326 7.026242 31 C 8.220538 13.632301 10.575223 10.610828 10.521393 32 H 8.342025 5.909593 5.522139 5.653992 6.213989 33 H 4.993398 6.081460 5.629908 2.760994 3.488120 34 H 4.812298 2.562904 4.547071 2.458646 2.022441 35 H 8.135748 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261901 7.710821 5.246466 5.127720 38 H 4.407864 10.957794 8.849326 7.190148 7.080129 39 H 6.765253 12.959690 10.502995 9.471283 9.352737 40 H 7.178132 11.737706 8.247109 9.078418 9.040545 41 H 4.989974 9.453937 5.975307 6.634028 6.632048 42 H 4.939250 6.251109 2.348261 3.314719 4.082156 43 H 3.891799 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048249 0.000000 10 N 15.606494 14.416628 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815179 14.346693 13 C 3.612889 2.448795 1.449290 4.674619 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128859 16 C 4.557279 3.911112 3.605964 5.629034 12.994173 17 C 5.283279 4.543073 4.602407 6.674799 13.790447 18 C 5.985101 4.769652 5.097301 6.923818 13.772656 19 C 5.951560 4.300278 4.654834 6.200168 12.989031 20 C 5.277388 3.568792 3.633574 5.087785 12.180603 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773113 5.877552 4.862722 1.345164 8.930297 23 C 8.489889 8.011749 6.828857 2.312322 7.791515 24 C 8.901528 8.063343 7.018160 1.345298 6.878061 25 C 10.325225 9.372765 8.383128 2.446082 5.402306 26 C 11.318312 10.538902 9.469917 3.729639 4.841931 27 C 12.639309 11.763151 10.739327 4.874407 3.516101 28 C 13.055314 11.952630 11.044850 5.079394 2.596645 29 C 12.211041 10.943370 10.134179 4.231010 3.518594 30 C 10.840996 9.620497 8.781765 2.843136 4.843089 31 C 14.461079 13.306016 12.429083 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029558 34 H 4.368196 4.261531 3.724578 5.829722 13.219671 35 H 6.821054 5.666039 6.106059 7.851114 14.450718 36 H 6.326920 4.811957 4.211763 2.560583 9.753046 37 H 9.204018 8.906646 7.672795 3.347844 7.725796 38 H 11.161071 10.596496 9.443248 4.087567 5.639787 39 H 13.431616 12.664876 11.593700 5.836734 3.497938 40 H 12.711439 11.289265 10.585814 4.867913 3.501520 41 H 10.255524 8.880321 8.146697 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784194 12.004483 43 H 3.991586 3.241550 2.081531 4.536813 11.814138 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619218 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568174 2.581677 3.654543 23 C 8.863072 7.192526 5.639104 4.763541 5.902869 24 C 9.067849 7.623201 5.684935 4.818056 5.814727 25 C 10.432739 9.049765 7.005343 6.189095 7.091689 26 C 11.539669 10.017299 8.129475 7.329453 8.305328 27 C 12.807896 11.342011 9.366609 8.591024 9.503615 28 C 13.080060 11.788445 9.627610 8.875747 9.658153 29 C 12.120497 10.984762 8.704397 7.965589 8.641798 30 C 10.776048 9.613622 7.361249 6.589645 7.309067 31 C 14.455583 13.198263 11.002235 10.272741 11.014329 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685359 7.907563 6.551029 5.711266 6.867081 38 H 11.509105 9.850271 8.174971 7.377831 8.443743 39 H 13.671014 12.122781 10.246602 9.478426 10.434593 40 H 12.512652 11.526296 9.154967 8.456393 9.010526 41 H 10.079024 9.078215 6.728469 5.978275 6.574092 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540783 5.715958 6.141025 5.526016 4.324298 23 C 6.509107 7.707578 8.309218 7.852092 6.713303 24 C 6.610701 7.702143 8.074544 7.452032 6.352285 25 C 7.919213 8.922287 9.174656 8.490780 7.467100 26 C 9.044095 10.082915 10.428313 9.813492 8.782223 27 C 10.272668 11.249293 11.504069 10.845110 9.869083 28 C 10.513972 11.390280 11.474964 10.722590 9.826287 29 C 9.569424 10.382285 10.353039 9.530199 8.674622 30 C 8.241172 9.110856 9.149726 8.345395 7.422197 31 C 11.876415 12.705150 12.728605 11.956577 11.112026 32 H 5.086618 5.350379 5.607455 5.499853 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370997 8.575977 9.255126 8.866915 7.742787 38 H 9.086623 10.192772 10.675510 10.149261 9.077170 39 H 11.152545 12.153099 12.468209 11.851702 10.865044 40 H 9.983463 10.699592 10.530710 9.644215 8.878212 41 H 7.577282 8.379289 8.305164 7.428188 6.543013 42 H 4.074023 5.032237 5.119570 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752297 3.027932 2.515714 1.405306 27 C 7.248554 6.012037 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569834 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860393 9.907000 10.068038 11.413890 33 H 4.677299 5.292442 6.633095 7.236823 8.683982 34 H 3.900066 4.641356 6.316115 6.645584 8.018844 35 H 6.055597 7.136328 9.255111 8.987710 10.027572 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232705 4.868245 2.720718 2.752448 2.169527 39 H 8.183631 6.900556 5.068103 4.663199 3.411362 40 H 6.972315 6.209214 5.929243 4.636920 3.411843 41 H 4.494660 3.793027 4.082657 2.679157 2.152291 42 H 2.708190 3.896641 6.115267 5.920245 7.114521 43 H 2.762208 3.465093 5.203442 5.370440 6.685019 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551573 13.803890 14.028652 13.026270 11.695790 33 H 9.538208 10.891117 11.453351 10.759526 9.389153 34 H 9.029715 10.313565 10.694862 9.862983 8.514571 35 H 11.277368 12.308080 12.226403 11.087996 9.938577 36 H 6.273535 7.347522 7.337420 6.239083 4.936970 37 H 2.890877 4.227553 5.280979 5.317093 4.325895 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324710 9.475649 9.584968 8.558948 7.270171 43 H 7.702319 8.952894 9.309837 8.492799 7.165705 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873936 4.171120 0.000000 34 H 12.084332 5.293167 3.905573 0.000000 35 H 13.437248 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852910 5.460122 4.524652 5.861397 37 H 6.615884 10.744234 7.243297 7.070907 10.186590 38 H 4.587020 12.549790 9.268170 8.943748 11.552518 39 H 2.679201 14.685610 11.606367 11.125661 13.273560 40 H 2.681504 13.369165 11.387861 10.377129 11.208251 41 H 4.603677 10.953893 8.965043 7.964008 9.080356 42 H 10.909968 4.599997 3.844975 4.543039 6.155045 43 H 10.686275 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630162 2.217916 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559986 6.341969 4.964682 4.310061 0.000000 41 H 4.127677 4.811485 4.306961 4.963678 2.478657 42 H 2.693008 7.089646 8.500651 10.409186 8.892957 43 H 3.312479 6.035279 7.669756 9.776308 9.020991 41 42 43 41 H 0.000000 42 H 6.530434 0.000000 43 H 6.653110 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594079215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1974 1867. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000193 -0.000000057 -0.000000190 2 9 -0.000000679 0.000000779 0.000000277 3 9 0.000000072 0.000000073 0.000000123 4 8 -0.000000432 0.000000103 -0.000000209 5 1 -0.000000480 0.000000212 -0.000000107 6 7 -0.000000828 0.000000043 -0.000000504 7 7 -0.000000458 0.000000023 -0.000000282 8 7 -0.000000448 -0.000000042 -0.000000362 9 7 0.000000227 -0.000000097 0.000000048 10 7 0.000001282 -0.000000470 0.000000387 11 6 -0.000000666 0.000000024 -0.000000354 12 6 -0.000000681 -0.000000029 -0.000000466 13 6 -0.000000259 -0.000000101 -0.000000271 14 6 -0.000000248 0.000000043 -0.000000103 15 6 -0.000000266 0.000000251 0.000000063 16 6 -0.000000451 0.000000420 0.000000122 17 6 -0.000000479 0.000000636 0.000000257 18 6 -0.000000308 0.000000626 0.000000374 19 6 -0.000000132 0.000000434 0.000000305 20 6 -0.000000060 0.000000265 0.000000193 21 6 -0.000000020 0.000000013 -0.000000020 22 6 0.000000018 -0.000000095 -0.000000037 23 6 0.000000018 -0.000000158 -0.000000135 24 6 0.000000253 -0.000000171 0.000000008 25 6 0.000000456 -0.000000228 0.000000074 26 6 0.000000468 -0.000000294 0.000000037 27 6 0.000000674 -0.000000361 0.000000102 28 6 0.000000886 -0.000000353 0.000000248 29 6 0.000000886 -0.000000294 0.000000299 30 6 0.000000668 -0.000000231 0.000000215 31 6 0.000001099 -0.000000413 0.000000337 32 1 -0.000000725 0.000000102 -0.000000363 33 1 -0.000000732 -0.000000068 -0.000000528 34 1 -0.000000610 0.000000441 0.000000011 35 1 -0.000000307 0.000000761 0.000000498 36 1 0.000000133 -0.000000020 0.000000073 37 1 -0.000000024 -0.000000182 -0.000000185 38 1 0.000000308 -0.000000302 -0.000000071 39 1 0.000000685 -0.000000408 0.000000072 40 1 0.000001037 -0.000000283 0.000000402 41 1 0.000000662 -0.000000180 0.000000258 42 1 -0.000000101 -0.000000159 -0.000000211 43 1 -0.000000245 -0.000000254 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000009 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= 1.32D-11 DEPred=-1.68D-12 R=-7.85D+00 Trust test=-7.85D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00341 0.00409 0.00509 0.00846 Eigenvalues --- 0.01226 0.01467 0.01485 0.01620 0.01736 Eigenvalues --- 0.01759 0.01793 0.01952 0.02013 0.02018 Eigenvalues --- 0.02022 0.02066 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02137 0.02160 0.02168 0.02240 Eigenvalues --- 0.02263 0.02323 0.02398 0.02432 0.02454 Eigenvalues --- 0.02509 0.03753 0.04636 0.04804 0.05477 Eigenvalues --- 0.05765 0.06371 0.06471 0.07225 0.07607 Eigenvalues --- 0.07833 0.08160 0.09484 0.12414 0.12911 Eigenvalues --- 0.14919 0.15418 0.15793 0.15920 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16034 0.16106 Eigenvalues --- 0.16252 0.17292 0.19102 0.19842 0.22041 Eigenvalues --- 0.22646 0.22777 0.23072 0.23196 0.23768 Eigenvalues --- 0.23999 0.24107 0.24425 0.24575 0.24915 Eigenvalues --- 0.25086 0.25103 0.25383 0.25743 0.25902 Eigenvalues --- 0.26589 0.28099 0.31133 0.33047 0.33537 Eigenvalues --- 0.34431 0.34638 0.35026 0.35119 0.35292 Eigenvalues --- 0.35386 0.35407 0.35482 0.35574 0.35726 Eigenvalues --- 0.35911 0.35982 0.36255 0.36607 0.38823 Eigenvalues --- 0.39072 0.39975 0.40403 0.41362 0.41966 Eigenvalues --- 0.42421 0.42684 0.44152 0.44777 0.44967 Eigenvalues --- 0.45334 0.45895 0.46110 0.46115 0.48091 Eigenvalues --- 0.48237 0.49623 0.50502 0.50650 0.51016 Eigenvalues --- 0.52390 0.53088 0.53586 0.54761 0.55587 Eigenvalues --- 0.58699 0.64679 1.25646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.01616715D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00259817D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 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2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09279 -0.00000 0.00000 -0.00005 -0.00005 -3.09284 D80 0.04893 -0.00000 0.00000 -0.00004 -0.00004 0.04888 D81 0.05841 -0.00000 0.00000 -0.00005 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-3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.228859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177830 5.329229 7.730226 2 9 0 -0.352474 7.442781 1.382457 3 9 0 2.911020 10.177851 4.807653 4 8 0 2.682637 5.922034 5.015284 5 1 0 1.733427 5.730346 4.977672 6 7 0 5.247894 6.055615 1.650987 7 7 0 4.962065 8.134406 2.519942 8 7 0 4.760494 7.181962 3.475028 9 7 0 1.860823 7.715370 8.756005 10 7 0 -0.062202 9.163213 15.993526 11 6 0 5.250022 7.406133 1.452427 12 6 0 4.932711 5.954864 2.932706 13 6 0 4.388217 7.547653 4.827108 14 6 0 2.872758 7.325375 5.117550 15 6 0 1.983340 8.111509 4.084757 16 6 0 1.174383 7.414390 3.177098 17 6 0 0.426995 8.132314 2.250378 18 6 0 0.410613 9.531575 2.233929 19 6 0 1.240624 10.206250 3.112167 20 6 0 2.017306 9.506970 3.996676 21 6 0 2.518055 7.838147 6.464917 22 6 0 2.178758 7.114525 7.595243 23 6 0 1.753547 5.487968 9.367565 24 6 0 1.629724 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077116 6.424793 12.166346 27 6 0 0.734936 6.895689 13.427231 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769210 9.174219 12.574588 30 6 0 1.110835 8.693121 11.318218 31 6 0 0.224915 8.765770 14.938109 32 1 0 5.475518 7.864054 0.499091 33 1 0 4.818628 5.044452 3.501853 34 1 0 1.149747 6.332847 3.137408 35 1 0 -0.289865 10.037271 1.571075 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607353 4.609552 9.979814 38 1 0 1.197183 5.356368 12.027537 39 1 0 0.589817 6.202769 14.248187 40 1 0 0.648707 10.239222 12.738153 41 1 0 1.258615 9.380723 10.494333 42 1 0 4.640092 8.596541 4.962889 43 1 0 4.957697 6.938590 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849094 5.775851 5.693711 4.232834 4.850166 7 N 6.539729 5.478735 3.689997 4.039444 4.716359 8 N 5.311261 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714873 11.618662 11.771201 11.677239 11 C 7.291273 5.603052 4.940738 4.635511 5.253766 12 C 5.567494 5.705291 5.043439 3.066111 3.803644 13 C 4.270283 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527964 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486375 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932266 4.896267 25 C 4.011060 9.847835 7.101514 6.395432 6.336177 26 C 4.700106 10.925763 8.461620 7.346302 7.251899 27 C 6.082072 12.106128 9.476552 8.689211 8.587785 28 C 6.793522 12.319773 9.329915 9.183300 9.101004 29 C 6.343185 11.380679 8.119107 8.448726 8.396613 30 C 5.032686 10.120473 6.916108 7.062326 7.026249 31 C 8.220539 13.632291 10.575219 10.610828 10.521393 32 H 8.342027 5.909593 5.522139 5.653992 6.213988 33 H 4.993401 6.081456 5.629908 2.760993 3.488117 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135744 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261893 7.710821 5.246466 5.127719 38 H 4.407866 10.957750 8.849330 7.190148 7.080114 39 H 6.765254 12.959650 10.502997 9.471282 9.352725 40 H 7.178132 11.737729 8.247100 9.078419 9.040556 41 H 4.989975 9.453968 5.975298 6.634029 6.632062 42 H 4.939253 6.251109 2.348261 3.314719 4.082156 43 H 3.891805 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128854 16 C 4.557277 3.911113 3.605964 5.629031 12.994166 17 C 5.283277 4.543075 4.602407 6.674795 13.790438 18 C 5.985099 4.769654 5.097301 6.923814 13.772646 19 C 5.951558 4.300279 4.654834 6.200165 12.989022 20 C 5.277386 3.568792 3.633574 5.087783 12.180597 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773113 5.877553 4.862724 1.345164 8.930296 23 C 8.489892 8.011752 6.828861 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372767 8.383132 2.446082 5.402306 26 C 11.318324 10.538915 9.469931 3.729640 4.841931 27 C 12.639321 11.763162 10.739339 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079394 2.596645 29 C 12.211034 10.943361 10.134172 4.231009 3.518594 30 C 10.840989 9.620489 8.781757 2.843135 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029561 34 H 4.368194 4.261531 3.724578 5.829719 13.219666 35 H 6.821052 5.666040 6.106059 7.851109 14.450706 36 H 6.326919 4.811957 4.211762 2.560583 9.753044 37 H 9.204021 8.906649 7.672799 3.347844 7.725800 38 H 11.161093 10.596518 9.443272 4.087569 5.639787 39 H 13.431633 12.664893 11.593719 5.836735 3.497938 40 H 12.711426 11.289249 10.585798 4.867911 3.501520 41 H 10.255509 8.880302 8.146677 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343045 5.807798 5.146053 4.386883 2.813472 19 C 5.164366 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863075 7.192530 5.639108 4.763542 5.902866 24 C 9.067852 7.623204 5.684939 4.818056 5.814724 25 C 10.432741 9.049768 7.005347 6.189095 7.091686 26 C 11.539681 10.017313 8.129491 7.329455 8.305320 27 C 12.807906 11.342024 9.366623 8.591025 9.503606 28 C 13.080062 11.788448 9.627613 8.875746 9.658149 29 C 12.120489 10.984756 8.704388 7.965586 8.641799 30 C 10.776040 9.613615 7.361239 6.589643 7.309069 31 C 14.455584 13.198266 11.002237 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807307 3.849484 2.806214 2.180823 35 H 6.134110 6.767229 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911295 2.196310 2.686321 37 H 9.685362 7.907566 6.551032 5.711266 6.867079 38 H 11.509126 9.850295 8.174998 7.377836 8.443731 39 H 13.671030 12.122800 10.246623 9.478428 10.434581 40 H 12.512638 11.526283 9.154950 8.456389 9.010531 41 H 10.079008 9.078198 6.728446 5.978270 6.574100 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020983 4.298916 3.021247 22 C 4.540781 5.715955 6.141023 5.526014 4.324297 23 C 6.509103 7.707571 8.309212 7.852088 6.713300 24 C 6.610696 7.702137 8.074538 7.452027 6.352282 25 C 7.919207 8.922280 9.174648 8.490773 7.467096 26 C 9.044078 10.082892 10.428291 9.813476 8.782215 27 C 10.272652 11.249271 11.504047 10.845094 9.869074 28 C 10.513966 11.390271 11.474955 10.722582 9.826282 29 C 9.569429 10.382292 10.353045 9.530201 8.674621 30 C 8.241179 9.110865 9.149734 8.345398 7.422198 31 C 11.876409 12.705141 12.728595 11.956569 11.112021 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359196 5.512488 6.416580 6.292705 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575971 9.255120 8.866911 7.742785 38 H 9.086597 10.192737 10.675477 10.149239 9.077159 39 H 11.152522 12.153068 12.468178 11.851681 10.865033 40 H 9.983476 10.699609 10.530726 9.644224 8.878214 41 H 7.577301 8.379314 8.305188 7.428202 6.543019 42 H 4.074023 5.032237 5.119571 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806722 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907002 10.068040 11.413892 33 H 4.677298 5.292443 6.633099 7.236826 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255104 8.987703 10.027562 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972310 6.209212 5.929245 4.636920 3.411843 41 H 4.494654 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114525 43 H 2.762208 3.465097 5.203449 5.370446 6.685025 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551584 13.803900 14.028653 13.026262 11.695783 33 H 9.538223 10.891131 11.453355 10.759520 9.389146 34 H 9.029698 10.313549 10.694857 9.862990 8.514579 35 H 11.277340 12.308053 12.226392 11.088002 9.938586 36 H 6.273537 7.347523 7.337418 6.239078 4.936965 37 H 2.890878 4.227554 5.280983 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324728 9.475665 9.584971 8.558937 7.270158 43 H 7.702344 8.952916 9.309842 8.492788 7.165692 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873940 4.171120 0.000000 34 H 12.084327 5.293167 3.905569 0.000000 35 H 13.437236 6.253932 7.399516 4.271843 0.000000 36 H 8.657387 6.852910 5.460121 4.524653 5.861398 37 H 6.615887 10.744236 7.243301 7.070903 10.186583 38 H 4.587020 12.549809 9.268195 8.943721 11.552478 39 H 2.679201 14.685625 11.606387 11.125639 13.273523 40 H 2.681504 13.369150 11.387849 10.377144 11.208271 41 H 4.603677 10.953877 8.965027 7.964028 9.080384 42 H 10.909970 4.599996 3.844975 4.543039 6.155045 43 H 10.686281 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630167 2.217914 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559979 6.341973 4.964681 4.310061 0.000000 41 H 4.127668 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089650 8.500682 10.409209 8.892935 43 H 3.312478 6.035285 7.669796 9.776339 9.020969 41 42 43 41 H 0.000000 42 H 6.530406 0.000000 43 H 6.653080 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595316690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.24D-15 for 3033 2942. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000199 -0.000000089 -0.000000187 2 9 -0.000000664 0.000000797 0.000000300 3 9 0.000000124 0.000000087 0.000000148 4 8 -0.000000479 0.000000074 -0.000000192 5 1 -0.000000427 0.000000228 -0.000000095 6 7 -0.000000806 0.000000033 -0.000000454 7 7 -0.000000437 -0.000000026 -0.000000313 8 7 -0.000000481 -0.000000062 -0.000000286 9 7 0.000000245 -0.000000141 0.000000045 10 7 0.000001274 -0.000000460 0.000000412 11 6 -0.000000675 0.000000100 -0.000000434 12 6 -0.000000681 -0.000000046 -0.000000493 13 6 -0.000000245 -0.000000140 -0.000000254 14 6 -0.000000217 0.000000051 -0.000000096 15 6 -0.000000258 0.000000301 0.000000084 16 6 -0.000000494 0.000000465 0.000000062 17 6 -0.000000497 0.000000540 0.000000218 18 6 -0.000000288 0.000000636 0.000000365 19 6 -0.000000043 0.000000423 0.000000396 20 6 -0.000000193 0.000000263 0.000000111 21 6 -0.000000034 -0.000000031 -0.000000017 22 6 0.000000021 -0.000000004 -0.000000067 23 6 0.000000018 -0.000000134 -0.000000106 24 6 0.000000213 -0.000000171 -0.000000006 25 6 0.000000462 -0.000000243 0.000000105 26 6 0.000000479 -0.000000303 0.000000005 27 6 0.000000692 -0.000000371 0.000000131 28 6 0.000000885 -0.000000352 0.000000238 29 6 0.000000865 -0.000000269 0.000000276 30 6 0.000000664 -0.000000238 0.000000218 31 6 0.000001104 -0.000000421 0.000000327 32 1 -0.000000721 0.000000106 -0.000000374 33 1 -0.000000737 -0.000000040 -0.000000521 34 1 -0.000000607 0.000000452 0.000000031 35 1 -0.000000332 0.000000758 0.000000487 36 1 0.000000142 -0.000000020 0.000000051 37 1 -0.000000020 -0.000000181 -0.000000182 38 1 0.000000326 -0.000000290 -0.000000068 39 1 0.000000693 -0.000000402 0.000000071 40 1 0.000001029 -0.000000297 0.000000400 41 1 0.000000650 -0.000000183 0.000000255 42 1 -0.000000093 -0.000000163 -0.000000205 43 1 -0.000000255 -0.000000237 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000399 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 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 1.82D-12 DEPred=-3.23D-12 R=-5.63D-01 Trust test=-5.63D-01 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00337 0.00409 0.00518 0.00840 Eigenvalues --- 0.01223 0.01467 0.01486 0.01621 0.01736 Eigenvalues --- 0.01759 0.01793 0.01952 0.02013 0.02018 Eigenvalues --- 0.02019 0.02063 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02139 0.02160 0.02168 0.02240 Eigenvalues --- 0.02273 0.02324 0.02398 0.02432 0.02453 Eigenvalues --- 0.02509 0.03758 0.04635 0.04804 0.05478 Eigenvalues --- 0.05764 0.06363 0.06451 0.07220 0.07602 Eigenvalues --- 0.07829 0.08160 0.09481 0.12411 0.12913 Eigenvalues --- 0.14942 0.15393 0.15792 0.15920 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16034 0.16106 Eigenvalues --- 0.16249 0.17306 0.19109 0.19808 0.22040 Eigenvalues --- 0.22637 0.22779 0.23072 0.23204 0.23768 Eigenvalues --- 0.24002 0.24109 0.24431 0.24577 0.24917 Eigenvalues --- 0.25083 0.25104 0.25385 0.25748 0.25919 Eigenvalues --- 0.26585 0.28095 0.31120 0.33050 0.33543 Eigenvalues --- 0.34431 0.34635 0.35026 0.35118 0.35291 Eigenvalues --- 0.35385 0.35407 0.35482 0.35574 0.35727 Eigenvalues --- 0.35911 0.35985 0.36251 0.36608 0.38805 Eigenvalues --- 0.39064 0.39986 0.40404 0.41362 0.41966 Eigenvalues --- 0.42431 0.42727 0.44148 0.44789 0.44967 Eigenvalues --- 0.45329 0.45896 0.46109 0.46120 0.48065 Eigenvalues --- 0.48255 0.49610 0.50509 0.50652 0.51012 Eigenvalues --- 0.52382 0.53089 0.53603 0.54772 0.55595 Eigenvalues --- 0.58690 0.64674 1.25653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.28334811D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.03770700D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09284 0.00000 0.00000 0.00006 0.00006 -3.09278 D80 0.04888 0.00000 0.00000 0.00006 0.00006 0.04894 D81 0.05836 0.00000 0.00000 0.00006 0.00006 0.05842 D82 -3.08310 0.00000 0.00000 0.00006 0.00006 -3.08304 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.426916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177810 5.329229 7.730222 2 9 0 -0.352467 7.442810 1.382444 3 9 0 2.911036 10.177850 4.807656 4 8 0 2.682619 5.922035 5.015281 5 1 0 1.733407 5.730354 4.977667 6 7 0 5.247891 6.055598 1.650994 7 7 0 4.962072 8.134390 2.519948 8 7 0 4.760491 7.181948 3.475033 9 7 0 1.860817 7.715371 8.756004 10 7 0 -0.062193 9.163207 15.993532 11 6 0 5.250028 7.406116 1.452434 12 6 0 4.932702 5.954849 2.932712 13 6 0 4.388212 7.547641 4.827112 14 6 0 2.872750 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414405 3.177091 17 6 0 0.427004 8.132336 2.250369 18 6 0 0.410634 9.531597 2.233921 19 6 0 1.240646 10.206265 3.112163 20 6 0 2.017319 9.506977 3.996674 21 6 0 2.518047 7.838147 6.464916 22 6 0 2.178747 7.114526 7.595241 23 6 0 1.753532 5.487969 9.367562 24 6 0 1.629717 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077181 6.424797 12.166361 27 6 0 0.735005 6.895691 13.427247 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769148 9.174213 12.574576 30 6 0 1.110771 8.693116 11.318205 31 6 0 0.224923 8.765765 14.938113 32 1 0 5.475531 7.864036 0.499099 33 1 0 4.818612 5.044438 3.501858 34 1 0 1.149738 6.332862 3.137400 35 1 0 -0.289838 10.037299 1.571065 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607330 4.609554 9.979811 38 1 0 1.197304 5.356377 12.027563 39 1 0 0.589938 6.202774 14.248215 40 1 0 0.648596 10.239212 12.738131 41 1 0 1.258501 9.380716 10.494309 42 1 0 4.640095 8.596527 4.962895 43 1 0 4.957684 6.938573 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152889 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232835 4.850169 7 N 6.539725 5.478733 3.689997 4.039444 4.716360 8 N 5.311256 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703396 4.770348 4.228998 4.269936 10 N 9.380793 14.714888 11.618667 11.771201 11.677240 11 C 7.291269 5.603052 4.940739 4.635511 5.253767 12 C 5.567489 5.705293 5.043440 3.066112 3.803647 13 C 4.270278 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107429 2.356445 3.648470 2.807292 2.527966 17 C 6.399338 1.355107 4.110263 4.197377 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871071 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206047 2.886540 2.994320 23 C 1.698850 8.486386 6.642857 4.471462 4.396627 24 C 2.575517 8.617277 6.099991 4.932266 4.896269 25 C 4.011059 9.847847 7.101516 6.395432 6.336179 26 C 4.700104 10.925801 8.461618 7.346302 7.251911 27 C 6.082071 12.106165 9.476552 8.689211 8.587795 28 C 6.793521 12.319787 9.329919 9.183300 9.101006 29 C 6.343184 11.380668 8.119115 8.448726 8.396605 30 C 5.032686 10.120458 6.916115 7.062326 7.026241 31 C 8.220537 13.632306 10.575224 10.610828 10.521394 32 H 8.342024 5.909593 5.522140 5.653992 6.213990 33 H 4.993396 6.081460 5.629909 2.760994 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135750 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261904 7.710821 5.246466 5.127721 38 H 4.407864 10.957808 8.849324 7.190148 7.080134 39 H 6.765253 12.959702 10.502994 9.471283 9.352741 40 H 7.178132 11.737701 8.247111 9.078418 9.040543 41 H 4.989974 9.453929 5.975309 6.634028 6.632044 42 H 4.939249 6.251109 2.348260 3.314719 4.082156 43 H 3.891797 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606493 14.416628 13.560844 7.627320 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128688 14 C 4.389832 3.430350 2.506391 3.796639 11.413963 15 C 4.561498 3.364814 2.991390 4.689619 12.128861 16 C 4.557279 3.911112 3.605964 5.629036 12.994175 17 C 5.283280 4.543073 4.602407 6.674801 13.790451 18 C 5.985101 4.769653 5.097301 6.923820 13.772661 19 C 5.951560 4.300278 4.654834 6.200170 12.989035 20 C 5.277388 3.568793 3.633575 5.087786 12.180606 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862721 1.345164 8.930297 23 C 8.489887 8.011747 6.828856 2.312322 7.791515 24 C 8.901527 8.063342 7.018159 1.345298 6.878061 25 C 10.325224 9.372764 8.383127 2.446082 5.402306 26 C 11.318307 10.538898 9.469912 3.729639 4.841931 27 C 12.639305 11.763148 10.739323 4.874406 3.516101 28 C 13.055312 11.952630 11.044849 5.079394 2.596645 29 C 12.211042 10.943372 10.134181 4.231011 3.518594 30 C 10.840998 9.620500 8.781767 2.843137 4.843089 31 C 14.461077 13.306015 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029556 34 H 4.368196 4.261530 3.724578 5.829724 13.219673 35 H 6.821054 5.666039 6.106059 7.851116 14.450724 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204016 8.906644 7.672794 3.347844 7.725795 38 H 11.161064 10.596489 9.443240 4.087566 5.639787 39 H 13.431611 12.664870 11.593694 5.836734 3.497938 40 H 12.711442 11.289270 10.585818 4.867914 3.501520 41 H 10.255528 8.880326 8.146702 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536811 11.814136 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831075 2.579234 1.573445 0.000000 16 C 4.425539 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568173 2.581677 3.654543 23 C 8.863071 7.192524 5.639102 4.763541 5.902870 24 C 9.067848 7.623199 5.684934 4.818056 5.814728 25 C 10.432738 9.049763 7.005341 6.189095 7.091690 26 C 11.539665 10.017294 8.129470 7.329453 8.305331 27 C 12.807893 11.342007 9.366604 8.591023 9.503618 28 C 13.080060 11.788444 9.627609 8.875747 9.658155 29 C 12.120499 10.984764 8.704399 7.965589 8.641798 30 C 10.776050 9.613624 7.361251 6.589646 7.309067 31 C 14.455583 13.198261 11.002234 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907561 6.551027 5.711266 6.867082 38 H 11.509099 9.850263 8.174963 7.377830 8.443747 39 H 13.671009 12.122775 10.246596 9.478425 10.434597 40 H 12.512656 11.526300 9.154971 8.456394 9.010526 41 H 10.079029 9.078219 6.728475 5.978276 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713959 5.020984 4.298917 3.021248 22 C 4.540784 5.715959 6.141027 5.526017 4.324299 23 C 6.509109 7.707580 8.309221 7.852094 6.713304 24 C 6.610703 7.702146 8.074547 7.452034 6.352286 25 C 7.919215 8.922291 9.174659 8.490782 7.467102 26 C 9.044101 10.082923 10.428321 9.813497 8.782226 27 C 10.272674 11.249301 11.504077 10.845115 9.869086 28 C 10.513975 11.390283 11.474968 10.722593 9.826289 29 C 9.569424 10.382284 10.353039 9.530200 8.674622 30 C 8.241170 9.110854 9.149725 8.345394 7.422198 31 C 11.876418 12.705154 12.728610 11.956581 11.112028 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370999 8.575980 9.255129 8.866917 7.742788 38 H 9.086631 10.192783 10.675521 10.149268 9.077174 39 H 11.152552 12.153110 12.468219 11.851709 10.865048 40 H 9.983460 10.699588 10.530707 9.644214 8.878212 41 H 7.577277 8.379283 8.305158 7.428184 6.543012 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906998 10.068037 11.413889 33 H 4.677298 5.292441 6.633093 7.236821 8.683980 34 H 3.900066 4.641358 6.316117 6.645586 8.018846 35 H 6.055598 7.136330 9.255114 8.987713 10.027576 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232703 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494662 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465092 5.203439 5.370437 6.685016 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551570 13.803887 14.028651 13.026272 11.695793 33 H 9.538203 10.891112 11.453349 10.759526 9.389154 34 H 9.029721 10.313570 10.694864 9.862982 8.514569 35 H 11.277377 12.308090 12.226408 11.087995 9.938575 36 H 6.273534 7.347522 7.337421 6.239085 4.936972 37 H 2.890877 4.227552 5.280978 5.317092 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324704 9.475644 9.584967 8.558951 7.270174 43 H 7.702311 8.952887 9.309834 8.492801 7.165708 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873934 4.171120 0.000000 34 H 12.084334 5.293167 3.905573 0.000000 35 H 13.437253 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744232 7.243295 7.070909 10.186593 38 H 4.587020 12.549784 9.268161 8.943756 11.552531 39 H 2.679201 14.685606 11.606361 11.125669 13.273573 40 H 2.681504 13.369169 11.387864 10.377126 11.208247 41 H 4.603677 10.953898 8.965047 7.964003 9.080349 42 H 10.909967 4.599997 3.844975 4.543039 6.155044 43 H 10.686273 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630160 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559989 6.341968 4.964682 4.310061 0.000000 41 H 4.127680 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500642 10.409179 8.892963 43 H 3.312479 6.035277 7.669743 9.776298 9.020997 41 42 43 41 H 0.000000 42 H 6.530442 0.000000 43 H 6.653118 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593627625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 947 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2609 1226. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000190 -0.000000062 -0.000000190 2 9 -0.000000678 0.000000779 0.000000278 3 9 0.000000101 0.000000102 0.000000156 4 8 -0.000000431 0.000000118 -0.000000211 5 1 -0.000000484 0.000000205 -0.000000108 6 7 -0.000000828 0.000000046 -0.000000517 7 7 -0.000000469 0.000000015 -0.000000261 8 7 -0.000000443 -0.000000023 -0.000000373 9 7 0.000000224 -0.000000097 0.000000040 10 7 0.000001285 -0.000000473 0.000000377 11 6 -0.000000664 0.000000009 -0.000000344 12 6 -0.000000684 -0.000000016 -0.000000459 13 6 -0.000000261 -0.000000107 -0.000000294 14 6 -0.000000236 0.000000061 -0.000000131 15 6 -0.000000283 0.000000201 0.000000056 16 6 -0.000000434 0.000000434 0.000000144 17 6 -0.000000462 0.000000673 0.000000270 18 6 -0.000000313 0.000000617 0.000000385 19 6 -0.000000175 0.000000448 0.000000252 20 6 -0.000000069 0.000000218 0.000000180 21 6 -0.000000021 0.000000022 -0.000000026 22 6 0.000000008 -0.000000100 -0.000000012 23 6 0.000000016 -0.000000161 -0.000000135 24 6 0.000000271 -0.000000171 -0.000000004 25 6 0.000000450 -0.000000228 0.000000075 26 6 0.000000466 -0.000000296 0.000000042 27 6 0.000000667 -0.000000371 0.000000103 28 6 0.000000886 -0.000000359 0.000000254 29 6 0.000000894 -0.000000288 0.000000297 30 6 0.000000672 -0.000000228 0.000000207 31 6 0.000001095 -0.000000407 0.000000352 32 1 -0.000000726 0.000000104 -0.000000361 33 1 -0.000000731 -0.000000077 -0.000000526 34 1 -0.000000609 0.000000446 0.000000013 35 1 -0.000000293 0.000000754 0.000000510 36 1 0.000000132 -0.000000018 0.000000077 37 1 -0.000000025 -0.000000181 -0.000000188 38 1 0.000000301 -0.000000301 -0.000000070 39 1 0.000000682 -0.000000406 0.000000070 40 1 0.000001040 -0.000000280 0.000000403 41 1 0.000000666 -0.000000181 0.000000260 42 1 -0.000000101 -0.000000164 -0.000000209 43 1 -0.000000245 -0.000000256 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000400 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 0.000000017 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= 1.50D-11 DEPred=-5.43D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00343 0.00409 0.00505 0.00847 Eigenvalues --- 0.01227 0.01466 0.01485 0.01620 0.01736 Eigenvalues --- 0.01759 0.01794 0.01952 0.02014 0.02018 Eigenvalues --- 0.02022 0.02067 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02136 0.02160 0.02168 0.02240 Eigenvalues --- 0.02261 0.02322 0.02398 0.02433 0.02454 Eigenvalues --- 0.02509 0.03754 0.04636 0.04804 0.05477 Eigenvalues --- 0.05766 0.06373 0.06476 0.07226 0.07607 Eigenvalues --- 0.07834 0.08160 0.09485 0.12417 0.12908 Eigenvalues --- 0.14897 0.15426 0.15793 0.15919 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16034 0.16106 Eigenvalues --- 0.16253 0.17286 0.19103 0.19852 0.22041 Eigenvalues --- 0.22649 0.22775 0.23073 0.23182 0.23769 Eigenvalues --- 0.23997 0.24110 0.24426 0.24571 0.24915 Eigenvalues --- 0.25085 0.25104 0.25386 0.25741 0.25900 Eigenvalues --- 0.26593 0.28103 0.31133 0.33048 0.33541 Eigenvalues --- 0.34431 0.34639 0.35026 0.35121 0.35292 Eigenvalues --- 0.35386 0.35407 0.35481 0.35574 0.35726 Eigenvalues --- 0.35912 0.35982 0.36259 0.36608 0.38828 Eigenvalues --- 0.39073 0.39990 0.40382 0.41363 0.41967 Eigenvalues --- 0.42422 0.42658 0.44153 0.44778 0.44968 Eigenvalues --- 0.45319 0.45892 0.46109 0.46114 0.48090 Eigenvalues --- 0.48257 0.49625 0.50501 0.50654 0.51012 Eigenvalues --- 0.52381 0.53090 0.53584 0.54776 0.55589 Eigenvalues --- 0.58705 0.64695 1.25641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.43164368D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00736985D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 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2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 -0.00000 0.00000 0.00001 0.00001 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00008 -0.00008 -3.09286 D80 0.04894 -0.00000 0.00000 -0.00008 -0.00008 0.04886 D81 0.05842 -0.00000 0.00000 -0.00008 -0.00008 0.05834 D82 -3.08304 -0.00000 0.00000 -0.00008 -0.00008 -3.08312 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00001 0.00001 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.835207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177836 5.329229 7.730228 2 9 0 -0.352474 7.442771 1.382459 3 9 0 2.911013 10.177852 4.807652 4 8 0 2.682643 5.922034 5.015286 5 1 0 1.733433 5.730343 4.977673 6 7 0 5.247895 6.055621 1.650986 7 7 0 4.962064 8.134411 2.519941 8 7 0 4.760495 7.181967 3.475027 9 7 0 1.860825 7.715369 8.756006 10 7 0 -0.062204 9.163215 15.993525 11 6 0 5.250021 7.406139 1.452426 12 6 0 4.932712 5.954870 2.932705 13 6 0 4.388218 7.547658 4.827107 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983339 8.111506 4.084758 16 6 0 1.174384 7.414385 3.177099 17 6 0 0.426993 8.132306 2.250380 18 6 0 0.410607 9.531567 2.233929 19 6 0 1.240615 10.206245 3.112167 20 6 0 2.017300 9.506967 3.996675 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178761 7.114525 7.595244 23 6 0 1.753552 5.487968 9.367566 24 6 0 1.629726 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077093 6.424791 12.166341 27 6 0 0.734913 6.895688 13.427225 28 6 0 0.578263 8.275888 13.638740 29 6 0 0.769233 9.174221 12.574593 30 6 0 1.110858 8.693122 11.318223 31 6 0 0.224914 8.765771 14.938108 32 1 0 5.475516 7.864060 0.499089 33 1 0 4.818631 5.044457 3.501852 34 1 0 1.149751 6.332841 3.137409 35 1 0 -0.289873 10.037260 1.571076 36 1 0 2.519135 8.914713 6.591570 37 1 0 1.607361 4.609551 9.979816 38 1 0 1.197141 5.356365 12.027528 39 1 0 0.589775 6.202767 14.248177 40 1 0 0.648747 10.239226 12.738162 41 1 0 1.258656 9.380725 10.494342 42 1 0 4.640090 8.596547 4.962887 43 1 0 4.957700 6.938597 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152880 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775848 5.693711 4.232833 4.850165 7 N 6.539730 5.478735 3.689998 4.039445 4.716360 8 N 5.311262 5.530760 3.764545 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269936 10 N 9.380795 14.714872 11.618660 11.771201 11.677239 11 C 7.291274 5.603051 4.940738 4.635511 5.253765 12 C 5.567494 5.705288 5.043438 3.066110 3.803643 13 C 4.270284 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479656 2.555326 16 C 5.107423 2.356445 3.648470 2.807291 2.527963 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781604 3.628583 2.380274 4.904668 4.874082 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850441 2.893987 2.408321 2.696362 22 C 1.790392 6.716665 4.206046 2.886540 2.994320 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932266 4.896268 25 C 4.011060 9.847833 7.101513 6.395432 6.336177 26 C 4.700106 10.925752 8.461621 7.346302 7.251896 27 C 6.082072 12.106119 9.476552 8.689210 8.587782 28 C 6.793522 12.319772 9.329914 9.183300 9.101005 29 C 6.343185 11.380686 8.119105 8.448726 8.396616 30 C 5.032687 10.120481 6.916105 7.062327 7.026253 31 C 8.220539 13.632290 10.575218 10.610828 10.521393 32 H 8.342028 5.909593 5.522139 5.653993 6.213988 33 H 4.993401 6.081452 5.629907 2.760990 3.488114 34 H 4.812294 2.562903 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127609 2.220686 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127719 38 H 4.407866 10.957732 8.849332 7.190148 7.080107 39 H 6.765255 12.959635 10.502997 9.471282 9.352720 40 H 7.178133 11.737742 8.247096 9.078419 9.040561 41 H 4.989975 9.453985 5.975294 6.634029 6.632069 42 H 4.939255 6.251108 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430351 2.506391 3.796639 11.413961 15 C 4.561495 3.364815 2.991389 4.689615 12.128853 16 C 4.557275 3.911114 3.605963 5.629031 12.994165 17 C 5.283275 4.543075 4.602406 6.674794 13.790437 18 C 5.985097 4.769655 5.097300 6.923813 13.772644 19 C 5.951557 4.300280 4.654834 6.200164 12.989020 20 C 5.277385 3.568793 3.633574 5.087783 12.180596 21 C 5.814066 4.650139 3.794542 2.386653 9.960317 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011753 6.828862 2.312322 7.791518 24 C 8.901532 8.063347 7.018165 1.345298 6.878062 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318329 10.538920 9.469937 3.729640 4.841931 27 C 12.639325 11.763167 10.739344 4.874407 3.516102 28 C 13.055316 11.952632 11.044853 5.079393 2.596645 29 C 12.211031 10.943357 10.134167 4.231008 3.518595 30 C 10.840985 9.620484 8.781752 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029562 34 H 4.368191 4.261532 3.724577 5.829720 13.219666 35 H 6.821049 5.666041 6.106058 7.851108 14.450704 36 H 6.326919 4.811957 4.211762 2.560582 9.753042 37 H 9.204022 8.906650 7.672800 3.347844 7.725801 38 H 11.161101 10.596527 9.443282 4.087570 5.639786 39 H 13.431640 12.664900 11.593727 5.836735 3.497938 40 H 12.711419 11.289242 10.585791 4.867910 3.501520 41 H 10.255501 8.880293 8.146668 2.481498 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991587 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831072 2.579234 1.573445 0.000000 16 C 4.425537 4.039176 3.615109 2.580262 1.401510 17 C 4.942231 5.050575 4.761580 3.854034 2.405741 18 C 5.343045 5.807796 5.146053 4.386883 2.813472 19 C 5.164366 5.633647 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639109 4.763542 5.902866 24 C 9.067852 7.623204 5.684941 4.818056 5.814724 25 C 10.432742 9.049769 7.005348 6.189095 7.091685 26 C 11.539686 10.017318 8.129497 7.329456 8.305316 27 C 12.807910 11.342028 9.366628 8.591025 9.503603 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120486 10.984752 8.704383 7.965585 8.641800 30 C 10.776036 9.613611 7.361233 6.589641 7.309071 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217280 34 H 4.561069 3.807304 3.849484 2.806214 2.180823 35 H 6.134110 6.767226 6.219678 5.471201 3.898028 36 H 6.012015 5.288980 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551034 5.711266 6.867078 38 H 11.509135 9.850304 8.175010 7.377838 8.443726 39 H 13.671036 12.122807 10.246631 9.478429 10.434577 40 H 12.512631 11.526276 9.154942 8.456387 9.010534 41 H 10.079000 9.078190 6.728435 5.978268 6.574105 42 H 3.756650 3.344506 1.087218 2.182488 2.839841 43 H 4.117516 2.780129 1.092403 2.160799 3.509917 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369155 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141022 5.526014 4.324297 23 C 6.509101 7.707570 8.309210 7.852087 6.713299 24 C 6.610696 7.702136 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490772 7.467095 26 C 9.044072 10.082883 10.428282 9.813470 8.782211 27 C 10.272646 11.249263 11.504039 10.845088 9.869071 28 C 10.513965 11.390270 11.474953 10.722580 9.826280 29 C 9.569433 10.382297 10.353049 9.530203 8.674621 30 C 8.241183 9.110871 9.149740 8.345402 7.422199 31 C 11.876408 12.705139 12.728593 11.956567 11.112019 32 H 5.086618 5.350379 5.607456 5.499854 5.185702 33 H 4.359192 5.512484 6.416577 6.292702 5.292098 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964587 4.882126 4.880105 3.925418 2.708520 37 H 7.370991 8.575970 9.255119 8.866909 7.742784 38 H 9.086586 10.192723 10.675463 10.149230 9.077155 39 H 11.152513 12.153056 12.468166 11.851673 10.865029 40 H 9.983483 10.699619 10.530735 9.644230 8.878216 41 H 7.577311 8.379328 8.305201 7.428211 6.543023 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012038 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984212 3.769657 2.428698 30 C 5.125013 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677297 5.292442 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255102 8.987701 10.027560 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232711 4.868249 2.720718 2.752449 2.169527 39 H 8.183634 6.900558 5.068104 4.663199 3.411362 40 H 6.972308 6.209211 5.929246 4.636920 3.411843 41 H 4.494652 3.793024 4.082660 2.679156 2.152291 42 H 2.708190 3.896643 6.115273 5.920251 7.114526 43 H 2.762208 3.465097 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457657 1.432899 2.459536 3.727431 32 H 12.551589 13.803904 14.028653 13.026258 11.695779 33 H 9.538228 10.891136 11.453355 10.759517 9.389142 34 H 9.029692 10.313544 10.694857 9.862994 8.514585 35 H 11.277330 12.308044 12.226390 11.088008 9.938593 36 H 6.273538 7.347523 7.337417 6.239076 4.936963 37 H 2.890878 4.227555 5.280984 5.317099 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324735 9.475671 9.584972 8.558931 7.270151 43 H 7.702354 8.952924 9.309844 8.492782 7.165685 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084327 5.293166 3.905564 0.000000 35 H 13.437233 6.253932 7.399513 4.271843 0.000000 36 H 8.657386 6.852910 5.460120 4.524654 5.861399 37 H 6.615889 10.744237 7.243301 7.070902 10.186581 38 H 4.587020 12.549817 9.268205 8.943710 11.552462 39 H 2.679201 14.685631 11.606395 11.125630 13.273508 40 H 2.681504 13.369144 11.387843 10.377152 11.208283 41 H 4.603677 10.953870 8.965019 7.964039 9.080400 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686282 5.144259 2.780661 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630169 2.217913 0.000000 39 H 8.348696 4.668268 2.452870 0.000000 40 H 6.559976 6.341975 4.964681 4.310061 0.000000 41 H 4.127664 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500695 10.409219 8.892925 43 H 3.312478 6.035287 7.669814 9.776352 9.020958 41 42 43 41 H 0.000000 42 H 6.530393 0.000000 43 H 6.653065 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595752295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000071 -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 3.89D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1723 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 947 578. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000203 -0.000000102 -0.000000168 2 9 -0.000000658 0.000000801 0.000000310 3 9 0.000000224 0.000000149 0.000000229 4 8 -0.000000524 0.000000070 -0.000000187 5 1 -0.000000383 0.000000232 -0.000000086 6 7 -0.000000786 0.000000050 -0.000000432 7 7 -0.000000433 -0.000000076 -0.000000325 8 7 -0.000000501 -0.000000034 -0.000000231 9 7 0.000000256 -0.000000150 0.000000026 10 7 0.000001261 -0.000000443 0.000000456 11 6 -0.000000677 0.000000125 -0.000000485 12 6 -0.000000681 -0.000000063 -0.000000524 13 6 -0.000000247 -0.000000173 -0.000000263 14 6 -0.000000166 0.000000065 -0.000000113 15 6 -0.000000248 0.000000269 0.000000116 16 6 -0.000000510 0.000000493 0.000000038 17 6 -0.000000503 0.000000520 0.000000189 18 6 -0.000000274 0.000000653 0.000000367 19 6 -0.000000034 0.000000436 0.000000397 20 6 -0.000000336 0.000000202 0.000000015 21 6 -0.000000049 -0.000000048 -0.000000027 22 6 0.000000011 0.000000034 -0.000000070 23 6 0.000000021 -0.000000123 -0.000000094 24 6 0.000000196 -0.000000206 -0.000000021 25 6 0.000000459 -0.000000252 0.000000132 26 6 0.000000477 -0.000000317 0.000000007 27 6 0.000000681 -0.000000310 0.000000170 28 6 0.000000869 -0.000000339 0.000000294 29 6 0.000000851 -0.000000289 0.000000322 30 6 0.000000665 -0.000000223 0.000000229 31 6 0.000001148 -0.000000485 0.000000167 32 1 -0.000000722 0.000000107 -0.000000371 33 1 -0.000000740 -0.000000029 -0.000000512 34 1 -0.000000604 0.000000464 0.000000050 35 1 -0.000000332 0.000000741 0.000000499 36 1 0.000000149 -0.000000011 0.000000038 37 1 -0.000000017 -0.000000170 -0.000000187 38 1 0.000000330 -0.000000281 -0.000000068 39 1 0.000000695 -0.000000393 0.000000050 40 1 0.000001033 -0.000000314 0.000000389 41 1 0.000000650 -0.000000184 0.000000250 42 1 -0.000000084 -0.000000170 -0.000000199 43 1 -0.000000262 -0.000000228 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000028 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= -3.00D-11 DEPred=-9.84D-12 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00343 0.00410 0.00517 0.00839 Eigenvalues --- 0.01222 0.01466 0.01486 0.01621 0.01736 Eigenvalues --- 0.01759 0.01794 0.01952 0.02013 0.02018 Eigenvalues --- 0.02019 0.02063 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02139 0.02160 0.02168 0.02240 Eigenvalues --- 0.02273 0.02324 0.02399 0.02433 0.02454 Eigenvalues --- 0.02510 0.03761 0.04637 0.04804 0.05479 Eigenvalues --- 0.05765 0.06360 0.06446 0.07221 0.07599 Eigenvalues --- 0.07838 0.08160 0.09480 0.12416 0.12916 Eigenvalues --- 0.14934 0.15384 0.15793 0.15919 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16033 0.16107 Eigenvalues --- 0.16249 0.17305 0.19115 0.19799 0.22040 Eigenvalues --- 0.22636 0.22781 0.23072 0.23193 0.23769 Eigenvalues --- 0.24002 0.24111 0.24438 0.24576 0.24917 Eigenvalues --- 0.25082 0.25106 0.25387 0.25749 0.25924 Eigenvalues --- 0.26585 0.28095 0.31114 0.33052 0.33557 Eigenvalues --- 0.34430 0.34639 0.35026 0.35122 0.35292 Eigenvalues --- 0.35385 0.35407 0.35484 0.35574 0.35729 Eigenvalues --- 0.35913 0.35986 0.36248 0.36613 0.38814 Eigenvalues --- 0.39062 0.39998 0.40436 0.41357 0.41967 Eigenvalues --- 0.42435 0.42702 0.44147 0.44784 0.44969 Eigenvalues --- 0.45323 0.45892 0.46108 0.46117 0.48055 Eigenvalues --- 0.48282 0.49630 0.50514 0.50638 0.51012 Eigenvalues --- 0.52375 0.53099 0.53605 0.54783 0.55596 Eigenvalues --- 0.58690 0.64682 1.25660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.71893178D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.80540106D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 -0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 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2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 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0.00007 0.05841 D82 -3.08312 0.00000 0.00000 0.00006 0.00006 -3.08306 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.690422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177815 5.329229 7.730223 2 9 0 -0.352470 7.442803 1.382449 3 9 0 2.911033 10.177850 4.807655 4 8 0 2.682625 5.922035 5.015282 5 1 0 1.733413 5.730351 4.977669 6 7 0 5.247893 6.055603 1.650991 7 7 0 4.962069 8.134394 2.519946 8 7 0 4.760492 7.181951 3.475031 9 7 0 1.860819 7.715371 8.756004 10 7 0 -0.062196 9.163209 15.993530 11 6 0 5.250026 7.406121 1.452432 12 6 0 4.932706 5.954853 2.932710 13 6 0 4.388214 7.547644 4.827111 14 6 0 2.872753 7.325374 5.117548 15 6 0 1.983342 8.111514 4.084755 16 6 0 1.174383 7.414401 3.177094 17 6 0 0.427001 8.132331 2.250373 18 6 0 0.410628 9.531592 2.233924 19 6 0 1.240640 10.206261 3.112165 20 6 0 2.017316 9.506975 3.996675 21 6 0 2.518050 7.838147 6.464916 22 6 0 2.178750 7.114526 7.595241 23 6 0 1.753535 5.487969 9.367563 24 6 0 1.629719 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077164 6.424796 12.166357 27 6 0 0.734987 6.895691 13.427243 28 6 0 0.578266 8.275885 13.638742 29 6 0 0.769164 9.174214 12.574579 30 6 0 1.110787 8.693118 11.318208 31 6 0 0.224920 8.765766 14.938112 32 1 0 5.475526 7.864041 0.499096 33 1 0 4.818618 5.044441 3.501856 34 1 0 1.149740 6.332858 3.137403 35 1 0 -0.289846 10.037292 1.571070 36 1 0 2.519136 8.914712 6.591568 37 1 0 1.607335 4.609553 9.979811 38 1 0 1.197272 5.356375 12.027556 39 1 0 0.589906 6.202773 14.248208 40 1 0 0.648624 10.239215 12.738136 41 1 0 1.258530 9.380717 10.494315 42 1 0 4.640095 8.596530 4.962893 43 1 0 4.957688 6.938577 5.532859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152886 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495443 4.603905 0.969103 0.000000 6 N 6.849092 5.775855 5.693712 4.232835 4.850169 7 N 6.539726 5.478733 3.689996 4.039444 4.716359 8 N 5.311258 5.530762 3.764545 2.877029 3.678080 9 N 2.616560 7.703393 4.770348 4.228998 4.269936 10 N 9.380794 14.714882 11.618665 11.771201 11.677239 11 C 7.291271 5.603053 4.940738 4.635511 5.253767 12 C 5.567492 5.705295 5.043440 3.066113 3.803647 13 C 4.270280 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107427 2.356445 3.648470 2.807292 2.527966 17 C 6.399335 1.355107 4.110263 4.197377 3.861912 18 C 7.140876 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716668 4.206047 2.886540 2.994319 23 C 1.698850 8.486382 6.642857 4.471462 4.396626 24 C 2.575517 8.617272 6.099991 4.932266 4.896268 25 C 4.011059 9.847842 7.101515 6.395432 6.336178 26 C 4.700105 10.925789 8.461619 7.346302 7.251907 27 C 6.082071 12.106153 9.476552 8.689211 8.587792 28 C 6.793521 12.319781 9.329918 9.183300 9.101005 29 C 6.343185 11.380669 8.119113 8.448726 8.396607 30 C 5.032686 10.120460 6.916113 7.062326 7.026243 31 C 8.220538 13.632300 10.575223 10.610828 10.521393 32 H 8.342025 5.909593 5.522139 5.653992 6.213989 33 H 4.993399 6.081462 5.629909 2.760995 3.488121 34 H 4.812298 2.562904 4.547071 2.458646 2.022441 35 H 8.135747 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261899 7.710821 5.246466 5.127720 38 H 4.407864 10.957791 8.849326 7.190148 7.080128 39 H 6.765253 12.959687 10.502995 9.471283 9.352736 40 H 7.178132 11.737706 8.247108 9.078419 9.040546 41 H 4.989974 9.453937 5.975306 6.634028 6.632048 42 H 4.939251 6.251109 2.348261 3.314719 4.082156 43 H 3.891800 6.758545 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977232 6.048249 0.000000 10 N 15.606495 14.416628 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815179 14.346694 13 C 3.612889 2.448795 1.449290 4.674619 12.128690 14 C 4.389832 3.430349 2.506391 3.796639 11.413962 15 C 4.561499 3.364813 2.991390 4.689617 12.128858 16 C 4.557280 3.911112 3.605964 5.629034 12.994172 17 C 5.283280 4.543073 4.602408 6.674798 13.790446 18 C 5.985102 4.769652 5.097301 6.923817 13.772655 19 C 5.951560 4.300278 4.654834 6.200167 12.989030 20 C 5.277388 3.568792 3.633575 5.087785 12.180602 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773113 5.877552 4.862722 1.345164 8.930297 23 C 8.489889 8.011749 6.828858 2.312322 7.791515 24 C 8.901529 8.063343 7.018161 1.345298 6.878061 25 C 10.325226 9.372765 8.383129 2.446082 5.402306 26 C 11.318313 10.538903 9.469918 3.729639 4.841931 27 C 12.639310 11.763152 10.739328 4.874407 3.516101 28 C 13.055314 11.952631 11.044851 5.079394 2.596645 29 C 12.211041 10.943369 10.134179 4.231010 3.518594 30 C 10.840997 9.620497 8.781765 2.843136 4.843089 31 C 14.461079 13.306016 12.429083 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029558 34 H 4.368197 4.261530 3.724579 5.829722 13.219670 35 H 6.821055 5.666039 6.106059 7.851112 14.450717 36 H 6.326920 4.811957 4.211762 2.560583 9.753046 37 H 9.204019 8.906646 7.672796 3.347844 7.725796 38 H 11.161073 10.596497 9.443249 4.087567 5.639787 39 H 13.431618 12.664876 11.593701 5.836734 3.497938 40 H 12.711438 11.289265 10.585813 4.867913 3.501520 41 H 10.255524 8.880320 8.146696 2.481503 5.659770 42 H 4.218343 2.507036 2.056517 4.784194 12.004483 43 H 3.991586 3.241550 2.081531 4.536813 11.814139 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831076 2.579234 1.573445 0.000000 16 C 4.425539 4.039183 3.615110 2.580262 1.401510 17 C 4.942232 5.050581 4.761580 3.854034 2.405741 18 C 5.343045 5.807801 5.146053 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.874000 5.537898 3.568174 2.581677 3.654542 23 C 8.863073 7.192527 5.639104 4.763542 5.902869 24 C 9.067850 7.623201 5.684936 4.818056 5.814726 25 C 10.432739 9.049766 7.005343 6.189095 7.091689 26 C 11.539670 10.017300 8.129476 7.329453 8.305328 27 C 12.807897 11.342012 9.366610 8.591024 9.503614 28 C 13.080061 11.788446 9.627610 8.875747 9.658153 29 C 12.120497 10.984763 8.704396 7.965589 8.641798 30 C 10.776048 9.613622 7.361248 6.589645 7.309067 31 C 14.455583 13.198263 11.002235 10.272741 11.014329 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405805 4.217286 34 H 4.561071 3.807311 3.849485 2.806214 2.180823 35 H 6.134111 6.767231 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685360 7.907564 6.551029 5.711267 6.867081 38 H 11.509106 9.850272 8.174973 7.377831 8.443742 39 H 13.671015 12.122783 10.246603 9.478426 10.434592 40 H 12.512652 11.526296 9.154966 8.456393 9.010526 41 H 10.079024 9.078215 6.728468 5.978275 6.574092 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540783 5.715958 6.141025 5.526015 4.324298 23 C 6.509107 7.707577 8.309217 7.852092 6.713302 24 C 6.610700 7.702142 8.074543 7.452031 6.352284 25 C 7.919212 8.922286 9.174655 8.490779 7.467100 26 C 9.044094 10.082913 10.428312 9.813491 8.782222 27 C 10.272667 11.249291 11.504067 10.845109 9.869082 28 C 10.513971 11.390279 11.474963 10.722589 9.826286 29 C 9.569424 10.382285 10.353039 9.530198 8.674621 30 C 8.241171 9.110855 9.149725 8.345394 7.422197 31 C 11.876414 12.705148 12.728604 11.956576 11.112025 32 H 5.086618 5.350379 5.607455 5.499854 5.185702 33 H 4.359201 5.512492 6.416584 6.292708 5.292102 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406293 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370997 8.575977 9.255125 8.866914 7.742787 38 H 9.086621 10.192770 10.675508 10.149259 9.077169 39 H 11.152543 12.153097 12.468207 11.851701 10.865043 40 H 9.983463 10.699592 10.530710 9.644215 8.878212 41 H 7.577282 8.379289 8.305164 7.428188 6.543013 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752297 3.027932 2.515714 1.405306 27 C 7.248554 6.012037 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569834 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860393 9.907000 10.068038 11.413890 33 H 4.677299 5.292443 6.633096 7.236824 8.683983 34 H 3.900066 4.641356 6.316114 6.645583 8.018843 35 H 6.055597 7.136328 9.255110 8.987709 10.027570 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858777 3.505364 1.080665 2.237683 2.944951 38 H 6.232705 4.868245 2.720718 2.752448 2.169527 39 H 8.183631 6.900556 5.068103 4.663199 3.411362 40 H 6.972315 6.209214 5.929243 4.636920 3.411843 41 H 4.494660 3.793027 4.082657 2.679157 2.152291 42 H 2.708190 3.896641 6.115268 5.920246 7.114522 43 H 2.762208 3.465094 5.203443 5.370440 6.685019 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551574 13.803891 14.028652 13.026269 11.695790 33 H 9.538209 10.891119 11.453352 10.759526 9.389154 34 H 9.029714 10.313564 10.694861 9.862983 8.514571 35 H 11.277365 12.308078 12.226401 11.087995 9.938576 36 H 6.273535 7.347522 7.337420 6.239083 4.936970 37 H 2.890877 4.227553 5.280979 5.317093 4.325895 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324711 9.475650 9.584969 8.558948 7.270170 43 H 7.702321 8.952896 9.309837 8.492799 7.165705 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873937 4.171120 0.000000 34 H 12.084331 5.293167 3.905574 0.000000 35 H 13.437246 6.253932 7.399520 4.271843 0.000000 36 H 8.657390 6.852910 5.460122 4.524652 5.861397 37 H 6.615884 10.744234 7.243298 7.070907 10.186589 38 H 4.587020 12.549791 9.268172 8.943746 11.552516 39 H 2.679201 14.685611 11.606369 11.125660 13.273558 40 H 2.681504 13.369164 11.387862 10.377129 11.208250 41 H 4.603677 10.953893 8.965043 7.964008 9.080356 42 H 10.909968 4.599997 3.844974 4.543039 6.155045 43 H 10.686276 5.144260 2.780658 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630162 2.217916 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559986 6.341969 4.964682 4.310061 0.000000 41 H 4.127677 4.811485 4.306961 4.963678 2.478657 42 H 2.693008 7.089646 8.500653 10.409187 8.892956 43 H 3.312479 6.035280 7.669758 9.776310 9.020991 41 42 43 41 H 0.000000 42 H 6.530433 0.000000 43 H 6.653110 1.781722 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593965848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000058 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1801 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2145 410. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000193 -0.000000055 -0.000000194 2 9 -0.000000681 0.000000776 0.000000270 3 9 0.000000021 0.000000040 0.000000088 4 8 -0.000000420 0.000000100 -0.000000215 5 1 -0.000000488 0.000000216 -0.000000109 6 7 -0.000000835 0.000000028 -0.000000498 7 7 -0.000000460 0.000000052 -0.000000271 8 7 -0.000000437 -0.000000057 -0.000000396 9 7 0.000000216 -0.000000100 0.000000055 10 7 0.000001280 -0.000000464 0.000000400 11 6 -0.000000668 0.000000018 -0.000000333 12 6 -0.000000684 -0.000000029 -0.000000455 13 6 -0.000000257 -0.000000091 -0.000000274 14 6 -0.000000267 0.000000035 -0.000000101 15 6 -0.000000269 0.000000283 0.000000053 16 6 -0.000000444 0.000000415 0.000000130 17 6 -0.000000484 0.000000615 0.000000265 18 6 -0.000000321 0.000000615 0.000000366 19 6 -0.000000109 0.000000451 0.000000335 20 6 0.000000006 0.000000280 0.000000227 21 6 -0.000000018 0.000000029 -0.000000015 22 6 0.000000020 -0.000000103 -0.000000035 23 6 0.000000019 -0.000000148 -0.000000139 24 6 0.000000273 -0.000000171 0.000000014 25 6 0.000000453 -0.000000226 0.000000056 26 6 0.000000465 -0.000000295 0.000000048 27 6 0.000000668 -0.000000345 0.000000099 28 6 0.000000883 -0.000000342 0.000000262 29 6 0.000000890 -0.000000309 0.000000316 30 6 0.000000665 -0.000000224 0.000000222 31 6 0.000001107 -0.000000428 0.000000296 32 1 -0.000000724 0.000000104 -0.000000365 33 1 -0.000000730 -0.000000068 -0.000000533 34 1 -0.000000611 0.000000434 0.000000007 35 1 -0.000000314 0.000000772 0.000000486 36 1 0.000000130 -0.000000025 0.000000079 37 1 -0.000000025 -0.000000183 -0.000000188 38 1 0.000000303 -0.000000303 -0.000000071 39 1 0.000000685 -0.000000411 0.000000069 40 1 0.000001040 -0.000000287 0.000000397 41 1 0.000000664 -0.000000180 0.000000256 42 1 -0.000000106 -0.000000160 -0.000000214 43 1 -0.000000244 -0.000000257 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001280 RMS 0.000000400 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 0.000000015 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -2.14D-11 DEPred=-6.69D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00344 0.00410 0.00506 0.00847 Eigenvalues --- 0.01224 0.01466 0.01485 0.01620 0.01736 Eigenvalues --- 0.01759 0.01795 0.01952 0.02014 0.02018 Eigenvalues --- 0.02021 0.02066 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02136 0.02160 0.02169 0.02241 Eigenvalues --- 0.02264 0.02322 0.02399 0.02434 0.02454 Eigenvalues --- 0.02509 0.03757 0.04637 0.04805 0.05477 Eigenvalues --- 0.05767 0.06378 0.06473 0.07228 0.07604 Eigenvalues --- 0.07836 0.08160 0.09484 0.12414 0.12906 Eigenvalues --- 0.14900 0.15421 0.15791 0.15918 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16034 0.16107 Eigenvalues --- 0.16253 0.17287 0.19103 0.19854 0.22040 Eigenvalues --- 0.22648 0.22778 0.23072 0.23181 0.23769 Eigenvalues --- 0.23996 0.24114 0.24431 0.24566 0.24916 Eigenvalues --- 0.25084 0.25107 0.25390 0.25742 0.25903 Eigenvalues --- 0.26593 0.28104 0.31130 0.33047 0.33547 Eigenvalues --- 0.34431 0.34642 0.35026 0.35122 0.35292 Eigenvalues --- 0.35386 0.35407 0.35483 0.35573 0.35725 Eigenvalues --- 0.35913 0.35984 0.36263 0.36614 0.38834 Eigenvalues --- 0.39064 0.39995 0.40436 0.41351 0.41967 Eigenvalues --- 0.42416 0.42692 0.44149 0.44762 0.44971 Eigenvalues --- 0.45319 0.45890 0.46109 0.46119 0.48080 Eigenvalues --- 0.48258 0.49625 0.50503 0.50644 0.51013 Eigenvalues --- 0.52377 0.53095 0.53600 0.54786 0.55599 Eigenvalues --- 0.58702 0.64695 1.25661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.42512550D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.89490897D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 -0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 -0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 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-3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.09279 -0.00000 0.00000 -0.00007 -0.00007 -3.09286 D80 0.04893 -0.00000 0.00000 -0.00006 -0.00006 0.04886 D81 0.05841 -0.00000 0.00000 -0.00007 -0.00007 0.05834 D82 -3.08306 -0.00000 0.00000 -0.00007 -0.00007 -3.08312 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.643265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177837 5.329229 7.730228 2 9 0 -0.352474 7.442770 1.382459 3 9 0 2.911013 10.177851 4.807652 4 8 0 2.682643 5.922034 5.015286 5 1 0 1.733433 5.730343 4.977673 6 7 0 5.247895 6.055621 1.650985 7 7 0 4.962063 8.134412 2.519941 8 7 0 4.760495 7.181967 3.475027 9 7 0 1.860825 7.715369 8.756006 10 7 0 -0.062204 9.163215 15.993525 11 6 0 5.250021 7.406139 1.452426 12 6 0 4.932713 5.954870 2.932705 13 6 0 4.388218 7.547658 4.827107 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983339 8.111506 4.084758 16 6 0 1.174384 7.414384 3.177099 17 6 0 0.426992 8.132306 2.250380 18 6 0 0.410606 9.531567 2.233929 19 6 0 1.240615 10.206245 3.112167 20 6 0 2.017300 9.506967 3.996675 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178761 7.114525 7.595244 23 6 0 1.753552 5.487968 9.367566 24 6 0 1.629726 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077092 6.424791 12.166341 27 6 0 0.734912 6.895688 13.427225 28 6 0 0.578263 8.275888 13.638740 29 6 0 0.769234 9.174221 12.574593 30 6 0 1.110859 8.693123 11.318223 31 6 0 0.224914 8.765771 14.938108 32 1 0 5.475516 7.864061 0.499089 33 1 0 4.818631 5.044458 3.501852 34 1 0 1.149751 6.332841 3.137410 35 1 0 -0.289874 10.037260 1.571076 36 1 0 2.519135 8.914713 6.591569 37 1 0 1.607361 4.609551 9.979816 38 1 0 1.197138 5.356365 12.027527 39 1 0 0.589772 6.202767 14.248176 40 1 0 0.648750 10.239226 12.738162 41 1 0 1.258658 9.380726 10.494343 42 1 0 4.640090 8.596547 4.962887 43 1 0 4.957700 6.938597 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152880 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775848 5.693711 4.232834 4.850165 7 N 6.539730 5.478736 3.689997 4.039445 4.716360 8 N 5.311262 5.530760 3.764544 2.877029 3.678079 9 N 2.616559 7.703388 4.770347 4.228998 4.269936 10 N 9.380795 14.714871 11.618660 11.771201 11.677239 11 C 7.291274 5.603052 4.940738 4.635512 5.253766 12 C 5.567495 5.705288 5.043438 3.066111 3.803643 13 C 4.270284 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479657 2.555326 16 C 5.107423 2.356445 3.648470 2.807291 2.527963 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781604 3.628583 2.380274 4.904668 4.874082 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790392 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486373 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932266 4.896267 25 C 4.011060 9.847833 7.101513 6.395432 6.336177 26 C 4.700106 10.925751 8.461621 7.346302 7.251895 27 C 6.082072 12.106118 9.476552 8.689210 8.587782 28 C 6.793522 12.319771 9.329914 9.183300 9.101004 29 C 6.343185 11.380686 8.119105 8.448727 8.396616 30 C 5.032687 10.120481 6.916105 7.062327 7.026253 31 C 8.220539 13.632289 10.575218 10.610828 10.521393 32 H 8.342028 5.909594 5.522139 5.653993 6.213989 33 H 4.993401 6.081452 5.629907 2.760991 3.488114 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127719 38 H 4.407866 10.957730 8.849333 7.190148 7.080106 39 H 6.765254 12.959634 10.502997 9.471282 9.352720 40 H 7.178132 11.737743 8.247096 9.078419 9.040561 41 H 4.989975 9.453985 5.975294 6.634029 6.632069 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891807 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416628 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430351 2.506391 3.796639 11.413961 15 C 4.561495 3.364814 2.991389 4.689615 12.128853 16 C 4.557275 3.911114 3.605963 5.629031 12.994165 17 C 5.283275 4.543076 4.602406 6.674794 13.790436 18 C 5.985097 4.769655 5.097300 6.923813 13.772643 19 C 5.951556 4.300279 4.654833 6.200164 12.989019 20 C 5.277385 3.568793 3.633574 5.087783 12.180595 21 C 5.814066 4.650139 3.794542 2.386653 9.960316 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011753 6.828863 2.312322 7.791517 24 C 8.901532 8.063347 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318330 10.538921 9.469938 3.729640 4.841931 27 C 12.639325 11.763167 10.739345 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079393 2.596645 29 C 12.211031 10.943357 10.134167 4.231008 3.518594 30 C 10.840985 9.620484 8.781752 2.843134 4.843089 31 C 14.461081 13.306016 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368191 4.261532 3.724577 5.829719 13.219665 35 H 6.821049 5.666041 6.106058 7.851108 14.450703 36 H 6.326919 4.811957 4.211762 2.560582 9.753042 37 H 9.204022 8.906650 7.672800 3.347844 7.725801 38 H 11.161102 10.596528 9.443283 4.087570 5.639786 39 H 13.431641 12.664900 11.593727 5.836735 3.497938 40 H 12.711419 11.289241 10.585790 4.867910 3.501520 41 H 10.255501 8.880293 8.146668 2.481498 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991587 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831072 2.579234 1.573445 0.000000 16 C 4.425538 4.039177 3.615109 2.580262 1.401510 17 C 4.942231 5.050575 4.761580 3.854034 2.405741 18 C 5.343044 5.807796 5.146053 4.386883 2.813472 19 C 5.164365 5.633647 4.462791 3.871029 2.426005 20 C 4.619217 4.716890 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874001 5.537898 3.568176 2.581677 3.654541 23 C 8.863077 7.192531 5.639110 4.763542 5.902866 24 C 9.067853 7.623205 5.684941 4.818056 5.814724 25 C 10.432742 9.049769 7.005348 6.189095 7.091685 26 C 11.539686 10.017319 8.129498 7.329456 8.305316 27 C 12.807911 11.342029 9.366628 8.591026 9.503603 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120485 10.984752 8.704383 7.965585 8.641800 30 C 10.776036 9.613611 7.361233 6.589642 7.309071 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217280 34 H 4.561070 3.807305 3.849484 2.806214 2.180823 35 H 6.134110 6.767226 6.219678 5.471201 3.898028 36 H 6.012015 5.288980 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551034 5.711266 6.867078 38 H 11.509135 9.850305 8.175011 7.377838 8.443725 39 H 13.671037 12.122808 10.246632 9.478429 10.434577 40 H 12.512630 11.526276 9.154941 8.456387 9.010534 41 H 10.078999 9.078190 6.728435 5.978268 6.574105 42 H 3.756650 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141022 5.526013 4.324297 23 C 6.509101 7.707570 8.309210 7.852087 6.713299 24 C 6.610695 7.702136 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490772 7.467095 26 C 9.044071 10.082882 10.428281 9.813470 8.782211 27 C 10.272646 11.249262 11.504038 10.845088 9.869071 28 C 10.513965 11.390269 11.474952 10.722580 9.826280 29 C 9.569433 10.382297 10.353050 9.530203 8.674622 30 C 8.241183 9.110871 9.149740 8.345402 7.422199 31 C 11.876408 12.705139 12.728593 11.956566 11.112019 32 H 5.086618 5.350380 5.607455 5.499853 5.185702 33 H 4.359192 5.512484 6.416577 6.292702 5.292097 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708520 37 H 7.370991 8.575969 9.255119 8.866909 7.742784 38 H 9.086585 10.192722 10.675462 10.149230 9.077155 39 H 11.152512 12.153055 12.468165 11.851672 10.865029 40 H 9.983483 10.699620 10.530736 9.644230 8.878216 41 H 7.577311 8.379328 8.305202 7.428211 6.543023 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012038 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984212 3.769657 2.428698 30 C 5.125013 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714323 4.238561 32 H 6.658705 7.860394 9.907004 10.068041 11.413892 33 H 4.677297 5.292443 6.633101 7.236827 8.683987 34 H 3.900066 4.641355 6.316109 6.645579 8.018839 35 H 6.055597 7.136325 9.255102 8.987701 10.027560 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232711 4.868249 2.720718 2.752449 2.169527 39 H 8.183634 6.900558 5.068104 4.663199 3.411362 40 H 6.972308 6.209211 5.929246 4.636920 3.411843 41 H 4.494652 3.793024 4.082660 2.679156 2.152291 42 H 2.708190 3.896643 6.115273 5.920251 7.114526 43 H 2.762208 3.465097 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551589 13.803904 14.028653 13.026258 11.695778 33 H 9.538229 10.891137 11.453356 10.759517 9.389142 34 H 9.029691 10.313543 10.694856 9.862994 8.514585 35 H 11.277330 12.308043 12.226389 11.088009 9.938594 36 H 6.273538 7.347523 7.337417 6.239076 4.936963 37 H 2.890878 4.227555 5.280984 5.317099 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324736 9.475671 9.584971 8.558931 7.270151 43 H 7.702354 8.952925 9.309844 8.492782 7.165685 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084326 5.293167 3.905565 0.000000 35 H 13.437233 6.253932 7.399513 4.271843 0.000000 36 H 8.657386 6.852910 5.460120 4.524654 5.861399 37 H 6.615889 10.744237 7.243302 7.070902 10.186581 38 H 4.587020 12.549818 9.268206 8.943709 11.552461 39 H 2.679201 14.685632 11.606396 11.125629 13.273507 40 H 2.681504 13.369143 11.387843 10.377152 11.208284 41 H 4.603677 10.953869 8.965019 7.964039 9.080401 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686282 5.144260 2.780661 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630170 2.217913 0.000000 39 H 8.348696 4.668268 2.452870 0.000000 40 H 6.559976 6.341975 4.964681 4.310061 0.000000 41 H 4.127664 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500696 10.409220 8.892924 43 H 3.312478 6.035287 7.669815 9.776353 9.020957 41 42 43 41 H 0.000000 42 H 6.530392 0.000000 43 H 6.653065 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595829145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000059 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2855 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2928 232. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 -0.000000104 -0.000000172 2 9 -0.000000659 0.000000805 0.000000309 3 9 0.000000151 0.000000093 0.000000166 4 8 -0.000000510 0.000000066 -0.000000192 5 1 -0.000000398 0.000000231 -0.000000088 6 7 -0.000000793 0.000000033 -0.000000430 7 7 -0.000000436 -0.000000052 -0.000000335 8 7 -0.000000496 -0.000000063 -0.000000230 9 7 0.000000255 -0.000000161 0.000000033 10 7 0.000001266 -0.000000451 0.000000436 11 6 -0.000000675 0.000000125 -0.000000473 12 6 -0.000000680 -0.000000051 -0.000000527 13 6 -0.000000243 -0.000000160 -0.000000250 14 6 -0.000000170 0.000000049 -0.000000086 15 6 -0.000000250 0.000000334 0.000000111 16 6 -0.000000509 0.000000472 0.000000044 17 6 -0.000000519 0.000000474 0.000000176 18 6 -0.000000280 0.000000657 0.000000362 19 6 0.000000006 0.000000450 0.000000441 20 6 -0.000000265 0.000000247 0.000000066 21 6 -0.000000050 -0.000000037 -0.000000016 22 6 0.000000015 0.000000035 -0.000000074 23 6 0.000000018 -0.000000120 -0.000000104 24 6 0.000000196 -0.000000182 -0.000000013 25 6 0.000000463 -0.000000248 0.000000120 26 6 0.000000486 -0.000000310 -0.000000006 27 6 0.000000694 -0.000000354 0.000000151 28 6 0.000000878 -0.000000341 0.000000261 29 6 0.000000854 -0.000000274 0.000000281 30 6 0.000000661 -0.000000235 0.000000224 31 6 0.000001121 -0.000000448 0.000000265 32 1 -0.000000721 0.000000105 -0.000000374 33 1 -0.000000739 -0.000000028 -0.000000515 34 1 -0.000000606 0.000000455 0.000000043 35 1 -0.000000345 0.000000754 0.000000482 36 1 0.000000148 -0.000000023 0.000000037 37 1 -0.000000017 -0.000000177 -0.000000184 38 1 0.000000331 -0.000000282 -0.000000065 39 1 0.000000697 -0.000000398 0.000000065 40 1 0.000001027 -0.000000305 0.000000394 41 1 0.000000645 -0.000000186 0.000000254 42 1 -0.000000086 -0.000000169 -0.000000202 43 1 -0.000000264 -0.000000228 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000400 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 0.000000028 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 1.64D-11 DEPred=-6.64D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00071 0.00336 0.00410 0.00520 0.00838 Eigenvalues --- 0.01220 0.01467 0.01486 0.01621 0.01736 Eigenvalues --- 0.01759 0.01796 0.01953 0.02013 0.02017 Eigenvalues --- 0.02019 0.02061 0.02084 0.02088 0.02127 Eigenvalues --- 0.02132 0.02140 0.02160 0.02168 0.02241 Eigenvalues --- 0.02280 0.02324 0.02400 0.02433 0.02453 Eigenvalues --- 0.02511 0.03764 0.04636 0.04804 0.05478 Eigenvalues --- 0.05764 0.06361 0.06444 0.07218 0.07596 Eigenvalues --- 0.07829 0.08160 0.09479 0.12412 0.12909 Eigenvalues --- 0.14925 0.15382 0.15791 0.15917 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16033 0.16107 Eigenvalues --- 0.16249 0.17309 0.19108 0.19793 0.22039 Eigenvalues --- 0.22633 0.22780 0.23070 0.23195 0.23770 Eigenvalues --- 0.24002 0.24114 0.24438 0.24569 0.24918 Eigenvalues --- 0.25080 0.25107 0.25391 0.25749 0.25925 Eigenvalues --- 0.26585 0.28095 0.31111 0.33048 0.33552 Eigenvalues --- 0.34430 0.34638 0.35026 0.35119 0.35291 Eigenvalues --- 0.35385 0.35408 0.35483 0.35573 0.35724 Eigenvalues --- 0.35912 0.35987 0.36247 0.36610 0.38810 Eigenvalues --- 0.39052 0.39998 0.40446 0.41347 0.41967 Eigenvalues --- 0.42420 0.42760 0.44144 0.44769 0.44969 Eigenvalues --- 0.45317 0.45890 0.46109 0.46124 0.48043 Eigenvalues --- 0.48255 0.49608 0.50510 0.50653 0.51007 Eigenvalues --- 0.52371 0.53095 0.53625 0.54791 0.55603 Eigenvalues --- 0.58688 0.64675 1.25671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.24165710D-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: 0.39572 0.60428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 -0.00000 0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 -0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 -0.00000 0.00000 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D95 -0.00081 -0.00000 -0.00000 0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.885984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177824 5.329229 7.730225 2 9 0 -0.352473 7.442790 1.382455 3 9 0 2.911026 10.177850 4.807654 4 8 0 2.682632 5.922034 5.015283 5 1 0 1.733421 5.730348 4.977671 6 7 0 5.247894 6.055610 1.650989 7 7 0 4.962066 8.134401 2.519943 8 7 0 4.760493 7.181957 3.475029 9 7 0 1.860821 7.715370 8.756005 10 7 0 -0.062200 9.163212 15.993527 11 6 0 5.250023 7.406128 1.452429 12 6 0 4.932709 5.954860 2.932708 13 6 0 4.388216 7.547649 4.827109 14 6 0 2.872756 7.325374 5.117549 15 6 0 1.983341 8.111511 4.084757 16 6 0 1.174383 7.414395 3.177097 17 6 0 0.426997 8.132321 2.250376 18 6 0 0.410619 9.531582 2.233927 19 6 0 1.240631 10.206255 3.112167 20 6 0 2.017310 9.506972 3.996675 21 6 0 2.518053 7.838147 6.464917 22 6 0 2.178755 7.114526 7.595242 23 6 0 1.753542 5.487968 9.367564 24 6 0 1.629722 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077135 6.424794 12.166351 27 6 0 0.734957 6.895690 13.427235 28 6 0 0.578264 8.275886 13.638741 29 6 0 0.769191 9.174217 12.574584 30 6 0 1.110815 8.693120 11.318214 31 6 0 0.224917 8.765768 14.938110 32 1 0 5.475521 7.864049 0.499092 33 1 0 4.818625 5.044448 3.501854 34 1 0 1.149744 6.332851 3.137407 35 1 0 -0.289857 10.037280 1.571073 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607346 4.609552 9.979813 38 1 0 1.197219 5.356371 12.027545 39 1 0 0.589853 6.202771 14.248195 40 1 0 0.648673 10.239219 12.738146 41 1 0 1.258581 9.380721 10.494326 42 1 0 4.640094 8.596536 4.962890 43 1 0 4.957694 6.938584 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495442 4.603904 0.969103 0.000000 6 N 6.849093 5.775853 5.693711 4.232834 4.850168 7 N 6.539728 5.478734 3.689996 4.039444 4.716359 8 N 5.311260 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269935 10 N 9.380794 14.714875 11.618663 11.771201 11.677239 11 C 7.291272 5.603053 4.940738 4.635511 5.253766 12 C 5.567493 5.705293 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555327 16 C 5.107425 2.356445 3.648470 2.807292 2.527965 17 C 6.399333 1.355107 4.110263 4.197376 3.861911 18 C 7.140874 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874084 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994319 23 C 1.698850 8.486378 6.642857 4.471462 4.396626 24 C 2.575517 8.617268 6.099991 4.932266 4.896268 25 C 4.011059 9.847837 7.101515 6.395432 6.336177 26 C 4.700105 10.925773 8.461620 7.346302 7.251902 27 C 6.082071 12.106138 9.476552 8.689211 8.587787 28 C 6.793522 12.319776 9.329916 9.183300 9.101004 29 C 6.343185 11.380674 8.119110 8.448726 8.396610 30 C 5.032686 10.120467 6.916110 7.062326 7.026246 31 C 8.220538 13.632294 10.575221 10.610828 10.521392 32 H 8.342026 5.909593 5.522138 5.653992 6.213989 33 H 4.993401 6.081460 5.629908 2.760994 3.488119 34 H 4.812296 2.562904 4.547071 2.458646 2.022440 35 H 8.135745 2.602090 4.554215 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261895 7.710821 5.246466 5.127719 38 H 4.407865 10.957766 8.849329 7.190148 7.080119 39 H 6.765254 12.959664 10.502996 9.471283 9.352729 40 H 7.178132 11.737719 8.247104 9.078419 9.040551 41 H 4.989974 9.453955 5.975301 6.634029 6.632056 42 H 4.939252 6.251109 2.348260 3.314719 4.082156 43 H 3.891803 6.758545 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606496 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689616 12.128855 16 C 4.557279 3.911113 3.605964 5.629032 12.994168 17 C 5.283279 4.543074 4.602407 6.674796 13.790440 18 C 5.985100 4.769653 5.097301 6.923815 13.772649 19 C 5.951559 4.300278 4.654834 6.200165 12.989025 20 C 5.277387 3.568792 3.633574 5.087784 12.180599 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828860 2.312322 7.791516 24 C 8.901531 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372766 8.383131 2.446082 5.402306 26 C 11.318320 10.538910 9.469926 3.729639 4.841931 27 C 12.639317 11.763158 10.739335 4.874407 3.516101 28 C 13.055316 11.952631 11.044852 5.079394 2.596645 29 C 12.211037 10.943365 10.134175 4.231009 3.518594 30 C 10.840993 9.620492 8.781760 2.843135 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029561 34 H 4.368196 4.261531 3.724578 5.829720 13.219667 35 H 6.821053 5.666039 6.106059 7.851110 14.450709 36 H 6.326920 4.811957 4.211762 2.560583 9.753045 37 H 9.204020 8.906648 7.672798 3.347844 7.725798 38 H 11.161085 10.596509 9.443263 4.087569 5.639787 39 H 13.431627 12.664886 11.593712 5.836735 3.497938 40 H 12.711431 11.289256 10.585805 4.867912 3.501520 41 H 10.255515 8.880309 8.146685 2.481501 5.659770 42 H 4.218343 2.507035 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164365 5.633650 4.462791 3.871029 2.426005 20 C 4.619217 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192529 5.639107 4.763542 5.902867 24 C 9.067851 7.623203 5.684938 4.818056 5.814725 25 C 10.432741 9.049768 7.005345 6.189095 7.091687 26 C 11.539677 10.017308 8.129485 7.329455 8.305323 27 C 12.807903 11.342019 9.366618 8.591024 9.503609 28 C 13.080062 11.788448 9.627612 8.875746 9.658150 29 C 12.120493 10.984759 8.704392 7.965587 8.641798 30 C 10.776043 9.613618 7.361243 6.589644 7.309068 31 C 14.455584 13.198265 11.002236 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849485 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012015 5.288982 2.911295 2.196310 2.686320 37 H 9.685361 7.907565 6.551031 5.711266 6.867079 38 H 11.509118 9.850286 8.174988 7.377834 8.443735 39 H 13.671024 12.122793 10.246615 9.478427 10.434586 40 H 12.512643 11.526289 9.154957 8.456390 9.010529 41 H 10.079014 9.078205 6.728455 5.978272 6.574096 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509104 7.707573 8.309214 7.852089 6.713301 24 C 6.610698 7.702139 8.074539 7.452029 6.352283 25 C 7.919209 8.922282 9.174650 8.490775 7.467098 26 C 9.044084 10.082900 10.428299 9.813482 8.782218 27 C 10.272658 11.249279 11.504054 10.845100 9.869077 28 C 10.513968 11.390274 11.474957 10.722584 9.826284 29 C 9.569427 10.382288 10.353042 9.530199 8.674621 30 C 8.241175 9.110860 9.149730 8.345396 7.422197 31 C 11.876410 12.705143 12.728598 11.956571 11.112022 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359199 5.512490 6.416582 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370994 8.575973 9.255122 8.866912 7.742785 38 H 9.086606 10.192750 10.675489 10.149247 9.077163 39 H 11.152530 12.153079 12.468189 11.851689 10.865037 40 H 9.983470 10.699601 10.530718 9.644220 8.878213 41 H 7.577293 8.379304 8.305178 7.428196 6.543017 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569834 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238560 32 H 6.658705 7.860394 9.907001 10.068040 11.413891 33 H 4.677299 5.292443 6.633099 7.236826 8.683985 34 H 3.900065 4.641355 6.316111 6.645581 8.018840 35 H 6.055597 7.136326 9.255106 8.987705 10.027565 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232707 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972312 6.209213 5.929244 4.636920 3.411843 41 H 4.494657 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115270 5.920248 7.114524 43 H 2.762208 3.465096 5.203447 5.370444 6.685023 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551580 13.803896 14.028652 13.026265 11.695786 33 H 9.538218 10.891126 11.453354 10.759523 9.389150 34 H 9.029704 10.313555 10.694858 9.862986 8.514575 35 H 11.277350 12.308063 12.226395 11.087998 9.938581 36 H 6.273536 7.347523 7.337419 6.239081 4.936967 37 H 2.890878 4.227554 5.280981 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324721 9.475659 9.584970 8.558942 7.270163 43 H 7.702335 8.952908 9.309841 8.492793 7.165698 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293167 3.905572 0.000000 35 H 13.437239 6.253932 7.399519 4.271843 0.000000 36 H 8.657388 6.852910 5.460122 4.524652 5.861397 37 H 6.615886 10.744235 7.243300 7.070904 10.186585 38 H 4.587020 12.549802 9.268186 8.943731 11.552493 39 H 2.679201 14.685620 11.606380 11.125647 13.273536 40 H 2.681504 13.369156 11.387855 10.377137 11.208262 41 H 4.603677 10.953884 8.965034 7.964019 9.080372 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686279 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630165 2.217915 0.000000 39 H 8.348694 4.668267 2.452871 0.000000 40 H 6.559982 6.341972 4.964681 4.310061 0.000000 41 H 4.127672 4.811487 4.306961 4.963678 2.478656 42 H 2.693007 7.089648 8.500670 10.409200 8.892944 43 H 3.312478 6.035283 7.669781 9.776327 9.020978 41 42 43 41 H 0.000000 42 H 6.530417 0.000000 43 H 6.653093 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594839207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000036 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1282. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2694 596. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000195 -0.000000070 -0.000000189 2 9 -0.000000671 0.000000787 0.000000288 3 9 0.000000128 0.000000112 0.000000163 4 8 -0.000000441 0.000000102 -0.000000195 5 1 -0.000000472 0.000000211 -0.000000104 6 7 -0.000000818 0.000000046 -0.000000512 7 7 -0.000000449 -0.000000021 -0.000000281 8 7 -0.000000459 -0.000000031 -0.000000338 9 7 0.000000239 -0.000000108 0.000000027 10 7 0.000001282 -0.000000471 0.000000383 11 6 -0.000000669 0.000000052 -0.000000377 12 6 -0.000000683 -0.000000019 -0.000000458 13 6 -0.000000260 -0.000000121 -0.000000273 14 6 -0.000000251 0.000000083 -0.000000125 15 6 -0.000000275 0.000000187 0.000000061 16 6 -0.000000447 0.000000458 0.000000119 17 6 -0.000000461 0.000000672 0.000000264 18 6 -0.000000300 0.000000598 0.000000380 19 6 -0.000000169 0.000000443 0.000000257 20 6 -0.000000120 0.000000216 0.000000168 21 6 -0.000000017 -0.000000020 -0.000000029 22 6 0.000000016 -0.000000055 -0.000000029 23 6 0.000000020 -0.000000166 -0.000000131 24 6 0.000000234 -0.000000162 0.000000004 25 6 0.000000459 -0.000000230 0.000000086 26 6 0.000000468 -0.000000302 0.000000035 27 6 0.000000677 -0.000000357 0.000000113 28 6 0.000000884 -0.000000360 0.000000254 29 6 0.000000879 -0.000000287 0.000000298 30 6 0.000000671 -0.000000226 0.000000206 31 6 0.000001098 -0.000000409 0.000000344 32 1 -0.000000723 0.000000102 -0.000000367 33 1 -0.000000734 -0.000000070 -0.000000521 34 1 -0.000000610 0.000000453 0.000000016 35 1 -0.000000296 0.000000752 0.000000511 36 1 0.000000134 -0.000000017 0.000000070 37 1 -0.000000023 -0.000000188 -0.000000178 38 1 0.000000312 -0.000000303 -0.000000073 39 1 0.000000685 -0.000000407 0.000000069 40 1 0.000001037 -0.000000283 0.000000400 41 1 0.000000660 -0.000000181 0.000000257 42 1 -0.000000097 -0.000000161 -0.000000208 43 1 -0.000000244 -0.000000250 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000399 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 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= 1.91D-11 DEPred=-9.89D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00068 0.00339 0.00410 0.00507 0.00848 Eigenvalues --- 0.01226 0.01467 0.01485 0.01621 0.01736 Eigenvalues --- 0.01759 0.01796 0.01953 0.02014 0.02018 Eigenvalues --- 0.02022 0.02067 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02137 0.02160 0.02169 0.02241 Eigenvalues --- 0.02264 0.02323 0.02399 0.02434 0.02454 Eigenvalues --- 0.02510 0.03758 0.04636 0.04806 0.05479 Eigenvalues --- 0.05766 0.06377 0.06485 0.07227 0.07602 Eigenvalues --- 0.07845 0.08160 0.09486 0.12427 0.12921 Eigenvalues --- 0.14910 0.15436 0.15792 0.15917 0.15986 Eigenvalues --- 0.15994 0.16005 0.16007 0.16033 0.16107 Eigenvalues --- 0.16255 0.17292 0.19107 0.19864 0.22041 Eigenvalues --- 0.22652 0.22774 0.23072 0.23181 0.23770 Eigenvalues --- 0.23998 0.24115 0.24434 0.24569 0.24915 Eigenvalues --- 0.25083 0.25107 0.25392 0.25745 0.25913 Eigenvalues --- 0.26600 0.28109 0.31134 0.33058 0.33567 Eigenvalues --- 0.34430 0.34641 0.35027 0.35126 0.35293 Eigenvalues --- 0.35386 0.35408 0.35484 0.35573 0.35728 Eigenvalues --- 0.35913 0.35985 0.36260 0.36612 0.38841 Eigenvalues --- 0.39063 0.39997 0.40430 0.41343 0.41967 Eigenvalues --- 0.42427 0.42677 0.44156 0.44772 0.44974 Eigenvalues --- 0.45312 0.45888 0.46109 0.46115 0.48085 Eigenvalues --- 0.48261 0.49637 0.50501 0.50657 0.51012 Eigenvalues --- 0.52374 0.53101 0.53618 0.54790 0.55601 Eigenvalues --- 0.58713 0.64713 1.25660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.25701670D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.76524411D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 -0.00000 -0.00000 1.78509 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 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2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 -0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 -0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 0.12300 -0.00000 0.00000 -0.00000 -0.00000 0.12300 D46 -3.01584 -0.00000 0.00000 -0.00000 -0.00000 -3.01584 D47 -1.91342 -0.00000 0.00000 -0.00000 -0.00000 -1.91342 D48 1.23093 -0.00000 0.00000 -0.00000 -0.00000 1.23093 D49 2.26341 -0.00000 0.00000 -0.00000 -0.00000 2.26341 D50 -0.87543 -0.00000 0.00000 -0.00000 -0.00000 -0.87543 D51 -3.11039 -0.00000 0.00000 -0.00000 -0.00000 -3.11039 D52 -0.02581 -0.00000 0.00000 -0.00000 -0.00000 -0.02581 D53 -0.01978 -0.00000 0.00000 -0.00000 -0.00000 -0.01978 D54 3.06479 0.00000 0.00000 -0.00000 -0.00000 3.06479 D55 0.05325 0.00000 0.00000 0.00000 0.00000 0.05325 D56 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D57 -3.03652 0.00000 0.00000 0.00000 0.00000 -3.03652 D58 0.06269 -0.00000 0.00000 0.00000 0.00000 0.06269 D59 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 -0.00000 -0.00000 -0.05093 D61 0.05791 -0.00000 0.00000 0.00000 0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 0.00000 0.00000 -3.13760 D63 -3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09282 -0.00000 0.00000 -0.00003 -0.00003 -3.09285 D80 0.04890 -0.00000 0.00000 -0.00003 -0.00003 0.04887 D81 0.05838 -0.00000 0.00000 -0.00003 -0.00003 0.05835 D82 -3.08308 -0.00000 0.00000 -0.00003 -0.00003 -3.08311 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13524 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.468441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177834 5.329228 7.730227 2 9 0 -0.352475 7.442775 1.382460 3 9 0 2.911017 10.177851 4.807653 4 8 0 2.682641 5.922034 5.015285 5 1 0 1.733431 5.730344 4.977673 6 7 0 5.247895 6.055619 1.650986 7 7 0 4.962063 8.134409 2.519940 8 7 0 4.760495 7.181965 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062204 9.163215 15.993525 11 6 0 5.250021 7.406137 1.452426 12 6 0 4.932713 5.954868 2.932705 13 6 0 4.388218 7.547656 4.827107 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983340 8.111507 4.084758 16 6 0 1.174383 7.414387 3.177099 17 6 0 0.426993 8.132309 2.250380 18 6 0 0.410609 9.531570 2.233930 19 6 0 1.240618 10.206247 3.112168 20 6 0 2.017302 9.506968 3.996676 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753550 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077101 6.424792 12.166343 27 6 0 0.734921 6.895689 13.427227 28 6 0 0.578263 8.275888 13.638739 29 6 0 0.769224 9.174220 12.574591 30 6 0 1.110850 8.693122 11.318221 31 6 0 0.224914 8.765771 14.938108 32 1 0 5.475516 7.864058 0.499089 33 1 0 4.818632 5.044456 3.501852 34 1 0 1.149749 6.332843 3.137410 35 1 0 -0.289871 10.037264 1.571077 36 1 0 2.519136 8.914712 6.591569 37 1 0 1.607358 4.609551 9.979815 38 1 0 1.197155 5.356367 12.027531 39 1 0 0.589789 6.202768 14.248180 40 1 0 0.648733 10.239225 12.738158 41 1 0 1.258641 9.380725 10.494339 42 1 0 4.640091 8.596544 4.962888 43 1 0 4.957699 6.938593 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152880 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849095 5.775851 5.693711 4.232834 4.850167 7 N 6.539729 5.478735 3.689996 4.039445 4.716359 8 N 5.311262 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703387 4.770347 4.228998 4.269935 10 N 9.380795 14.714870 11.618660 11.771201 11.677239 11 C 7.291274 5.603052 4.940737 4.635511 5.253766 12 C 5.567495 5.705291 5.043438 3.066112 3.803645 13 C 4.270284 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479657 2.555326 16 C 5.107423 2.356445 3.648470 2.807292 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861910 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781604 3.628583 2.380274 4.904668 4.874083 20 C 5.605237 4.087892 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716664 4.206046 2.886540 2.994319 23 C 1.698850 8.486373 6.642857 4.471462 4.396625 24 C 2.575517 8.617264 6.099991 4.932267 4.896267 25 C 4.011060 9.847832 7.101514 6.395432 6.336177 26 C 4.700106 10.925755 8.461620 7.346302 7.251896 27 C 6.082072 12.106120 9.476552 8.689211 8.587783 28 C 6.793522 12.319771 9.329914 9.183300 9.101004 29 C 6.343185 11.380682 8.119106 8.448727 8.396615 30 C 5.032687 10.120476 6.916106 7.062327 7.026251 31 C 8.220539 13.632289 10.575218 10.610828 10.521392 32 H 8.342028 5.909594 5.522138 5.653993 6.213988 33 H 4.993403 6.081456 5.629908 2.760993 3.488117 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135742 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127718 38 H 4.407866 10.957737 8.849332 7.190149 7.080109 39 H 6.765254 12.959639 10.502997 9.471282 9.352722 40 H 7.178132 11.737736 8.247097 9.078419 9.040559 41 H 4.989975 9.453977 5.975295 6.634029 6.632066 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815181 14.346697 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128853 16 C 4.557277 3.911113 3.605964 5.629030 12.994165 17 C 5.283277 4.543075 4.602407 6.674794 13.790436 18 C 5.985099 4.769654 5.097301 6.923812 13.772643 19 C 5.951558 4.300279 4.654834 6.200163 12.989019 20 C 5.277386 3.568792 3.633574 5.087782 12.180595 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877554 4.862724 1.345164 8.930296 23 C 8.489894 8.011753 6.828863 2.312322 7.791517 24 C 8.901532 8.063346 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318328 10.538919 9.469936 3.729640 4.841931 27 C 12.639324 11.763165 10.739343 4.874407 3.516101 28 C 13.055317 11.952632 11.044854 5.079393 2.596644 29 C 12.211033 10.943358 10.134169 4.231008 3.518594 30 C 10.840988 9.620486 8.781754 2.843134 4.843089 31 C 14.461082 13.306016 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029563 34 H 4.368194 4.261531 3.724578 5.829719 13.219665 35 H 6.821052 5.666040 6.106059 7.851107 14.450702 36 H 6.326919 4.811956 4.211762 2.560583 9.753043 37 H 9.204023 8.906650 7.672800 3.347844 7.725801 38 H 11.161099 10.596524 9.443279 4.087570 5.639786 39 H 13.431639 12.664897 11.593725 5.836735 3.497938 40 H 12.711422 11.289244 10.585794 4.867911 3.501520 41 H 10.255504 8.880296 8.146672 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991586 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050577 4.761580 3.854034 2.405741 18 C 5.343045 5.807798 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462792 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874001 5.537899 3.568176 2.581677 3.654541 23 C 8.863077 7.192532 5.639109 4.763542 5.902866 24 C 9.067853 7.623205 5.684941 4.818056 5.814723 25 C 10.432742 9.049770 7.005348 6.189095 7.091685 26 C 11.539685 10.017317 8.129495 7.329456 8.305317 27 C 12.807909 11.342028 9.366627 8.591025 9.503604 28 C 13.080062 11.788450 9.627613 8.875746 9.658148 29 C 12.120487 10.984754 8.704385 7.965585 8.641799 30 C 10.776038 9.613613 7.361236 6.589642 7.309070 31 C 14.455584 13.198267 11.002237 10.272740 11.014323 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807307 3.849484 2.806214 2.180823 35 H 6.134111 6.767228 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685363 7.907568 6.551033 5.711267 6.867078 38 H 11.509132 9.850302 8.175006 7.377837 8.443727 39 H 13.671035 12.122806 10.246628 9.478429 10.434578 40 H 12.512633 11.526279 9.154945 8.456387 9.010532 41 H 10.079003 9.078194 6.728440 5.978269 6.574103 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540780 5.715955 6.141022 5.526013 4.324296 23 C 6.509101 7.707570 8.309210 7.852086 6.713299 24 C 6.610695 7.702135 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490771 7.467095 26 C 9.044073 10.082885 10.428284 9.813471 8.782212 27 C 10.272648 11.249265 11.504040 10.845089 9.869072 28 C 10.513965 11.390269 11.474952 10.722579 9.826280 29 C 9.569431 10.382294 10.353046 9.530201 8.674621 30 C 8.241181 9.110868 9.149736 8.345399 7.422198 31 C 11.876407 12.705138 12.728592 11.956566 11.112019 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359196 5.512487 6.416580 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880104 3.925417 2.708519 37 H 7.370991 8.575970 9.255118 8.866909 7.742784 38 H 9.086589 10.192727 10.675467 10.149233 9.077156 39 H 11.152515 12.153059 12.468169 11.851675 10.865030 40 H 9.983479 10.699614 10.530730 9.644226 8.878215 41 H 7.577306 8.379322 8.305195 7.428207 6.543021 42 H 4.074023 5.032237 5.119571 4.191984 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714323 4.238561 32 H 6.658705 7.860394 9.907004 10.068041 11.413892 33 H 4.677298 5.292444 6.633102 7.236828 8.683987 34 H 3.900066 4.641354 6.316109 6.645579 8.018838 35 H 6.055596 7.136324 9.255102 8.987700 10.027559 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972309 6.209211 5.929246 4.636920 3.411843 41 H 4.494653 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115273 5.920251 7.114526 43 H 2.762208 3.465098 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551588 13.803903 14.028653 13.026260 11.695780 33 H 9.538228 10.891136 11.453357 10.759519 9.389145 34 H 9.029693 10.313545 10.694856 9.862992 8.514582 35 H 11.277332 12.308045 12.226389 11.088004 9.938589 36 H 6.273538 7.347523 7.337418 6.239077 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324733 9.475669 9.584971 8.558934 7.270154 43 H 7.702351 8.952922 9.309844 8.492785 7.165688 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873942 4.171120 0.000000 34 H 12.084326 5.293167 3.905569 0.000000 35 H 13.437232 6.253932 7.399516 4.271843 0.000000 36 H 8.657387 6.852909 5.460121 4.524653 5.861398 37 H 6.615888 10.744237 7.243303 7.070902 10.186581 38 H 4.587020 12.549815 9.268203 8.943713 11.552466 39 H 2.679201 14.685630 11.606394 11.125632 13.273511 40 H 2.681504 13.369146 11.387846 10.377148 11.208276 41 H 4.603677 10.953872 8.965023 7.964034 9.080393 42 H 10.909970 4.599996 3.844975 4.543039 6.155046 43 H 10.686282 5.144260 2.780660 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630169 2.217913 0.000000 39 H 8.348696 4.668268 2.452870 0.000000 40 H 6.559977 6.341974 4.964681 4.310061 0.000000 41 H 4.127666 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500691 10.409216 8.892929 43 H 3.312478 6.035287 7.669808 9.776348 9.020962 41 42 43 41 H 0.000000 42 H 6.530398 0.000000 43 H 6.653071 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098772 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595481364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.66D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3363 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2928 232. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000199 -0.000000084 -0.000000192 2 9 -0.000000669 0.000000792 0.000000290 3 9 0.000000066 0.000000044 0.000000102 4 8 -0.000000470 0.000000064 -0.000000203 5 1 -0.000000435 0.000000230 -0.000000096 6 7 -0.000000812 0.000000023 -0.000000442 7 7 -0.000000439 0.000000003 -0.000000310 8 7 -0.000000476 -0.000000077 -0.000000307 9 7 0.000000239 -0.000000141 0.000000053 10 7 0.000001270 -0.000000456 0.000000422 11 6 -0.000000675 0.000000094 -0.000000421 12 6 -0.000000680 -0.000000052 -0.000000492 13 6 -0.000000240 -0.000000129 -0.000000254 14 6 -0.000000216 0.000000032 -0.000000070 15 6 -0.000000244 0.000000372 0.000000087 16 6 -0.000000501 0.000000430 0.000000059 17 6 -0.000000524 0.000000487 0.000000204 18 6 -0.000000289 0.000000662 0.000000353 19 6 0.000000009 0.000000419 0.000000460 20 6 -0.000000140 0.000000313 0.000000137 21 6 -0.000000036 -0.000000013 -0.000000011 22 6 0.000000023 -0.000000017 -0.000000068 23 6 0.000000018 -0.000000126 -0.000000110 24 6 0.000000225 -0.000000172 0.000000000 25 6 0.000000459 -0.000000239 0.000000096 26 6 0.000000479 -0.000000298 0.000000012 27 6 0.000000690 -0.000000357 0.000000126 28 6 0.000000885 -0.000000342 0.000000238 29 6 0.000000866 -0.000000286 0.000000286 30 6 0.000000658 -0.000000237 0.000000230 31 6 0.000001112 -0.000000434 0.000000294 32 1 -0.000000722 0.000000106 -0.000000374 33 1 -0.000000735 -0.000000037 -0.000000527 34 1 -0.000000608 0.000000440 0.000000027 35 1 -0.000000348 0.000000770 0.000000469 36 1 0.000000141 -0.000000026 0.000000053 37 1 -0.000000023 -0.000000179 -0.000000185 38 1 0.000000326 -0.000000291 -0.000000067 39 1 0.000000695 -0.000000403 0.000000071 40 1 0.000001028 -0.000000301 0.000000397 41 1 0.000000648 -0.000000183 0.000000254 42 1 -0.000000097 -0.000000163 -0.000000208 43 1 -0.000000257 -0.000000237 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000021 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 3.18D-12 DEPred=-1.47D-12 R=-2.17D+00 Trust test=-2.17D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00069 0.00339 0.00411 0.00517 0.00840 Eigenvalues --- 0.01219 0.01467 0.01486 0.01621 0.01736 Eigenvalues --- 0.01759 0.01796 0.01953 0.02013 0.02017 Eigenvalues --- 0.02019 0.02062 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02139 0.02160 0.02168 0.02241 Eigenvalues --- 0.02278 0.02324 0.02400 0.02434 0.02453 Eigenvalues --- 0.02510 0.03764 0.04636 0.04804 0.05479 Eigenvalues --- 0.05764 0.06369 0.06446 0.07221 0.07598 Eigenvalues --- 0.07831 0.08160 0.09480 0.12410 0.12907 Eigenvalues --- 0.14923 0.15391 0.15789 0.15915 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16032 0.16108 Eigenvalues --- 0.16250 0.17306 0.19110 0.19804 0.22038 Eigenvalues --- 0.22637 0.22779 0.23072 0.23190 0.23770 Eigenvalues --- 0.24001 0.24117 0.24440 0.24566 0.24918 Eigenvalues --- 0.25080 0.25109 0.25395 0.25748 0.25922 Eigenvalues --- 0.26591 0.28103 0.31119 0.33053 0.33547 Eigenvalues --- 0.34432 0.34640 0.35027 0.35122 0.35291 Eigenvalues --- 0.35386 0.35408 0.35483 0.35573 0.35727 Eigenvalues --- 0.35912 0.35987 0.36258 0.36617 0.38817 Eigenvalues --- 0.39046 0.39999 0.40432 0.41340 0.41967 Eigenvalues --- 0.42427 0.42755 0.44147 0.44782 0.44971 Eigenvalues --- 0.45311 0.45889 0.46109 0.46126 0.48047 Eigenvalues --- 0.48261 0.49609 0.50512 0.50659 0.51016 Eigenvalues --- 0.52374 0.53100 0.53634 0.54795 0.55605 Eigenvalues --- 0.58690 0.64668 1.25670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.61054841D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.92233083D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 -0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78509 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 -0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12978 D78 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D79 -3.09285 0.00000 0.00000 0.00007 0.00007 -3.09278 D80 0.04887 0.00000 0.00000 0.00007 0.00007 0.04894 D81 0.05835 0.00000 0.00000 0.00007 0.00007 0.05842 D82 -3.08311 0.00000 0.00000 0.00007 0.00007 -3.08305 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.133067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177811 5.329229 7.730223 2 9 0 -0.352468 7.442808 1.382446 3 9 0 2.911036 10.177850 4.807655 4 8 0 2.682621 5.922035 5.015281 5 1 0 1.733409 5.730353 4.977668 6 7 0 5.247892 6.055600 1.650993 7 7 0 4.962071 8.134392 2.519947 8 7 0 4.760492 7.181949 3.475032 9 7 0 1.860818 7.715371 8.756004 10 7 0 -0.062194 9.163208 15.993531 11 6 0 5.250028 7.406118 1.452434 12 6 0 4.932703 5.954850 2.932711 13 6 0 4.388213 7.547642 4.827112 14 6 0 2.872751 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414404 3.177092 17 6 0 0.427003 8.132334 2.250370 18 6 0 0.410633 9.531596 2.233922 19 6 0 1.240645 10.206264 3.112164 20 6 0 2.017318 9.506976 3.996674 21 6 0 2.518048 7.838147 6.464916 22 6 0 2.178748 7.114526 7.595241 23 6 0 1.753533 5.487969 9.367563 24 6 0 1.629718 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077177 6.424796 12.166360 27 6 0 0.735000 6.895691 13.427246 28 6 0 0.578267 8.275884 13.638743 29 6 0 0.769153 9.174213 12.574577 30 6 0 1.110776 8.693117 11.318206 31 6 0 0.224922 8.765765 14.938113 32 1 0 5.475530 7.864038 0.499098 33 1 0 4.818613 5.044439 3.501857 34 1 0 1.149738 6.332861 3.137401 35 1 0 -0.289840 10.037297 1.571066 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607331 4.609554 9.979811 38 1 0 1.197295 5.356376 12.027561 39 1 0 0.589929 6.202774 14.248213 40 1 0 0.648603 10.239213 12.738133 41 1 0 1.258509 9.380716 10.494310 42 1 0 4.640095 8.596527 4.962894 43 1 0 4.957686 6.938574 5.532860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693712 4.232835 4.850169 7 N 6.539725 5.478734 3.689997 4.039444 4.716360 8 N 5.311257 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703395 4.770348 4.228998 4.269936 10 N 9.380793 14.714885 11.618667 11.771201 11.677240 11 C 7.291270 5.603053 4.940739 4.635511 5.253767 12 C 5.567490 5.705294 5.043439 3.066113 3.803647 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197377 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871071 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716669 4.206047 2.886540 2.994320 23 C 1.698850 8.486385 6.642857 4.471462 4.396627 24 C 2.575517 8.617275 6.099991 4.932266 4.896269 25 C 4.011059 9.847846 7.101516 6.395432 6.336179 26 C 4.700104 10.925797 8.461618 7.346302 7.251909 27 C 6.082071 12.106161 9.476552 8.689211 8.587794 28 C 6.793521 12.319785 9.329919 9.183300 9.101005 29 C 6.343184 11.380668 8.119115 8.448726 8.396606 30 C 5.032686 10.120459 6.916114 7.062326 7.026241 31 C 8.220537 13.632304 10.575224 10.610828 10.521393 32 H 8.342024 5.909593 5.522140 5.653992 6.213990 33 H 4.993397 6.081460 5.629908 2.760994 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135749 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261902 7.710821 5.246466 5.127721 38 H 4.407864 10.957803 8.849325 7.190148 7.080132 39 H 6.765253 12.959698 10.502994 9.471283 9.352739 40 H 7.178132 11.737702 8.247111 9.078418 9.040544 41 H 4.989974 9.453931 5.975309 6.634028 6.632045 42 H 4.939249 6.251109 2.348260 3.314719 4.082156 43 H 3.891798 6.758545 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977231 6.048249 0.000000 10 N 15.606494 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128860 16 C 4.557280 3.911113 3.605964 5.629035 12.994174 17 C 5.283280 4.543074 4.602407 6.674800 13.790449 18 C 5.985101 4.769652 5.097301 6.923819 13.772659 19 C 5.951560 4.300278 4.654834 6.200169 12.989033 20 C 5.277388 3.568792 3.633574 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489888 8.011748 6.828856 2.312322 7.791515 24 C 8.901528 8.063342 7.018159 1.345298 6.878061 25 C 10.325224 9.372764 8.383128 2.446082 5.402306 26 C 11.318309 10.538900 9.469914 3.729639 4.841931 27 C 12.639307 11.763149 10.739324 4.874407 3.516101 28 C 13.055313 11.952630 11.044850 5.079394 2.596645 29 C 12.211042 10.943371 10.134181 4.231011 3.518594 30 C 10.840998 9.620499 8.781767 2.843137 4.843089 31 C 14.461078 13.306015 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029556 34 H 4.368197 4.261531 3.724578 5.829723 13.219672 35 H 6.821054 5.666039 6.106059 7.851115 14.450722 36 H 6.326920 4.811957 4.211763 2.560583 9.753047 37 H 9.204017 8.906645 7.672795 3.347844 7.725795 38 H 11.161067 10.596491 9.443242 4.087567 5.639787 39 H 13.431613 12.664872 11.593696 5.836734 3.497938 40 H 12.711441 11.289268 10.585817 4.867914 3.501520 41 H 10.255527 8.880325 8.146700 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536812 11.814136 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831075 2.579234 1.573445 0.000000 16 C 4.425539 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568173 2.581677 3.654543 23 C 8.863072 7.192525 5.639103 4.763541 5.902870 24 C 9.067849 7.623200 5.684934 4.818056 5.814728 25 C 10.432738 9.049764 7.005342 6.189095 7.091690 26 C 11.539667 10.017296 8.129472 7.329453 8.305330 27 C 12.807894 11.342008 9.366606 8.591023 9.503617 28 C 13.080060 11.788444 9.627609 8.875747 9.658154 29 C 12.120498 10.984763 8.704398 7.965589 8.641798 30 C 10.776049 9.613624 7.361250 6.589646 7.309067 31 C 14.455583 13.198262 11.002234 10.272741 11.014330 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807311 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907562 6.551028 5.711266 6.867082 38 H 11.509101 9.850266 8.174966 7.377830 8.443746 39 H 13.671010 12.122777 10.246598 9.478425 10.434596 40 H 12.512655 11.526299 9.154970 8.456393 9.010526 41 H 10.079028 9.078218 6.728473 5.978276 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540784 5.715959 6.141026 5.526016 4.324299 23 C 6.509109 7.707579 8.309220 7.852093 6.713303 24 C 6.610702 7.702145 8.074546 7.452033 6.352286 25 C 7.919214 8.922289 9.174658 8.490781 7.467101 26 C 9.044099 10.082920 10.428318 9.813495 8.782225 27 C 10.272672 11.249298 11.504074 10.845114 9.869085 28 C 10.513974 11.390282 11.474967 10.722592 9.826288 29 C 9.569424 10.382284 10.353039 9.530199 8.674622 30 C 8.241171 9.110855 9.149725 8.345395 7.422198 31 C 11.876416 12.705152 12.728608 11.956580 11.112028 32 H 5.086618 5.350379 5.607455 5.499853 5.185703 33 H 4.359200 5.512491 6.416583 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370998 8.575979 9.255128 8.866916 7.742788 38 H 9.086628 10.192780 10.675517 10.149266 9.077173 39 H 11.152549 12.153106 12.468216 11.851707 10.865047 40 H 9.983461 10.699589 10.530708 9.644215 8.878212 41 H 7.577279 8.379285 8.305160 7.428185 6.543013 42 H 4.074023 5.032237 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068038 11.413889 33 H 4.677299 5.292442 6.633094 7.236822 8.683980 34 H 3.900066 4.641357 6.316116 6.645585 8.018845 35 H 6.055598 7.136329 9.255113 8.987712 10.027574 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232704 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465093 5.203440 5.370438 6.685017 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551571 13.803888 14.028652 13.026271 11.695792 33 H 9.538205 10.891114 11.453350 10.759526 9.389154 34 H 9.029719 10.313568 10.694863 9.862982 8.514569 35 H 11.277374 12.308086 12.226406 11.087995 9.938576 36 H 6.273534 7.347522 7.337420 6.239084 4.936971 37 H 2.890877 4.227552 5.280979 5.317092 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324706 9.475646 9.584968 8.558950 7.270173 43 H 7.702314 8.952890 9.309835 8.492801 7.165707 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873935 4.171120 0.000000 34 H 12.084333 5.293167 3.905573 0.000000 35 H 13.437251 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852910 5.460122 4.524652 5.861398 37 H 6.615883 10.744233 7.243296 7.070908 10.186592 38 H 4.587020 12.549786 9.268164 8.943753 11.552527 39 H 2.679201 14.685607 11.606363 11.125666 13.273569 40 H 2.681504 13.369168 11.387863 10.377127 11.208248 41 H 4.603677 10.953897 8.965046 7.964004 9.080351 42 H 10.909967 4.599997 3.844975 4.543039 6.155045 43 H 10.686274 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127679 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500645 10.409181 8.892961 43 H 3.312479 6.035278 7.669747 9.776301 9.020995 41 42 43 41 H 0.000000 42 H 6.530440 0.000000 43 H 6.653116 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593817286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000060 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1754 553. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1754 553. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000190 -0.000000065 -0.000000186 2 9 -0.000000675 0.000000785 0.000000281 3 9 0.000000043 0.000000055 0.000000104 4 8 -0.000000426 0.000000106 -0.000000210 5 1 -0.000000484 0.000000212 -0.000000108 6 7 -0.000000830 0.000000030 -0.000000508 7 7 -0.000000465 0.000000032 -0.000000278 8 7 -0.000000438 -0.000000052 -0.000000369 9 7 0.000000223 -0.000000113 0.000000054 10 7 0.000001289 -0.000000475 0.000000372 11 6 -0.000000665 0.000000024 -0.000000343 12 6 -0.000000686 -0.000000016 -0.000000461 13 6 -0.000000259 -0.000000102 -0.000000277 14 6 -0.000000246 0.000000043 -0.000000116 15 6 -0.000000284 0.000000252 0.000000057 16 6 -0.000000442 0.000000430 0.000000133 17 6 -0.000000473 0.000000634 0.000000258 18 6 -0.000000317 0.000000606 0.000000380 19 6 -0.000000137 0.000000459 0.000000295 20 6 -0.000000015 0.000000263 0.000000221 21 6 -0.000000021 0.000000025 -0.000000020 22 6 0.000000011 -0.000000091 -0.000000023 23 6 0.000000013 -0.000000149 -0.000000138 24 6 0.000000261 -0.000000159 0.000000006 25 6 0.000000456 -0.000000230 0.000000066 26 6 0.000000475 -0.000000287 0.000000020 27 6 0.000000678 -0.000000402 0.000000094 28 6 0.000000894 -0.000000359 0.000000227 29 6 0.000000892 -0.000000271 0.000000269 30 6 0.000000670 -0.000000246 0.000000204 31 6 0.000001075 -0.000000384 0.000000414 32 1 -0.000000724 0.000000103 -0.000000364 33 1 -0.000000731 -0.000000071 -0.000000528 34 1 -0.000000611 0.000000439 0.000000009 35 1 -0.000000306 0.000000764 0.000000495 36 1 0.000000132 -0.000000022 0.000000076 37 1 -0.000000021 -0.000000185 -0.000000188 38 1 0.000000303 -0.000000300 -0.000000066 39 1 0.000000685 -0.000000408 0.000000081 40 1 0.000001035 -0.000000278 0.000000407 41 1 0.000000661 -0.000000181 0.000000261 42 1 -0.000000101 -0.000000159 -0.000000212 43 1 -0.000000247 -0.000000256 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000400 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 0.000000013 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 17 18 19 20 21 84 DE= -2.27D-12 DEPred=-7.13D-12 R= 3.19D-01 Trust test= 3.19D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00071 0.00337 0.00411 0.00508 0.00847 Eigenvalues --- 0.01223 0.01467 0.01485 0.01620 0.01736 Eigenvalues --- 0.01759 0.01796 0.01953 0.02014 0.02018 Eigenvalues --- 0.02021 0.02065 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02137 0.02160 0.02169 0.02241 Eigenvalues --- 0.02269 0.02323 0.02400 0.02434 0.02454 Eigenvalues --- 0.02510 0.03762 0.04636 0.04803 0.05477 Eigenvalues --- 0.05765 0.06378 0.06478 0.07224 0.07603 Eigenvalues --- 0.07831 0.08160 0.09485 0.12415 0.12903 Eigenvalues --- 0.14900 0.15426 0.15791 0.15915 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16033 0.16107 Eigenvalues --- 0.16254 0.17295 0.19102 0.19842 0.22040 Eigenvalues --- 0.22650 0.22775 0.23073 0.23177 0.23770 Eigenvalues --- 0.23997 0.24118 0.24439 0.24561 0.24916 Eigenvalues --- 0.25082 0.25109 0.25398 0.25744 0.25910 Eigenvalues --- 0.26601 0.28107 0.31135 0.33052 0.33542 Eigenvalues --- 0.34431 0.34640 0.35028 0.35122 0.35292 Eigenvalues --- 0.35386 0.35408 0.35482 0.35574 0.35725 Eigenvalues --- 0.35912 0.35984 0.36263 0.36611 0.38842 Eigenvalues --- 0.39050 0.39994 0.40390 0.41345 0.41967 Eigenvalues --- 0.42412 0.42723 0.44157 0.44777 0.44971 Eigenvalues --- 0.45300 0.45887 0.46109 0.46122 0.48077 Eigenvalues --- 0.48240 0.49612 0.50501 0.50675 0.51012 Eigenvalues --- 0.52373 0.53092 0.53631 0.54792 0.55601 Eigenvalues --- 0.58708 0.64690 1.25656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.30366656D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.08839653D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 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D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 -0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12300 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-3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00004 -0.00004 -3.09283 D80 0.04894 -0.00000 0.00000 -0.00004 -0.00004 0.04889 D81 0.05842 -0.00000 0.00000 -0.00004 -0.00004 0.05837 D82 -3.08305 -0.00000 0.00000 -0.00004 -0.00004 -3.08309 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.022048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177826 5.329229 7.730226 2 9 0 -0.352473 7.442787 1.382455 3 9 0 2.911024 10.177851 4.807654 4 8 0 2.682634 5.922035 5.015284 5 1 0 1.733423 5.730347 4.977671 6 7 0 5.247893 6.055611 1.650988 7 7 0 4.962066 8.134403 2.519943 8 7 0 4.760494 7.181959 3.475029 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163212 15.993527 11 6 0 5.250023 7.406129 1.452428 12 6 0 4.932709 5.954861 2.932708 13 6 0 4.388216 7.547651 4.827109 14 6 0 2.872756 7.325375 5.117549 15 6 0 1.983341 8.111510 4.084757 16 6 0 1.174383 7.414393 3.177097 17 6 0 0.426997 8.132318 2.250377 18 6 0 0.410617 9.531580 2.233927 19 6 0 1.240628 10.206253 3.112167 20 6 0 2.017308 9.506971 3.996675 21 6 0 2.518054 7.838147 6.464917 22 6 0 2.178756 7.114526 7.595242 23 6 0 1.753544 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077128 6.424794 12.166349 27 6 0 0.734949 6.895690 13.427234 28 6 0 0.578264 8.275886 13.638741 29 6 0 0.769199 9.174218 12.574586 30 6 0 1.110823 8.693120 11.318216 31 6 0 0.224916 8.765769 14.938110 32 1 0 5.475520 7.864050 0.499092 33 1 0 4.818625 5.044450 3.501854 34 1 0 1.149745 6.332850 3.137407 35 1 0 -0.289860 10.037276 1.571073 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607349 4.609552 9.979814 38 1 0 1.197205 5.356370 12.027542 39 1 0 0.589839 6.202770 14.248192 40 1 0 0.648686 10.239220 12.738149 41 1 0 1.258594 9.380721 10.494329 42 1 0 4.640093 8.596538 4.962889 43 1 0 4.957695 6.938587 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495441 4.603904 0.969103 0.000000 6 N 6.849093 5.775852 5.693712 4.232834 4.850167 7 N 6.539728 5.478734 3.689997 4.039444 4.716359 8 N 5.311260 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269936 10 N 9.380794 14.714875 11.618663 11.771201 11.677239 11 C 7.291272 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705292 5.043439 3.066111 3.803645 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527964 17 C 6.399333 1.355107 4.110263 4.197376 3.861910 18 C 7.140874 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994320 23 C 1.698850 8.486377 6.642857 4.471462 4.396626 24 C 2.575517 8.617268 6.099991 4.932266 4.896268 25 C 4.011059 9.847837 7.101514 6.395432 6.336177 26 C 4.700105 10.925770 8.461620 7.346302 7.251901 27 C 6.082072 12.106135 9.476552 8.689211 8.587786 28 C 6.793522 12.319775 9.329916 9.183300 9.101004 29 C 6.343185 11.380676 8.119109 8.448726 8.396611 30 C 5.032686 10.120470 6.916109 7.062326 7.026248 31 C 8.220538 13.632294 10.575220 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213988 33 H 4.993400 6.081457 5.629908 2.760993 3.488117 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261895 7.710821 5.246466 5.127719 38 H 4.407865 10.957760 8.849329 7.190148 7.080117 39 H 6.765254 12.959660 10.502996 9.471283 9.352728 40 H 7.178132 11.737723 8.247102 9.078418 9.040553 41 H 4.989974 9.453960 5.975300 6.634029 6.632059 42 H 4.939253 6.251109 2.348260 3.314719 4.082156 43 H 3.891803 6.758544 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048250 0.000000 10 N 15.606496 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413962 15 C 4.561497 3.364814 2.991390 4.689616 12.128855 16 C 4.557278 3.911113 3.605964 5.629032 12.994168 17 C 5.283278 4.543074 4.602407 6.674796 13.790440 18 C 5.985099 4.769653 5.097301 6.923815 13.772648 19 C 5.951558 4.300278 4.654834 6.200166 12.989024 20 C 5.277387 3.568792 3.633574 5.087784 12.180599 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828860 2.312322 7.791516 24 C 8.901530 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372767 8.383131 2.446082 5.402306 26 C 11.318321 10.538912 9.469928 3.729639 4.841931 27 C 12.639318 11.763160 10.739336 4.874407 3.516101 28 C 13.055315 11.952632 11.044852 5.079394 2.596645 29 C 12.211036 10.943363 10.134173 4.231009 3.518594 30 C 10.840991 9.620491 8.781759 2.843135 4.843089 31 C 14.461080 13.306017 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368194 4.261531 3.724578 5.829720 13.219667 35 H 6.821052 5.666040 6.106059 7.851110 14.450709 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204020 8.906648 7.672798 3.347844 7.725799 38 H 11.161087 10.596513 9.443266 4.087569 5.639787 39 H 13.431629 12.664889 11.593714 5.836735 3.497938 40 H 12.711429 11.289253 10.585802 4.867912 3.501520 41 H 10.255512 8.880307 8.146682 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039180 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343045 5.807799 5.146052 4.386883 2.813472 19 C 5.164366 5.633649 4.462791 3.871029 2.426005 20 C 4.619218 4.716892 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192529 5.639107 4.763542 5.902867 24 C 9.067851 7.623203 5.684938 4.818056 5.814725 25 C 10.432741 9.049767 7.005346 6.189095 7.091686 26 C 11.539678 10.017309 8.129487 7.329455 8.305322 27 C 12.807904 11.342020 9.366619 8.591025 9.503609 28 C 13.080062 11.788447 9.627612 8.875746 9.658150 29 C 12.120491 10.984757 8.704390 7.965587 8.641799 30 C 10.776042 9.613616 7.361241 6.589643 7.309069 31 C 14.455584 13.198265 11.002236 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217283 34 H 4.561070 3.807308 3.849484 2.806214 2.180823 35 H 6.134111 6.767229 6.219678 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686321 37 H 9.685361 7.907565 6.551032 5.711266 6.867079 38 H 11.509121 9.850289 8.174992 7.377835 8.443734 39 H 13.671026 12.122795 10.246618 9.478427 10.434584 40 H 12.512641 11.526286 9.154954 8.456389 9.010530 41 H 10.079012 9.078202 6.728452 5.978271 6.574098 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509104 7.707573 8.309213 7.852089 6.713301 24 C 6.610698 7.702139 8.074539 7.452029 6.352283 25 C 7.919209 8.922282 9.174650 8.490775 7.467097 26 C 9.044082 10.082897 10.428296 9.813480 8.782217 27 C 10.272656 11.249276 11.504052 10.845098 9.869076 28 C 10.513968 11.390273 11.474957 10.722584 9.826283 29 C 9.569428 10.382290 10.353043 9.530201 8.674621 30 C 8.241177 9.110863 9.149732 8.345398 7.422198 31 C 11.876410 12.705143 12.728598 11.956571 11.112022 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359197 5.512488 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880104 3.925417 2.708519 37 H 7.370994 8.575973 9.255122 8.866912 7.742785 38 H 9.086603 10.192745 10.675485 10.149244 9.077162 39 H 11.152527 12.153075 12.468185 11.851686 10.865036 40 H 9.983472 10.699605 10.530722 9.644222 8.878214 41 H 7.577296 8.379308 8.305182 7.428199 6.543018 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907002 10.068040 11.413891 33 H 4.677298 5.292443 6.633098 7.236825 8.683984 34 H 3.900066 4.641355 6.316111 6.645581 8.018840 35 H 6.055597 7.136326 9.255106 8.987705 10.027565 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793025 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114524 43 H 2.762208 3.465096 5.203447 5.370445 6.685024 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551582 13.803897 14.028653 13.026264 11.695785 33 H 9.538219 10.891127 11.453353 10.759521 9.389148 34 H 9.029702 10.313553 10.694858 9.862988 8.514577 35 H 11.277347 12.308060 12.226395 11.088001 9.938584 36 H 6.273536 7.347523 7.337419 6.239080 4.936966 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324724 9.475661 9.584971 8.558940 7.270161 43 H 7.702338 8.952911 9.309841 8.492791 7.165695 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293167 3.905570 0.000000 35 H 13.437239 6.253932 7.399517 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615887 10.744235 7.243299 7.070904 10.186585 38 H 4.587020 12.549804 9.268188 8.943727 11.552488 39 H 2.679201 14.685622 11.606382 11.125644 13.273532 40 H 2.681504 13.369154 11.387852 10.377140 11.208266 41 H 4.603677 10.953881 8.965030 7.964023 9.080378 42 H 10.909970 4.599996 3.844975 4.543039 6.155045 43 H 10.686279 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630166 2.217915 0.000000 39 H 8.348694 4.668267 2.452870 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127670 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500675 10.409204 8.892941 43 H 3.312478 6.035284 7.669787 9.776332 9.020974 41 42 43 41 H 0.000000 42 H 6.530413 0.000000 43 H 6.653087 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595072738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000039 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 947 578. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000201 -0.000000087 -0.000000177 2 9 -0.000000664 0.000000796 0.000000298 3 9 0.000000153 0.000000115 0.000000175 4 8 -0.000000468 0.000000084 -0.000000189 5 1 -0.000000441 0.000000221 -0.000000097 6 7 -0.000000804 0.000000045 -0.000000479 7 7 -0.000000437 -0.000000040 -0.000000305 8 7 -0.000000477 -0.000000045 -0.000000289 9 7 0.000000246 -0.000000130 0.000000039 10 7 0.000001277 -0.000000465 0.000000401 11 6 -0.000000675 0.000000089 -0.000000426 12 6 -0.000000684 -0.000000033 -0.000000480 13 6 -0.000000254 -0.000000148 -0.000000263 14 6 -0.000000221 0.000000080 -0.000000121 15 6 -0.000000258 0.000000228 0.000000084 16 6 -0.000000481 0.000000475 0.000000076 17 6 -0.000000484 0.000000603 0.000000235 18 6 -0.000000285 0.000000611 0.000000371 19 6 -0.000000104 0.000000436 0.000000328 20 6 -0.000000197 0.000000231 0.000000119 21 6 -0.000000028 -0.000000037 -0.000000030 22 6 0.000000017 -0.000000016 -0.000000049 23 6 0.000000020 -0.000000144 -0.000000118 24 6 0.000000214 -0.000000173 -0.000000006 25 6 0.000000462 -0.000000239 0.000000107 26 6 0.000000477 -0.000000298 0.000000010 27 6 0.000000689 -0.000000355 0.000000132 28 6 0.000000886 -0.000000362 0.000000240 29 6 0.000000863 -0.000000276 0.000000291 30 6 0.000000667 -0.000000240 0.000000213 31 6 0.000001104 -0.000000420 0.000000325 32 1 -0.000000722 0.000000104 -0.000000372 33 1 -0.000000737 -0.000000052 -0.000000517 34 1 -0.000000609 0.000000456 0.000000029 35 1 -0.000000316 0.000000751 0.000000501 36 1 0.000000139 -0.000000012 0.000000058 37 1 -0.000000020 -0.000000182 -0.000000181 38 1 0.000000324 -0.000000295 -0.000000070 39 1 0.000000692 -0.000000400 0.000000069 40 1 0.000001029 -0.000000294 0.000000401 41 1 0.000000651 -0.000000181 0.000000254 42 1 -0.000000091 -0.000000161 -0.000000205 43 1 -0.000000251 -0.000000240 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001277 RMS 0.000000399 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 0.000000013 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= -1.27D-11 DEPred=-3.02D-12 R= 4.21D+00 Trust test= 4.21D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00336 0.00411 0.00517 0.00841 Eigenvalues --- 0.01220 0.01467 0.01486 0.01620 0.01736 Eigenvalues --- 0.01759 0.01796 0.01953 0.02013 0.02018 Eigenvalues --- 0.02019 0.02063 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02140 0.02160 0.02168 0.02241 Eigenvalues --- 0.02278 0.02324 0.02400 0.02433 0.02453 Eigenvalues --- 0.02510 0.03767 0.04636 0.04803 0.05478 Eigenvalues --- 0.05763 0.06372 0.06456 0.07220 0.07600 Eigenvalues --- 0.07835 0.08160 0.09482 0.12419 0.12913 Eigenvalues --- 0.14916 0.15403 0.15791 0.15915 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16032 0.16108 Eigenvalues --- 0.16252 0.17308 0.19113 0.19813 0.22039 Eigenvalues --- 0.22642 0.22776 0.23072 0.23179 0.23771 Eigenvalues --- 0.24001 0.24119 0.24444 0.24565 0.24918 Eigenvalues --- 0.25080 0.25109 0.25399 0.25748 0.25925 Eigenvalues --- 0.26596 0.28103 0.31124 0.33053 0.33552 Eigenvalues --- 0.34430 0.34639 0.35028 0.35122 0.35291 Eigenvalues --- 0.35386 0.35408 0.35482 0.35574 0.35728 Eigenvalues --- 0.35913 0.35986 0.36254 0.36611 0.38825 Eigenvalues --- 0.39048 0.40000 0.40392 0.41345 0.41966 Eigenvalues --- 0.42429 0.42724 0.44154 0.44788 0.44971 Eigenvalues --- 0.45293 0.45886 0.46109 0.46120 0.48054 Eigenvalues --- 0.48254 0.49615 0.50509 0.50667 0.51015 Eigenvalues --- 0.52371 0.53095 0.53641 0.54794 0.55598 Eigenvalues --- 0.58700 0.64683 1.25657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.86995077D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.07070176D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 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-3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09283 0.00000 0.00000 0.00005 0.00005 -3.09278 D80 0.04889 0.00000 0.00000 0.00004 0.00004 0.04894 D81 0.05837 0.00000 0.00000 0.00005 0.00005 0.05842 D82 -3.08309 0.00000 0.00000 0.00005 0.00005 -3.08304 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.424828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177810 5.329229 7.730222 2 9 0 -0.352467 7.442810 1.382444 3 9 0 2.911036 10.177850 4.807656 4 8 0 2.682620 5.922035 5.015281 5 1 0 1.733408 5.730354 4.977667 6 7 0 5.247892 6.055598 1.650994 7 7 0 4.962072 8.134391 2.519948 8 7 0 4.760491 7.181948 3.475033 9 7 0 1.860817 7.715371 8.756004 10 7 0 -0.062193 9.163207 15.993532 11 6 0 5.250028 7.406116 1.452434 12 6 0 4.932703 5.954849 2.932712 13 6 0 4.388212 7.547641 4.827112 14 6 0 2.872750 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414405 3.177091 17 6 0 0.427004 8.132335 2.250369 18 6 0 0.410633 9.531597 2.233921 19 6 0 1.240645 10.206265 3.112163 20 6 0 2.017319 9.506977 3.996674 21 6 0 2.518048 7.838147 6.464916 22 6 0 2.178747 7.114526 7.595241 23 6 0 1.753532 5.487969 9.367562 24 6 0 1.629717 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077180 6.424797 12.166361 27 6 0 0.735003 6.895691 13.427247 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769150 9.174213 12.574577 30 6 0 1.110773 8.693116 11.318205 31 6 0 0.224922 8.765765 14.938113 32 1 0 5.475531 7.864036 0.499099 33 1 0 4.818612 5.044438 3.501858 34 1 0 1.149738 6.332861 3.137400 35 1 0 -0.289838 10.037298 1.571065 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607331 4.609554 9.979811 38 1 0 1.197301 5.356377 12.027562 39 1 0 0.589935 6.202774 14.248214 40 1 0 0.648598 10.239212 12.738132 41 1 0 1.258503 9.380716 10.494309 42 1 0 4.640095 8.596527 4.962894 43 1 0 4.957685 6.938573 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232835 4.850169 7 N 6.539725 5.478733 3.689998 4.039444 4.716360 8 N 5.311256 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703395 4.770348 4.228998 4.269936 10 N 9.380793 14.714887 11.618667 11.771201 11.677240 11 C 7.291269 5.603052 4.940739 4.635511 5.253767 12 C 5.567490 5.705293 5.043440 3.066112 3.803647 13 C 4.270278 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107429 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197376 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871070 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206047 2.886540 2.994320 23 C 1.698850 8.486386 6.642857 4.471462 4.396627 24 C 2.575517 8.617276 6.099991 4.932266 4.896269 25 C 4.011059 9.847847 7.101515 6.395432 6.336179 26 C 4.700104 10.925800 8.461618 7.346302 7.251910 27 C 6.082071 12.106164 9.476552 8.689211 8.587795 28 C 6.793521 12.319786 9.329919 9.183300 9.101006 29 C 6.343184 11.380668 8.119115 8.448726 8.396606 30 C 5.032686 10.120459 6.916114 7.062326 7.026241 31 C 8.220537 13.632305 10.575224 10.610828 10.521394 32 H 8.342024 5.909593 5.522140 5.653992 6.213990 33 H 4.993396 6.081460 5.629909 2.760994 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135750 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261903 7.710821 5.246466 5.127721 38 H 4.407864 10.957806 8.849324 7.190148 7.080133 39 H 6.765253 12.959701 10.502994 9.471283 9.352740 40 H 7.178132 11.737701 8.247111 9.078418 9.040543 41 H 4.989974 9.453930 5.975309 6.634028 6.632045 42 H 4.939249 6.251109 2.348261 3.314719 4.082156 43 H 3.891797 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048249 0.000000 10 N 15.606493 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413963 15 C 4.561498 3.364814 2.991390 4.689618 12.128860 16 C 4.557279 3.911112 3.605964 5.629036 12.994175 17 C 5.283280 4.543073 4.602407 6.674801 13.790451 18 C 5.985101 4.769653 5.097301 6.923820 13.772660 19 C 5.951560 4.300278 4.654834 6.200170 12.989034 20 C 5.277388 3.568793 3.633575 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489887 8.011748 6.828856 2.312322 7.791515 24 C 8.901527 8.063342 7.018159 1.345298 6.878061 25 C 10.325224 9.372764 8.383127 2.446082 5.402306 26 C 11.318308 10.538899 9.469913 3.729639 4.841931 27 C 12.639306 11.763148 10.739323 4.874406 3.516101 28 C 13.055312 11.952630 11.044849 5.079394 2.596645 29 C 12.211042 10.943372 10.134181 4.231011 3.518594 30 C 10.840998 9.620500 8.781767 2.843137 4.843089 31 C 14.461077 13.306015 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029556 34 H 4.368196 4.261530 3.724578 5.829723 13.219673 35 H 6.821054 5.666039 6.106059 7.851116 14.450723 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204016 8.906645 7.672794 3.347844 7.725795 38 H 11.161065 10.596490 9.443241 4.087566 5.639787 39 H 13.431611 12.664871 11.593695 5.836734 3.497938 40 H 12.711442 11.289270 10.585817 4.867914 3.501520 41 H 10.255528 8.880326 8.146701 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536811 11.814136 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568173 2.581677 3.654543 23 C 8.863071 7.192524 5.639102 4.763541 5.902870 24 C 9.067848 7.623199 5.684934 4.818056 5.814728 25 C 10.432738 9.049764 7.005341 6.189095 7.091690 26 C 11.539666 10.017294 8.129470 7.329453 8.305331 27 C 12.807893 11.342007 9.366605 8.591023 9.503618 28 C 13.080060 11.788444 9.627609 8.875747 9.658155 29 C 12.120499 10.984763 8.704398 7.965589 8.641798 30 C 10.776050 9.613624 7.361251 6.589646 7.309067 31 C 14.455583 13.198261 11.002234 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907561 6.551027 5.711266 6.867082 38 H 11.509099 9.850264 8.174964 7.377830 8.443746 39 H 13.671009 12.122776 10.246596 9.478425 10.434597 40 H 12.512656 11.526299 9.154971 8.456394 9.010526 41 H 10.079029 9.078219 6.728474 5.978276 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713959 5.020984 4.298917 3.021248 22 C 4.540784 5.715959 6.141026 5.526017 4.324299 23 C 6.509109 7.707580 8.309220 7.852094 6.713304 24 C 6.610703 7.702146 8.074546 7.452034 6.352286 25 C 7.919215 8.922290 9.174659 8.490782 7.467102 26 C 9.044100 10.082922 10.428320 9.813497 8.782225 27 C 10.272673 11.249300 11.504076 10.845115 9.869086 28 C 10.513975 11.390283 11.474968 10.722593 9.826289 29 C 9.569424 10.382285 10.353039 9.530200 8.674622 30 C 8.241171 9.110855 9.149725 8.345394 7.422198 31 C 11.876417 12.705153 12.728609 11.956581 11.112028 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370999 8.575980 9.255128 8.866917 7.742788 38 H 9.086630 10.192782 10.675520 10.149267 9.077173 39 H 11.152551 12.153109 12.468218 11.851708 10.865048 40 H 9.983461 10.699589 10.530707 9.644214 8.878212 41 H 7.577278 8.379284 8.305159 7.428185 6.543012 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068037 11.413889 33 H 4.677298 5.292441 6.633093 7.236821 8.683980 34 H 3.900066 4.641357 6.316117 6.645586 8.018846 35 H 6.055598 7.136330 9.255114 8.987713 10.027575 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232703 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465092 5.203439 5.370437 6.685016 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551570 13.803888 14.028651 13.026272 11.695793 33 H 9.538203 10.891113 11.453349 10.759526 9.389154 34 H 9.029720 10.313570 10.694864 9.862982 8.514569 35 H 11.277376 12.308089 12.226408 11.087995 9.938576 36 H 6.273534 7.347522 7.337420 6.239085 4.936972 37 H 2.890877 4.227552 5.280979 5.317092 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324705 9.475645 9.584967 8.558951 7.270174 43 H 7.702312 8.952888 9.309834 8.492801 7.165708 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873934 4.171120 0.000000 34 H 12.084334 5.293167 3.905573 0.000000 35 H 13.437252 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744232 7.243295 7.070909 10.186593 38 H 4.587020 12.549784 9.268162 8.943755 11.552530 39 H 2.679201 14.685606 11.606361 11.125668 13.273571 40 H 2.681504 13.369169 11.387864 10.377127 11.208248 41 H 4.603677 10.953898 8.965046 7.964004 9.080350 42 H 10.909967 4.599997 3.844975 4.543038 6.155045 43 H 10.686273 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127679 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500643 10.409179 8.892962 43 H 3.312479 6.035277 7.669744 9.776299 9.020996 41 42 43 41 H 0.000000 42 H 6.530441 0.000000 43 H 6.653117 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593672596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3428 2717. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1723 224. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000189 -0.000000060 -0.000000196 2 9 -0.000000679 0.000000778 0.000000277 3 9 0.000000083 0.000000086 0.000000138 4 8 -0.000000433 0.000000109 -0.000000211 5 1 -0.000000479 0.000000210 -0.000000107 6 7 -0.000000829 0.000000041 -0.000000505 7 7 -0.000000466 0.000000020 -0.000000262 8 7 -0.000000443 -0.000000033 -0.000000377 9 7 0.000000226 -0.000000101 0.000000040 10 7 0.000001283 -0.000000471 0.000000383 11 6 -0.000000664 0.000000018 -0.000000351 12 6 -0.000000686 -0.000000025 -0.000000455 13 6 -0.000000257 -0.000000106 -0.000000292 14 6 -0.000000236 0.000000049 -0.000000114 15 6 -0.000000278 0.000000237 0.000000059 16 6 -0.000000448 0.000000426 0.000000127 17 6 -0.000000471 0.000000644 0.000000264 18 6 -0.000000311 0.000000620 0.000000377 19 6 -0.000000144 0.000000445 0.000000289 20 6 -0.000000060 0.000000241 0.000000187 21 6 -0.000000024 0.000000023 -0.000000021 22 6 0.000000010 -0.000000095 -0.000000021 23 6 0.000000016 -0.000000155 -0.000000129 24 6 0.000000267 -0.000000172 -0.000000002 25 6 0.000000450 -0.000000229 0.000000076 26 6 0.000000467 -0.000000295 0.000000039 27 6 0.000000671 -0.000000376 0.000000102 28 6 0.000000886 -0.000000354 0.000000250 29 6 0.000000893 -0.000000285 0.000000292 30 6 0.000000670 -0.000000228 0.000000211 31 6 0.000001095 -0.000000408 0.000000351 32 1 -0.000000725 0.000000105 -0.000000364 33 1 -0.000000730 -0.000000071 -0.000000530 34 1 -0.000000609 0.000000444 0.000000013 35 1 -0.000000303 0.000000760 0.000000501 36 1 0.000000133 -0.000000021 0.000000076 37 1 -0.000000025 -0.000000182 -0.000000186 38 1 0.000000304 -0.000000301 -0.000000070 39 1 0.000000683 -0.000000407 0.000000071 40 1 0.000001039 -0.000000283 0.000000403 41 1 0.000000664 -0.000000181 0.000000260 42 1 -0.000000103 -0.000000163 -0.000000209 43 1 -0.000000247 -0.000000254 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 1.36D-12 DEPred=-3.42D-12 R=-3.98D-01 Trust test=-3.98D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00341 0.00411 0.00506 0.00847 Eigenvalues --- 0.01223 0.01467 0.01485 0.01620 0.01737 Eigenvalues --- 0.01759 0.01797 0.01953 0.02014 0.02018 Eigenvalues --- 0.02021 0.02065 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02137 0.02160 0.02169 0.02242 Eigenvalues --- 0.02267 0.02323 0.02400 0.02434 0.02454 Eigenvalues --- 0.02510 0.03763 0.04636 0.04803 0.05477 Eigenvalues --- 0.05764 0.06380 0.06481 0.07225 0.07606 Eigenvalues --- 0.07837 0.08160 0.09486 0.12419 0.12904 Eigenvalues --- 0.14878 0.15429 0.15791 0.15914 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16033 0.16108 Eigenvalues --- 0.16255 0.17291 0.19107 0.19853 0.22039 Eigenvalues --- 0.22651 0.22775 0.23073 0.23163 0.23770 Eigenvalues --- 0.23997 0.24120 0.24439 0.24561 0.24917 Eigenvalues --- 0.25082 0.25110 0.25400 0.25743 0.25908 Eigenvalues --- 0.26604 0.28109 0.31136 0.33054 0.33546 Eigenvalues --- 0.34431 0.34642 0.35028 0.35125 0.35292 Eigenvalues --- 0.35386 0.35408 0.35482 0.35574 0.35727 Eigenvalues --- 0.35913 0.35984 0.36262 0.36616 0.38846 Eigenvalues --- 0.39051 0.40000 0.40373 0.41347 0.41966 Eigenvalues --- 0.42418 0.42674 0.44158 0.44781 0.44972 Eigenvalues --- 0.45285 0.45884 0.46109 0.46118 0.48078 Eigenvalues --- 0.48248 0.49622 0.50504 0.50663 0.51019 Eigenvalues --- 0.52374 0.53095 0.53627 0.54794 0.55592 Eigenvalues --- 0.58711 0.64695 1.25647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.36247986D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.03671983D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12301 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00007 -0.00007 -3.09285 D80 0.04894 -0.00000 0.00000 -0.00006 -0.00006 0.04888 D81 0.05842 -0.00000 0.00000 -0.00007 -0.00007 0.05835 D82 -3.08304 -0.00000 0.00000 -0.00007 -0.00007 -3.08311 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.971863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177833 5.329229 7.730227 2 9 0 -0.352474 7.442776 1.382458 3 9 0 2.911017 10.177851 4.807653 4 8 0 2.682640 5.922034 5.015285 5 1 0 1.733429 5.730345 4.977673 6 7 0 5.247894 6.055617 1.650987 7 7 0 4.962064 8.134408 2.519941 8 7 0 4.760494 7.181964 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062203 9.163214 15.993526 11 6 0 5.250021 7.406135 1.452427 12 6 0 4.932711 5.954867 2.932706 13 6 0 4.388217 7.547655 4.827108 14 6 0 2.872758 7.325375 5.117550 15 6 0 1.983340 8.111508 4.084758 16 6 0 1.174384 7.414388 3.177099 17 6 0 0.426994 8.132310 2.250379 18 6 0 0.410610 9.531572 2.233929 19 6 0 1.240620 10.206248 3.112167 20 6 0 2.017303 9.506969 3.996675 21 6 0 2.518055 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753549 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077105 6.424792 12.166344 27 6 0 0.734926 6.895689 13.427228 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769221 9.174220 12.574590 30 6 0 1.110845 8.693122 11.318220 31 6 0 0.224915 8.765770 14.938108 32 1 0 5.475517 7.864056 0.499090 33 1 0 4.818629 5.044455 3.501853 34 1 0 1.149749 6.332844 3.137409 35 1 0 -0.289869 10.037266 1.571075 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607356 4.609551 9.979815 38 1 0 1.197164 5.356367 12.027533 39 1 0 0.589798 6.202768 14.248182 40 1 0 0.648725 10.239224 12.738157 41 1 0 1.258634 9.380724 10.494337 42 1 0 4.640091 8.596544 4.962888 43 1 0 4.957698 6.938593 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775850 5.693711 4.232833 4.850165 7 N 6.539729 5.478735 3.689997 4.039445 4.716359 8 N 5.311261 5.530760 3.764545 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714873 11.618661 11.771201 11.677239 11 C 7.291273 5.603052 4.940738 4.635511 5.253765 12 C 5.567494 5.705289 5.043439 3.066111 3.803643 13 C 4.270283 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807291 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486375 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932266 4.896268 25 C 4.011060 9.847834 7.101514 6.395432 6.336177 26 C 4.700106 10.925758 8.461620 7.346302 7.251897 27 C 6.082072 12.106124 9.476552 8.689210 8.587784 28 C 6.793522 12.319773 9.329915 9.183300 9.101005 29 C 6.343185 11.380682 8.119106 8.448726 8.396614 30 C 5.032686 10.120476 6.916106 7.062326 7.026251 31 C 8.220539 13.632291 10.575219 10.610828 10.521393 32 H 8.342027 5.909593 5.522139 5.653992 6.213988 33 H 4.993401 6.081454 5.629908 2.760991 3.488115 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261892 7.710821 5.246466 5.127719 38 H 4.407866 10.957741 8.849331 7.190148 7.080111 39 H 6.765254 12.959643 10.502997 9.471282 9.352723 40 H 7.178132 11.737735 8.247098 9.078419 9.040558 41 H 4.989975 9.453976 5.975296 6.634029 6.632065 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891805 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128854 16 C 4.557276 3.911113 3.605963 5.629031 12.994166 17 C 5.283276 4.543075 4.602407 6.674795 13.790438 18 C 5.985098 4.769654 5.097300 6.923813 13.772645 19 C 5.951557 4.300279 4.654834 6.200164 12.989021 20 C 5.277386 3.568793 3.633574 5.087783 12.180597 21 C 5.814066 4.650139 3.794542 2.386653 9.960317 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489892 8.011752 6.828862 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372768 8.383132 2.446081 5.402306 26 C 11.318326 10.538917 9.469934 3.729640 4.841931 27 C 12.639322 11.763164 10.739342 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079393 2.596645 29 C 12.211033 10.943359 10.134170 4.231008 3.518595 30 C 10.840987 9.620487 8.781754 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029562 34 H 4.368192 4.261531 3.724577 5.829720 13.219666 35 H 6.821051 5.666040 6.106058 7.851108 14.450705 36 H 6.326919 4.811957 4.211762 2.560582 9.753043 37 H 9.204021 8.906649 7.672799 3.347844 7.725801 38 H 11.161097 10.596522 9.443277 4.087570 5.639787 39 H 13.431636 12.664896 11.593723 5.836735 3.497938 40 H 12.711423 11.289246 10.585795 4.867911 3.501520 41 H 10.255505 8.880298 8.146673 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039178 3.615109 2.580262 1.401510 17 C 4.942231 5.050576 4.761580 3.854034 2.405741 18 C 5.343045 5.807797 5.146053 4.386883 2.813472 19 C 5.164366 5.633648 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192530 5.639109 4.763542 5.902866 24 C 9.067852 7.623204 5.684940 4.818056 5.814724 25 C 10.432742 9.049769 7.005347 6.189095 7.091685 26 C 11.539683 10.017315 8.129494 7.329456 8.305318 27 C 12.807908 11.342026 9.366625 8.591025 9.503605 28 C 13.080062 11.788448 9.627613 8.875746 9.658149 29 C 12.120488 10.984754 8.704386 7.965585 8.641800 30 C 10.776038 9.613613 7.361236 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217281 34 H 4.561069 3.807306 3.849484 2.806214 2.180823 35 H 6.134110 6.767228 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685362 7.907566 6.551033 5.711266 6.867078 38 H 11.509130 9.850299 8.175004 7.377837 8.443728 39 H 13.671033 12.122803 10.246627 9.478428 10.434579 40 H 12.512635 11.526280 9.154946 8.456388 9.010532 41 H 10.079004 9.078194 6.728441 5.978269 6.574102 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141023 5.526014 4.324297 23 C 6.509102 7.707571 8.309211 7.852087 6.713300 24 C 6.610696 7.702137 8.074537 7.452027 6.352282 25 C 7.919207 8.922279 9.174647 8.490773 7.467096 26 C 9.044075 10.082888 10.428287 9.813474 8.782213 27 C 10.272650 11.249267 11.504043 10.845092 9.869073 28 C 10.513966 11.390271 11.474954 10.722581 9.826281 29 C 9.569431 10.382294 10.353047 9.530202 8.674621 30 C 8.241181 9.110868 9.149737 8.345400 7.422199 31 C 11.876409 12.705140 12.728594 11.956568 11.112020 32 H 5.086618 5.350379 5.607455 5.499854 5.185702 33 H 4.359194 5.512486 6.416579 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086592 10.192731 10.675471 10.149235 9.077157 39 H 11.152518 12.153062 12.468173 11.851677 10.865031 40 H 9.983479 10.699614 10.530730 9.644227 8.878215 41 H 7.577305 8.379321 8.305194 7.428206 6.543021 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677297 5.292443 6.633099 7.236826 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255103 8.987702 10.027562 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068104 4.663199 3.411362 40 H 6.972309 6.209212 5.929246 4.636920 3.411843 41 H 4.494653 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551586 13.803901 14.028653 13.026260 11.695781 33 H 9.538225 10.891133 11.453355 10.759518 9.389144 34 H 9.029696 10.313547 10.694857 9.862992 8.514582 35 H 11.277336 12.308049 12.226391 11.088005 9.938590 36 H 6.273537 7.347523 7.337418 6.239077 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324731 9.475668 9.584971 8.558935 7.270155 43 H 7.702348 8.952920 9.309843 8.492785 7.165689 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873940 4.171120 0.000000 34 H 12.084327 5.293166 3.905567 0.000000 35 H 13.437235 6.253932 7.399515 4.271843 0.000000 36 H 8.657387 6.852910 5.460121 4.524654 5.861399 37 H 6.615888 10.744236 7.243301 7.070903 10.186582 38 H 4.587020 12.549813 9.268199 8.943716 11.552471 39 H 2.679201 14.685628 11.606390 11.125635 13.273516 40 H 2.681504 13.369147 11.387846 10.377148 11.208277 41 H 4.603677 10.953874 8.965023 7.964033 9.080392 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686281 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559978 6.341974 4.964681 4.310061 0.000000 41 H 4.127666 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500688 10.409214 8.892930 43 H 3.312478 6.035286 7.669804 9.776345 9.020964 41 42 43 41 H 0.000000 42 H 6.530400 0.000000 43 H 6.653073 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595528637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000060 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1754 553. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1780 1236. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 -0.000000103 -0.000000181 2 9 -0.000000662 0.000000800 0.000000304 3 9 0.000000144 0.000000092 0.000000161 4 8 -0.000000505 0.000000061 -0.000000192 5 1 -0.000000401 0.000000234 -0.000000089 6 7 -0.000000796 0.000000033 -0.000000434 7 7 -0.000000431 -0.000000043 -0.000000329 8 7 -0.000000493 -0.000000061 -0.000000251 9 7 0.000000249 -0.000000161 0.000000047 10 7 0.000001269 -0.000000454 0.000000427 11 6 -0.000000678 0.000000122 -0.000000463 12 6 -0.000000681 -0.000000059 -0.000000514 13 6 -0.000000242 -0.000000153 -0.000000249 14 6 -0.000000192 0.000000046 -0.000000093 15 6 -0.000000248 0.000000330 0.000000103 16 6 -0.000000509 0.000000470 0.000000042 17 6 -0.000000513 0.000000494 0.000000192 18 6 -0.000000282 0.000000652 0.000000359 19 6 -0.000000000 0.000000431 0.000000439 20 6 -0.000000248 0.000000259 0.000000074 21 6 -0.000000043 -0.000000037 -0.000000017 22 6 0.000000020 0.000000028 -0.000000075 23 6 0.000000017 -0.000000117 -0.000000094 24 6 0.000000201 -0.000000180 -0.000000013 25 6 0.000000462 -0.000000250 0.000000118 26 6 0.000000485 -0.000000303 -0.000000013 27 6 0.000000695 -0.000000373 0.000000143 28 6 0.000000884 -0.000000348 0.000000239 29 6 0.000000859 -0.000000262 0.000000270 30 6 0.000000663 -0.000000246 0.000000222 31 6 0.000001110 -0.000000432 0.000000305 32 1 -0.000000721 0.000000106 -0.000000374 33 1 -0.000000738 -0.000000028 -0.000000519 34 1 -0.000000606 0.000000453 0.000000041 35 1 -0.000000343 0.000000756 0.000000482 36 1 0.000000145 -0.000000019 0.000000042 37 1 -0.000000018 -0.000000175 -0.000000187 38 1 0.000000330 -0.000000283 -0.000000065 39 1 0.000000695 -0.000000399 0.000000070 40 1 0.000001027 -0.000000303 0.000000399 41 1 0.000000646 -0.000000184 0.000000255 42 1 -0.000000089 -0.000000166 -0.000000203 43 1 -0.000000260 -0.000000230 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001269 RMS 0.000000400 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 0.000000025 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= 1.32D-11 DEPred=-6.97D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00334 0.00412 0.00519 0.00840 Eigenvalues --- 0.01218 0.01467 0.01486 0.01620 0.01736 Eigenvalues --- 0.01759 0.01797 0.01953 0.02013 0.02017 Eigenvalues --- 0.02019 0.02061 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02140 0.02160 0.02168 0.02242 Eigenvalues --- 0.02282 0.02325 0.02400 0.02434 0.02453 Eigenvalues --- 0.02511 0.03770 0.04635 0.04802 0.05478 Eigenvalues --- 0.05761 0.06371 0.06451 0.07218 0.07599 Eigenvalues --- 0.07833 0.08160 0.09481 0.12413 0.12905 Eigenvalues --- 0.14910 0.15391 0.15791 0.15913 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16032 0.16108 Eigenvalues --- 0.16252 0.17308 0.19114 0.19801 0.22038 Eigenvalues --- 0.22638 0.22779 0.23070 0.23177 0.23771 Eigenvalues --- 0.24001 0.24122 0.24448 0.24565 0.24919 Eigenvalues --- 0.25079 0.25110 0.25401 0.25749 0.25932 Eigenvalues --- 0.26597 0.28101 0.31120 0.33055 0.33552 Eigenvalues --- 0.34430 0.34640 0.35028 0.35122 0.35291 Eigenvalues --- 0.35386 0.35408 0.35481 0.35573 0.35727 Eigenvalues --- 0.35913 0.35988 0.36251 0.36615 0.38828 Eigenvalues --- 0.39040 0.40004 0.40384 0.41351 0.41965 Eigenvalues --- 0.42424 0.42750 0.44152 0.44797 0.44970 Eigenvalues --- 0.45279 0.45885 0.46109 0.46125 0.48050 Eigenvalues --- 0.48251 0.49607 0.50514 0.50665 0.51018 Eigenvalues --- 0.52370 0.53093 0.53648 0.54796 0.55598 Eigenvalues --- 0.58697 0.64678 1.25657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.55676972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44137 0.55863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 -0.00000 0.00000 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-0.00346 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.872139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177821 5.329229 7.730225 2 9 0 -0.352471 7.442795 1.382452 3 9 0 2.911029 10.177850 4.807654 4 8 0 2.682629 5.922035 5.015283 5 1 0 1.733418 5.730350 4.977670 6 7 0 5.247893 6.055607 1.650990 7 7 0 4.962067 8.134398 2.519944 8 7 0 4.760493 7.181955 3.475030 9 7 0 1.860820 7.715370 8.756005 10 7 0 -0.062199 9.163211 15.993529 11 6 0 5.250024 7.406125 1.452430 12 6 0 4.932708 5.954857 2.932709 13 6 0 4.388215 7.547647 4.827110 14 6 0 2.872755 7.325374 5.117549 15 6 0 1.983342 8.111512 4.084756 16 6 0 1.174383 7.414398 3.177095 17 6 0 0.426999 8.132325 2.250375 18 6 0 0.410623 9.531586 2.233926 19 6 0 1.240634 10.206257 3.112166 20 6 0 2.017313 9.506973 3.996675 21 6 0 2.518052 7.838147 6.464917 22 6 0 2.178753 7.114526 7.595242 23 6 0 1.753540 5.487969 9.367564 24 6 0 1.629721 6.834936 9.746588 25 6 0 1.268528 7.314004 11.095109 26 6 0 1.077146 6.424795 12.166353 27 6 0 0.734968 6.895690 13.427238 28 6 0 0.578265 8.275885 13.638741 29 6 0 0.769180 9.174216 12.574582 30 6 0 1.110804 8.693119 11.318212 31 6 0 0.224918 8.765768 14.938111 32 1 0 5.475523 7.864045 0.499094 33 1 0 4.818622 5.044445 3.501855 34 1 0 1.149742 6.332854 3.137405 35 1 0 -0.289853 10.037285 1.571072 36 1 0 2.519137 8.914713 6.591569 37 1 0 1.607342 4.609553 9.979812 38 1 0 1.197240 5.356373 12.027549 39 1 0 0.589874 6.202771 14.248200 40 1 0 0.648654 10.239217 12.738142 41 1 0 1.258561 9.380719 10.494321 42 1 0 4.640094 8.596534 4.962891 43 1 0 4.957692 6.938582 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152884 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849092 5.775854 5.693712 4.232834 4.850168 7 N 6.539727 5.478734 3.689996 4.039444 4.716359 8 N 5.311259 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703391 4.770348 4.228998 4.269936 10 N 9.380794 14.714878 11.618664 11.771201 11.677239 11 C 7.291271 5.603053 4.940738 4.635511 5.253766 12 C 5.567492 5.705293 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107426 2.356445 3.648470 2.807292 2.527965 17 C 6.399334 1.355107 4.110263 4.197376 3.861911 18 C 7.140875 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486379 6.642857 4.471462 4.396626 24 C 2.575517 8.617270 6.099991 4.932266 4.896268 25 C 4.011059 9.847839 7.101515 6.395432 6.336178 26 C 4.700105 10.925779 8.461619 7.346302 7.251904 27 C 6.082071 12.106144 9.476552 8.689211 8.587789 28 C 6.793521 12.319778 9.329917 9.183300 9.101004 29 C 6.343185 11.380672 8.119111 8.448726 8.396609 30 C 5.032686 10.120464 6.916111 7.062326 7.026245 31 C 8.220538 13.632296 10.575222 10.610828 10.521393 32 H 8.342025 5.909593 5.522139 5.653992 6.213989 33 H 4.993399 6.081460 5.629908 2.760994 3.488119 34 H 4.812296 2.562904 4.547071 2.458646 2.022440 35 H 8.135746 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261897 7.710821 5.246466 5.127720 38 H 4.407865 10.957776 8.849328 7.190148 7.080123 39 H 6.765253 12.959673 10.502995 9.471283 9.352732 40 H 7.178132 11.737714 8.247105 9.078418 9.040549 41 H 4.989974 9.453948 5.975303 6.634028 6.632053 42 H 4.939252 6.251109 2.348260 3.314719 4.082156 43 H 3.891802 6.758545 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346694 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689616 12.128857 16 C 4.557279 3.911112 3.605964 5.629033 12.994170 17 C 5.283279 4.543074 4.602407 6.674797 13.790443 18 C 5.985101 4.769653 5.097301 6.923816 13.772651 19 C 5.951559 4.300278 4.654834 6.200166 12.989027 20 C 5.277387 3.568792 3.633574 5.087784 12.180601 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930297 23 C 8.489890 8.011750 6.828859 2.312322 7.791516 24 C 8.901530 8.063344 7.018162 1.345298 6.878061 25 C 10.325226 9.372766 8.383130 2.446082 5.402306 26 C 11.318317 10.538907 9.469923 3.729639 4.841931 27 C 12.639314 11.763156 10.739332 4.874407 3.516101 28 C 13.055315 11.952631 11.044852 5.079394 2.596645 29 C 12.211038 10.943366 10.134177 4.231010 3.518595 30 C 10.840994 9.620494 8.781762 2.843136 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029559 34 H 4.368196 4.261531 3.724578 5.829721 13.219668 35 H 6.821054 5.666039 6.106059 7.851111 14.450713 36 H 6.326920 4.811957 4.211762 2.560583 9.753045 37 H 9.204019 8.906647 7.672797 3.347844 7.725798 38 H 11.161080 10.596504 9.443257 4.087568 5.639787 39 H 13.431623 12.664882 11.593708 5.836734 3.497938 40 H 12.711434 11.289259 10.585808 4.867913 3.501520 41 H 10.255518 8.880314 8.146689 2.481501 5.659770 42 H 4.218343 2.507035 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814140 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619218 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639106 4.763542 5.902868 24 C 9.067850 7.623202 5.684937 4.818056 5.814726 25 C 10.432740 9.049767 7.005345 6.189095 7.091687 26 C 11.539674 10.017304 8.129481 7.329454 8.305325 27 C 12.807900 11.342016 9.366615 8.591024 9.503611 28 C 13.080061 11.788447 9.627611 8.875746 9.658151 29 C 12.120494 10.984760 8.704393 7.965588 8.641798 30 C 10.776045 9.613620 7.361245 6.589644 7.309067 31 C 14.455584 13.198264 11.002236 10.272741 11.014327 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685360 7.907564 6.551030 5.711266 6.867080 38 H 11.509113 9.850280 8.174982 7.377833 8.443738 39 H 13.671020 12.122789 10.246610 9.478427 10.434588 40 H 12.512647 11.526291 9.154961 8.456391 9.010528 41 H 10.079018 9.078209 6.728460 5.978273 6.574095 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540782 5.715957 6.141024 5.526015 4.324298 23 C 6.509105 7.707575 8.309215 7.852090 6.713302 24 C 6.610699 7.702140 8.074541 7.452030 6.352284 25 C 7.919210 8.922284 9.174652 8.490777 7.467098 26 C 9.044088 10.082905 10.428304 9.813485 8.782219 27 C 10.272661 11.249284 11.504060 10.845103 9.869079 28 C 10.513969 11.390276 11.474960 10.722586 9.826285 29 C 9.569426 10.382287 10.353040 9.530199 8.674621 30 C 8.241174 9.110859 9.149728 8.345396 7.422197 31 C 11.876412 12.705145 12.728600 11.956574 11.112024 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370995 8.575974 9.255123 8.866913 7.742786 38 H 9.086612 10.192758 10.675497 10.149252 9.077166 39 H 11.152535 12.153086 12.468196 11.851693 10.865040 40 H 9.983467 10.699598 10.530715 9.644218 8.878213 41 H 7.577289 8.379298 8.305173 7.428193 6.543015 42 H 4.074023 5.032237 5.119570 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515714 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238561 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633097 7.236824 8.683983 34 H 3.900065 4.641355 6.316112 6.645582 8.018842 35 H 6.055597 7.136327 9.255108 8.987706 10.027567 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232706 4.868246 2.720718 2.752449 2.169527 39 H 8.183631 6.900557 5.068103 4.663199 3.411362 40 H 6.972313 6.209213 5.929244 4.636920 3.411843 41 H 4.494658 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115269 5.920247 7.114523 43 H 2.762208 3.465095 5.203445 5.370443 6.685022 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551578 13.803894 14.028652 13.026267 11.695787 33 H 9.538214 10.891123 11.453353 10.759524 9.389151 34 H 9.029708 10.313558 10.694859 9.862985 8.514573 35 H 11.277356 12.308069 12.226398 11.087997 9.938579 36 H 6.273536 7.347522 7.337419 6.239082 4.936968 37 H 2.890877 4.227553 5.280981 5.317095 4.325896 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324717 9.475656 9.584970 8.558944 7.270166 43 H 7.702329 8.952903 9.309839 8.492795 7.165700 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873938 4.171120 0.000000 34 H 12.084329 5.293167 3.905573 0.000000 35 H 13.437242 6.253932 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615885 10.744235 7.243299 7.070905 10.186587 38 H 4.587020 12.549797 9.268180 8.943737 11.552502 39 H 2.679201 14.685616 11.606375 11.125652 13.273545 40 H 2.681504 13.369159 11.387857 10.377134 11.208258 41 H 4.603677 10.953887 8.965037 7.964015 9.080366 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686278 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630164 2.217915 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559984 6.341971 4.964681 4.310061 0.000000 41 H 4.127674 4.811486 4.306961 4.963678 2.478657 42 H 2.693008 7.089648 8.500664 10.409195 8.892949 43 H 3.312478 6.035282 7.669772 9.776320 9.020983 41 42 43 41 H 0.000000 42 H 6.530424 0.000000 43 H 6.653099 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594534511 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1984. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2440 2286. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1952. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 1748. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 -0.000000067 -0.000000186 2 9 -0.000000674 0.000000783 0.000000285 3 9 0.000000130 0.000000114 0.000000165 4 8 -0.000000438 0.000000102 -0.000000196 5 1 -0.000000475 0.000000210 -0.000000105 6 7 -0.000000818 0.000000050 -0.000000511 7 7 -0.000000450 -0.000000017 -0.000000276 8 7 -0.000000459 -0.000000029 -0.000000340 9 7 0.000000237 -0.000000104 0.000000032 10 7 0.000001281 -0.000000469 0.000000389 11 6 -0.000000669 0.000000044 -0.000000380 12 6 -0.000000683 -0.000000020 -0.000000459 13 6 -0.000000260 -0.000000120 -0.000000275 14 6 -0.000000249 0.000000083 -0.000000126 15 6 -0.000000272 0.000000193 0.000000064 16 6 -0.000000448 0.000000454 0.000000118 17 6 -0.000000463 0.000000668 0.000000264 18 6 -0.000000300 0.000000606 0.000000379 19 6 -0.000000162 0.000000437 0.000000267 20 6 -0.000000126 0.000000218 0.000000159 21 6 -0.000000016 -0.000000019 -0.000000031 22 6 0.000000017 -0.000000063 -0.000000029 23 6 0.000000021 -0.000000165 -0.000000132 24 6 0.000000238 -0.000000169 0.000000000 25 6 0.000000458 -0.000000228 0.000000088 26 6 0.000000465 -0.000000301 0.000000039 27 6 0.000000674 -0.000000344 0.000000116 28 6 0.000000883 -0.000000361 0.000000257 29 6 0.000000879 -0.000000293 0.000000310 30 6 0.000000671 -0.000000226 0.000000210 31 6 0.000001106 -0.000000420 0.000000316 32 1 -0.000000723 0.000000103 -0.000000367 33 1 -0.000000734 -0.000000069 -0.000000521 34 1 -0.000000610 0.000000452 0.000000016 35 1 -0.000000299 0.000000753 0.000000509 36 1 0.000000134 -0.000000015 0.000000071 37 1 -0.000000024 -0.000000185 -0.000000180 38 1 0.000000312 -0.000000303 -0.000000074 39 1 0.000000685 -0.000000405 0.000000066 40 1 0.000001038 -0.000000286 0.000000400 41 1 0.000000661 -0.000000180 0.000000256 42 1 -0.000000098 -0.000000161 -0.000000208 43 1 -0.000000243 -0.000000250 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000011 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 2.23D-11 DEPred=-7.87D-12 R=-2.83D+00 Trust test=-2.83D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00338 0.00411 0.00506 0.00848 Eigenvalues --- 0.01223 0.01466 0.01485 0.01620 0.01737 Eigenvalues --- 0.01759 0.01797 0.01953 0.02014 0.02018 Eigenvalues --- 0.02022 0.02066 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02242 Eigenvalues --- 0.02267 0.02323 0.02400 0.02434 0.02454 Eigenvalues --- 0.02510 0.03765 0.04636 0.04804 0.05479 Eigenvalues --- 0.05764 0.06382 0.06488 0.07226 0.07606 Eigenvalues --- 0.07847 0.08160 0.09486 0.12426 0.12914 Eigenvalues --- 0.14887 0.15438 0.15792 0.15912 0.15986 Eigenvalues --- 0.15994 0.16005 0.16007 0.16033 0.16109 Eigenvalues --- 0.16257 0.17292 0.19113 0.19865 0.22039 Eigenvalues --- 0.22653 0.22775 0.23070 0.23161 0.23770 Eigenvalues --- 0.23997 0.24122 0.24443 0.24565 0.24916 Eigenvalues --- 0.25082 0.25110 0.25401 0.25746 0.25918 Eigenvalues --- 0.26608 0.28111 0.31135 0.33061 0.33564 Eigenvalues --- 0.34429 0.34643 0.35028 0.35131 0.35292 Eigenvalues --- 0.35386 0.35408 0.35483 0.35574 0.35730 Eigenvalues --- 0.35914 0.35986 0.36259 0.36614 0.38856 Eigenvalues --- 0.39051 0.40004 0.40391 0.41351 0.41966 Eigenvalues --- 0.42427 0.42673 0.44161 0.44785 0.44974 Eigenvalues --- 0.45273 0.45882 0.46109 0.46115 0.48086 Eigenvalues --- 0.48254 0.49636 0.50505 0.50667 0.51025 Eigenvalues --- 0.52372 0.53101 0.53633 0.54794 0.55595 Eigenvalues --- 0.58718 0.64710 1.25651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.69517065D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.84413419D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 -0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 -0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 0.00000 0.00000 0.00000 0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 -0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 0.00000 0.00000 -3.13607 D18 3.11961 -0.00000 0.00000 -0.00000 -0.00000 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 0.00000 0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 0.00000 0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 0.00000 0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 0.00000 0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 0.00000 0.00000 2.84816 D25 0.77350 0.00000 0.00000 0.00000 0.00000 0.77350 D26 0.01024 -0.00000 0.00000 -0.00000 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1.00990 D45 0.12300 -0.00000 0.00000 -0.00000 -0.00000 0.12300 D46 -3.01584 -0.00000 0.00000 -0.00000 -0.00000 -3.01584 D47 -1.91342 -0.00000 0.00000 -0.00000 -0.00000 -1.91342 D48 1.23093 -0.00000 0.00000 -0.00000 -0.00000 1.23093 D49 2.26341 -0.00000 0.00000 -0.00000 -0.00000 2.26341 D50 -0.87543 -0.00000 0.00000 -0.00000 -0.00000 -0.87543 D51 -3.11039 -0.00000 0.00000 -0.00000 -0.00000 -3.11039 D52 -0.02581 -0.00000 0.00000 -0.00000 -0.00000 -0.02581 D53 -0.01978 -0.00000 0.00000 -0.00000 -0.00000 -0.01978 D54 3.06479 0.00000 0.00000 -0.00000 -0.00000 3.06479 D55 0.05325 0.00000 0.00000 0.00000 0.00000 0.05325 D56 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D57 -3.03652 -0.00000 0.00000 0.00000 0.00000 -3.03652 D58 0.06269 0.00000 0.00000 0.00000 0.00000 0.06269 D59 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 -0.00000 -0.00000 -0.05093 D61 0.05791 -0.00000 0.00000 0.00000 0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 0.00000 0.00000 -3.13760 D63 -3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04624 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04891 -0.00000 0.00000 -0.00004 -0.00004 0.04887 D81 0.05839 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-0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.348580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177833 5.329228 7.730227 2 9 0 -0.352475 7.442776 1.382459 3 9 0 2.911017 10.177851 4.807653 4 8 0 2.682641 5.922034 5.015285 5 1 0 1.733430 5.730344 4.977673 6 7 0 5.247895 6.055618 1.650986 7 7 0 4.962063 8.134409 2.519941 8 7 0 4.760495 7.181964 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062203 9.163215 15.993525 11 6 0 5.250021 7.406136 1.452426 12 6 0 4.932713 5.954867 2.932705 13 6 0 4.388218 7.547655 4.827108 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983340 8.111507 4.084758 16 6 0 1.174384 7.414387 3.177099 17 6 0 0.426993 8.132310 2.250380 18 6 0 0.410609 9.531571 2.233930 19 6 0 1.240619 10.206248 3.112168 20 6 0 2.017303 9.506968 3.996676 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753549 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077103 6.424792 12.166343 27 6 0 0.734923 6.895689 13.427227 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769222 9.174220 12.574590 30 6 0 1.110847 8.693122 11.318221 31 6 0 0.224915 8.765771 14.938108 32 1 0 5.475516 7.864058 0.499089 33 1 0 4.818631 5.044455 3.501852 34 1 0 1.149749 6.332844 3.137410 35 1 0 -0.289870 10.037265 1.571077 36 1 0 2.519136 8.914712 6.591569 37 1 0 1.607357 4.609551 9.979815 38 1 0 1.197159 5.356367 12.027532 39 1 0 0.589793 6.202768 14.248181 40 1 0 0.648729 10.239224 12.738158 41 1 0 1.258638 9.380724 10.494338 42 1 0 4.640091 8.596543 4.962888 43 1 0 4.957699 6.938593 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849095 5.775851 5.693711 4.232834 4.850166 7 N 6.539729 5.478735 3.689996 4.039445 4.716359 8 N 5.311262 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269935 10 N 9.380795 14.714871 11.618661 11.771201 11.677239 11 C 7.291274 5.603052 4.940738 4.635511 5.253766 12 C 5.567495 5.705291 5.043439 3.066112 3.803644 13 C 4.270283 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861910 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605237 4.087892 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932266 4.896267 25 C 4.011060 9.847833 7.101514 6.395432 6.336177 26 C 4.700106 10.925756 8.461620 7.346302 7.251897 27 C 6.082072 12.106122 9.476552 8.689211 8.587783 28 C 6.793522 12.319771 9.329914 9.183300 9.101004 29 C 6.343185 11.380681 8.119106 8.448727 8.396614 30 C 5.032687 10.120476 6.916106 7.062327 7.026251 31 C 8.220539 13.632289 10.575218 10.610828 10.521393 32 H 8.342028 5.909594 5.522138 5.653993 6.213988 33 H 4.993402 6.081456 5.629908 2.760993 3.488116 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127719 38 H 4.407866 10.957739 8.849332 7.190149 7.080110 39 H 6.765254 12.959641 10.502997 9.471282 9.352722 40 H 7.178132 11.737735 8.247098 9.078419 9.040558 41 H 4.989975 9.453976 5.975296 6.634029 6.632066 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580457 12 C 1.323743 2.218476 1.352605 6.815181 14.346697 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128853 16 C 4.557277 3.911113 3.605964 5.629030 12.994165 17 C 5.283277 4.543075 4.602407 6.674794 13.790436 18 C 5.985099 4.769654 5.097301 6.923812 13.772643 19 C 5.951558 4.300279 4.654834 6.200164 12.989020 20 C 5.277386 3.568792 3.633574 5.087782 12.180596 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011753 6.828862 2.312322 7.791517 24 C 8.901532 8.063346 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318328 10.538918 9.469935 3.729640 4.841931 27 C 12.639324 11.763165 10.739342 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079393 2.596645 29 C 12.211033 10.943359 10.134170 4.231008 3.518595 30 C 10.840988 9.620486 8.781754 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029563 34 H 4.368194 4.261531 3.724578 5.829719 13.219665 35 H 6.821052 5.666040 6.106059 7.851107 14.450703 36 H 6.326919 4.811956 4.211762 2.560583 9.753043 37 H 9.204022 8.906649 7.672800 3.347844 7.725801 38 H 11.161098 10.596523 9.443278 4.087570 5.639786 39 H 13.431638 12.664897 11.593724 5.836735 3.497938 40 H 12.711423 11.289245 10.585794 4.867911 3.501520 41 H 10.255505 8.880297 8.146673 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991586 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050577 4.761580 3.854034 2.405741 18 C 5.343045 5.807798 5.146053 4.386883 2.813472 19 C 5.164366 5.633649 4.462792 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874001 5.537899 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639109 4.763542 5.902866 24 C 9.067852 7.623205 5.684940 4.818056 5.814723 25 C 10.432742 9.049770 7.005347 6.189095 7.091685 26 C 11.539684 10.017316 8.129495 7.329456 8.305317 27 C 12.807909 11.342027 9.366626 8.591025 9.503604 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120487 10.984754 8.704386 7.965585 8.641799 30 C 10.776038 9.613613 7.361236 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807307 3.849484 2.806214 2.180823 35 H 6.134111 6.767228 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551033 5.711267 6.867078 38 H 11.509131 9.850301 8.175005 7.377837 8.443728 39 H 13.671034 12.122805 10.246628 9.478429 10.434579 40 H 12.512634 11.526280 9.154946 8.456388 9.010532 41 H 10.079003 9.078194 6.728441 5.978269 6.574102 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540780 5.715955 6.141022 5.526013 4.324297 23 C 6.509102 7.707570 8.309210 7.852087 6.713299 24 C 6.610695 7.702136 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490772 7.467095 26 C 9.044074 10.082886 10.428285 9.813472 8.782212 27 C 10.272648 11.249266 11.504041 10.845090 9.869072 28 C 10.513965 11.390269 11.474952 10.722580 9.826281 29 C 9.569431 10.382294 10.353046 9.530201 8.674621 30 C 8.241181 9.110867 9.149736 8.345399 7.422198 31 C 11.876408 12.705139 12.728593 11.956567 11.112019 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359196 5.512487 6.416580 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086590 10.192728 10.675468 10.149234 9.077157 39 H 11.152516 12.153060 12.468170 11.851676 10.865030 40 H 9.983479 10.699614 10.530730 9.644226 8.878215 41 H 7.577306 8.379321 8.305194 7.428206 6.543021 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677298 5.292444 6.633101 7.236828 8.683987 34 H 3.900066 4.641354 6.316109 6.645579 8.018838 35 H 6.055597 7.136325 9.255102 8.987701 10.027560 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972309 6.209212 5.929246 4.636920 3.411843 41 H 4.494653 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115273 5.920251 7.114526 43 H 2.762208 3.465097 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551587 13.803902 14.028653 13.026260 11.695780 33 H 9.538227 10.891135 11.453356 10.759519 9.389145 34 H 9.029694 10.313546 10.694856 9.862992 8.514581 35 H 11.277334 12.308047 12.226389 11.088004 9.938589 36 H 6.273537 7.347523 7.337418 6.239077 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324732 9.475668 9.584971 8.558934 7.270154 43 H 7.702350 8.952921 9.309844 8.492786 7.165689 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873942 4.171120 0.000000 34 H 12.084326 5.293167 3.905568 0.000000 35 H 13.437233 6.253932 7.399516 4.271843 0.000000 36 H 8.657387 6.852909 5.460121 4.524653 5.861398 37 H 6.615888 10.744237 7.243302 7.070902 10.186581 38 H 4.587020 12.549814 9.268202 8.943714 11.552468 39 H 2.679201 14.685629 11.606392 11.125633 13.273513 40 H 2.681504 13.369147 11.387847 10.377148 11.208276 41 H 4.603677 10.953873 8.965023 7.964033 9.080392 42 H 10.909970 4.599996 3.844975 4.543039 6.155045 43 H 10.686282 5.144260 2.780660 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630169 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559977 6.341974 4.964681 4.310061 0.000000 41 H 4.127666 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500689 10.409215 8.892929 43 H 3.312478 6.035287 7.669806 9.776347 9.020963 41 42 43 41 H 0.000000 42 H 6.530399 0.000000 43 H 6.653073 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595412307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1105 492. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000199 -0.000000089 -0.000000193 2 9 -0.000000666 0.000000795 0.000000295 3 9 0.000000086 0.000000056 0.000000117 4 8 -0.000000479 0.000000062 -0.000000201 5 1 -0.000000426 0.000000233 -0.000000094 6 7 -0.000000808 0.000000023 -0.000000439 7 7 -0.000000437 -0.000000006 -0.000000315 8 7 -0.000000479 -0.000000073 -0.000000300 9 7 0.000000240 -0.000000147 0.000000056 10 7 0.000001271 -0.000000457 0.000000420 11 6 -0.000000677 0.000000104 -0.000000428 12 6 -0.000000681 -0.000000057 -0.000000495 13 6 -0.000000240 -0.000000133 -0.000000252 14 6 -0.000000213 0.000000029 -0.000000075 15 6 -0.000000243 0.000000362 0.000000091 16 6 -0.000000507 0.000000440 0.000000050 17 6 -0.000000520 0.000000489 0.000000203 18 6 -0.000000287 0.000000658 0.000000354 19 6 0.000000006 0.000000416 0.000000456 20 6 -0.000000167 0.000000306 0.000000120 21 6 -0.000000037 -0.000000019 -0.000000013 22 6 0.000000022 -0.000000006 -0.000000069 23 6 0.000000018 -0.000000121 -0.000000103 24 6 0.000000220 -0.000000174 -0.000000002 25 6 0.000000459 -0.000000243 0.000000100 26 6 0.000000481 -0.000000300 0.000000002 27 6 0.000000692 -0.000000373 0.000000127 28 6 0.000000886 -0.000000345 0.000000233 29 6 0.000000867 -0.000000273 0.000000274 30 6 0.000000660 -0.000000241 0.000000226 31 6 0.000001106 -0.000000425 0.000000318 32 1 -0.000000721 0.000000106 -0.000000374 33 1 -0.000000736 -0.000000034 -0.000000526 34 1 -0.000000607 0.000000443 0.000000031 35 1 -0.000000348 0.000000767 0.000000473 36 1 0.000000141 -0.000000022 0.000000051 37 1 -0.000000022 -0.000000178 -0.000000186 38 1 0.000000327 -0.000000287 -0.000000066 39 1 0.000000694 -0.000000403 0.000000073 40 1 0.000001027 -0.000000300 0.000000399 41 1 0.000000648 -0.000000183 0.000000255 42 1 -0.000000096 -0.000000162 -0.000000207 43 1 -0.000000258 -0.000000236 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000021 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= -5.91D-12 DEPred=-2.35D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00338 0.00412 0.00517 0.00840 Eigenvalues --- 0.01217 0.01467 0.01486 0.01620 0.01736 Eigenvalues --- 0.01759 0.01797 0.01953 0.02012 0.02017 Eigenvalues --- 0.02019 0.02061 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02140 0.02160 0.02169 0.02242 Eigenvalues --- 0.02281 0.02324 0.02401 0.02435 0.02453 Eigenvalues --- 0.02510 0.03771 0.04636 0.04803 0.05479 Eigenvalues --- 0.05762 0.06375 0.06449 0.07220 0.07601 Eigenvalues --- 0.07835 0.08160 0.09481 0.12411 0.12902 Eigenvalues --- 0.14905 0.15393 0.15789 0.15911 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16032 0.16109 Eigenvalues --- 0.16252 0.17306 0.19117 0.19806 0.22037 Eigenvalues --- 0.22639 0.22779 0.23068 0.23171 0.23770 Eigenvalues --- 0.24001 0.24124 0.24450 0.24563 0.24919 Eigenvalues --- 0.25079 0.25113 0.25404 0.25748 0.25929 Eigenvalues --- 0.26599 0.28104 0.31121 0.33057 0.33552 Eigenvalues --- 0.34431 0.34641 0.35028 0.35126 0.35291 Eigenvalues --- 0.35386 0.35409 0.35482 0.35573 0.35728 Eigenvalues --- 0.35913 0.35988 0.36255 0.36619 0.38830 Eigenvalues --- 0.39035 0.40009 0.40398 0.41352 0.41966 Eigenvalues --- 0.42427 0.42753 0.44153 0.44796 0.44972 Eigenvalues --- 0.45269 0.45884 0.46109 0.46127 0.48050 Eigenvalues --- 0.48256 0.49614 0.50517 0.50661 0.51025 Eigenvalues --- 0.52371 0.53099 0.53647 0.54799 0.55597 Eigenvalues --- 0.58695 0.64672 1.25661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.95934139D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.95957944D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 -0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 -0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 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0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D79 -3.09285 0.00000 0.00000 0.00007 0.00007 -3.09278 D80 0.04887 0.00000 0.00000 0.00007 0.00007 0.04894 D81 0.05835 0.00000 0.00000 0.00007 0.00007 0.05842 D82 -3.08311 0.00000 0.00000 0.00007 0.00007 -3.08304 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.481384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177810 5.329229 7.730222 2 9 0 -0.352467 7.442810 1.382444 3 9 0 2.911036 10.177850 4.807656 4 8 0 2.682620 5.922035 5.015281 5 1 0 1.733408 5.730354 4.977668 6 7 0 5.247892 6.055598 1.650994 7 7 0 4.962072 8.134391 2.519948 8 7 0 4.760491 7.181948 3.475033 9 7 0 1.860817 7.715371 8.756004 10 7 0 -0.062193 9.163207 15.993532 11 6 0 5.250028 7.406116 1.452434 12 6 0 4.932703 5.954849 2.932712 13 6 0 4.388212 7.547641 4.827112 14 6 0 2.872750 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414405 3.177091 17 6 0 0.427004 8.132336 2.250369 18 6 0 0.410634 9.531597 2.233921 19 6 0 1.240646 10.206265 3.112163 20 6 0 2.017319 9.506977 3.996674 21 6 0 2.518048 7.838147 6.464916 22 6 0 2.178747 7.114526 7.595241 23 6 0 1.753532 5.487969 9.367562 24 6 0 1.629717 6.834937 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077180 6.424797 12.166361 27 6 0 0.735004 6.895691 13.427247 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769149 9.174213 12.574577 30 6 0 1.110772 8.693116 11.318205 31 6 0 0.224922 8.765765 14.938113 32 1 0 5.475531 7.864036 0.499099 33 1 0 4.818612 5.044438 3.501858 34 1 0 1.149738 6.332862 3.137401 35 1 0 -0.289838 10.037299 1.571065 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607330 4.609554 9.979811 38 1 0 1.197302 5.356377 12.027562 39 1 0 0.589936 6.202774 14.248215 40 1 0 0.648597 10.239212 12.738132 41 1 0 1.258502 9.380716 10.494309 42 1 0 4.640095 8.596527 4.962894 43 1 0 4.957685 6.938573 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232835 4.850169 7 N 6.539725 5.478733 3.689997 4.039444 4.716360 8 N 5.311256 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703395 4.770348 4.228998 4.269936 10 N 9.380793 14.714887 11.618667 11.771201 11.677240 11 C 7.291269 5.603053 4.940739 4.635511 5.253767 12 C 5.567490 5.705294 5.043440 3.066112 3.803647 13 C 4.270278 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107429 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197377 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871071 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206047 2.886540 2.994320 23 C 1.698850 8.486386 6.642857 4.471462 4.396627 24 C 2.575517 8.617276 6.099991 4.932266 4.896269 25 C 4.011059 9.847847 7.101516 6.395432 6.336179 26 C 4.700104 10.925800 8.461618 7.346302 7.251910 27 C 6.082070 12.106164 9.476552 8.689211 8.587794 28 C 6.793521 12.319786 9.329919 9.183300 9.101005 29 C 6.343184 11.380668 8.119115 8.448726 8.396606 30 C 5.032686 10.120458 6.916115 7.062326 7.026241 31 C 8.220537 13.632305 10.575224 10.610828 10.521394 32 H 8.342024 5.909593 5.522140 5.653992 6.213990 33 H 4.993396 6.081460 5.629909 2.760994 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135750 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261903 7.710821 5.246466 5.127721 38 H 4.407864 10.957806 8.849324 7.190148 7.080133 39 H 6.765253 12.959701 10.502994 9.471283 9.352740 40 H 7.178132 11.737701 8.247111 9.078418 9.040543 41 H 4.989974 9.453929 5.975309 6.634028 6.632044 42 H 4.939249 6.251109 2.348260 3.314719 4.082156 43 H 3.891797 6.758545 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048249 0.000000 10 N 15.606493 14.416628 13.560844 7.627320 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413963 15 C 4.561498 3.364813 2.991390 4.689619 12.128861 16 C 4.557280 3.911112 3.605964 5.629036 12.994175 17 C 5.283280 4.543073 4.602407 6.674801 13.790451 18 C 5.985101 4.769652 5.097301 6.923820 13.772660 19 C 5.951560 4.300278 4.654834 6.200170 12.989034 20 C 5.277388 3.568793 3.633575 5.087786 12.180606 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489887 8.011748 6.828856 2.312322 7.791515 24 C 8.901527 8.063342 7.018159 1.345298 6.878061 25 C 10.325224 9.372764 8.383127 2.446082 5.402306 26 C 11.318308 10.538899 9.469913 3.729639 4.841931 27 C 12.639306 11.763148 10.739323 4.874406 3.516101 28 C 13.055313 11.952630 11.044849 5.079394 2.596645 29 C 12.211042 10.943372 10.134181 4.231011 3.518594 30 C 10.840998 9.620500 8.781767 2.843137 4.843089 31 C 14.461078 13.306015 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029556 34 H 4.368197 4.261531 3.724578 5.829723 13.219673 35 H 6.821054 5.666039 6.106059 7.851116 14.450723 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204017 8.906645 7.672794 3.347844 7.725795 38 H 11.161065 10.596489 9.443240 4.087566 5.639787 39 H 13.431611 12.664871 11.593695 5.836734 3.497938 40 H 12.711442 11.289270 10.585818 4.867914 3.501520 41 H 10.255528 8.880326 8.146702 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536811 11.814136 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831076 2.579234 1.573445 0.000000 16 C 4.425539 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568173 2.581677 3.654543 23 C 8.863071 7.192524 5.639102 4.763541 5.902870 24 C 9.067848 7.623199 5.684934 4.818056 5.814728 25 C 10.432738 9.049764 7.005341 6.189095 7.091690 26 C 11.539666 10.017294 8.129470 7.329453 8.305331 27 C 12.807893 11.342007 9.366605 8.591023 9.503618 28 C 13.080060 11.788444 9.627609 8.875747 9.658155 29 C 12.120499 10.984764 8.704399 7.965589 8.641798 30 C 10.776050 9.613624 7.361251 6.589646 7.309067 31 C 14.455583 13.198261 11.002234 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907561 6.551027 5.711266 6.867082 38 H 11.509099 9.850264 8.174963 7.377830 8.443747 39 H 13.671009 12.122776 10.246596 9.478425 10.434597 40 H 12.512656 11.526299 9.154971 8.456394 9.010526 41 H 10.079029 9.078219 6.728474 5.978276 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713959 5.020984 4.298917 3.021248 22 C 4.540784 5.715959 6.141027 5.526017 4.324299 23 C 6.509109 7.707580 8.309220 7.852094 6.713304 24 C 6.610703 7.702146 8.074547 7.452034 6.352286 25 C 7.919215 8.922290 9.174659 8.490782 7.467102 26 C 9.044100 10.082922 10.428320 9.813497 8.782226 27 C 10.272673 11.249300 11.504076 10.845115 9.869086 28 C 10.513975 11.390283 11.474968 10.722593 9.826289 29 C 9.569424 10.382284 10.353039 9.530200 8.674622 30 C 8.241170 9.110854 9.149725 8.345395 7.422198 31 C 11.876417 12.705153 12.728609 11.956581 11.112028 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370999 8.575980 9.255128 8.866916 7.742788 38 H 9.086630 10.192782 10.675520 10.149267 9.077173 39 H 11.152551 12.153109 12.468218 11.851709 10.865048 40 H 9.983460 10.699588 10.530707 9.644214 8.878212 41 H 7.577278 8.379283 8.305159 7.428185 6.543012 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068037 11.413889 33 H 4.677298 5.292441 6.633093 7.236821 8.683980 34 H 3.900066 4.641357 6.316116 6.645586 8.018846 35 H 6.055598 7.136330 9.255114 8.987713 10.027575 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232703 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465092 5.203439 5.370437 6.685016 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551570 13.803887 14.028651 13.026272 11.695793 33 H 9.538203 10.891113 11.453349 10.759526 9.389154 34 H 9.029720 10.313570 10.694864 9.862982 8.514569 35 H 11.277376 12.308089 12.226408 11.087995 9.938575 36 H 6.273534 7.347522 7.337421 6.239085 4.936972 37 H 2.890877 4.227552 5.280978 5.317092 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324705 9.475645 9.584967 8.558951 7.270174 43 H 7.702312 8.952888 9.309834 8.492801 7.165708 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873935 4.171120 0.000000 34 H 12.084334 5.293167 3.905573 0.000000 35 H 13.437253 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744233 7.243295 7.070909 10.186592 38 H 4.587020 12.549784 9.268162 8.943755 11.552530 39 H 2.679201 14.685606 11.606361 11.125668 13.273572 40 H 2.681504 13.369169 11.387864 10.377126 11.208247 41 H 4.603677 10.953898 8.965046 7.964003 9.080350 42 H 10.909967 4.599997 3.844975 4.543039 6.155044 43 H 10.686273 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559989 6.341968 4.964682 4.310061 0.000000 41 H 4.127680 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500643 10.409179 8.892962 43 H 3.312479 6.035277 7.669744 9.776299 9.020996 41 42 43 41 H 0.000000 42 H 6.530442 0.000000 43 H 6.653118 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593609788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000062 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1792 1282. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000189 -0.000000059 -0.000000191 2 9 -0.000000679 0.000000782 0.000000276 3 9 0.000000038 0.000000050 0.000000102 4 8 -0.000000434 0.000000110 -0.000000211 5 1 -0.000000477 0.000000212 -0.000000108 6 7 -0.000000831 0.000000029 -0.000000504 7 7 -0.000000466 0.000000033 -0.000000277 8 7 -0.000000439 -0.000000051 -0.000000370 9 7 0.000000226 -0.000000103 0.000000034 10 7 0.000001279 -0.000000462 0.000000407 11 6 -0.000000664 0.000000023 -0.000000344 12 6 -0.000000685 -0.000000018 -0.000000464 13 6 -0.000000259 -0.000000100 -0.000000276 14 6 -0.000000244 0.000000041 -0.000000104 15 6 -0.000000286 0.000000270 0.000000053 16 6 -0.000000437 0.000000429 0.000000140 17 6 -0.000000477 0.000000619 0.000000256 18 6 -0.000000320 0.000000615 0.000000376 19 6 -0.000000122 0.000000462 0.000000311 20 6 -0.000000016 0.000000255 0.000000218 21 6 -0.000000025 0.000000028 -0.000000016 22 6 0.000000014 -0.000000089 -0.000000037 23 6 0.000000015 -0.000000160 -0.000000140 24 6 0.000000263 -0.000000164 0.000000010 25 6 0.000000455 -0.000000226 0.000000068 26 6 0.000000466 -0.000000293 0.000000055 27 6 0.000000666 -0.000000320 0.000000115 28 6 0.000000882 -0.000000342 0.000000269 29 6 0.000000880 -0.000000321 0.000000336 30 6 0.000000663 -0.000000219 0.000000228 31 6 0.000001120 -0.000000447 0.000000249 32 1 -0.000000725 0.000000103 -0.000000364 33 1 -0.000000731 -0.000000069 -0.000000530 34 1 -0.000000610 0.000000439 0.000000010 35 1 -0.000000309 0.000000766 0.000000492 36 1 0.000000133 -0.000000030 0.000000074 37 1 -0.000000023 -0.000000190 -0.000000184 38 1 0.000000305 -0.000000306 -0.000000071 39 1 0.000000689 -0.000000406 0.000000062 40 1 0.000001040 -0.000000293 0.000000395 41 1 0.000000663 -0.000000181 0.000000254 42 1 -0.000000101 -0.000000164 -0.000000212 43 1 -0.000000247 -0.000000255 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000400 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 0.000000013 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= -7.73D-12 DEPred=-7.48D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00336 0.00412 0.00507 0.00848 Eigenvalues --- 0.01221 0.01467 0.01485 0.01620 0.01737 Eigenvalues --- 0.01759 0.01798 0.01953 0.02013 0.02018 Eigenvalues --- 0.02020 0.02064 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02242 Eigenvalues --- 0.02272 0.02323 0.02401 0.02434 0.02453 Eigenvalues --- 0.02510 0.03768 0.04636 0.04803 0.05477 Eigenvalues --- 0.05764 0.06382 0.06483 0.07223 0.07606 Eigenvalues --- 0.07833 0.08160 0.09485 0.12415 0.12897 Eigenvalues --- 0.14881 0.15429 0.15790 0.15911 0.15986 Eigenvalues --- 0.15994 0.16005 0.16007 0.16033 0.16109 Eigenvalues --- 0.16257 0.17294 0.19107 0.19845 0.22038 Eigenvalues --- 0.22653 0.22775 0.23068 0.23161 0.23771 Eigenvalues --- 0.23996 0.24125 0.24448 0.24557 0.24917 Eigenvalues --- 0.25081 0.25113 0.25406 0.25745 0.25913 Eigenvalues --- 0.26608 0.28107 0.31135 0.33058 0.33545 Eigenvalues --- 0.34430 0.34642 0.35029 0.35131 0.35292 Eigenvalues --- 0.35386 0.35409 0.35483 0.35573 0.35727 Eigenvalues --- 0.35912 0.35985 0.36261 0.36616 0.38857 Eigenvalues --- 0.39042 0.40003 0.40413 0.41348 0.41966 Eigenvalues --- 0.42413 0.42727 0.44160 0.44761 0.44973 Eigenvalues --- 0.45260 0.45882 0.46109 0.46121 0.48080 Eigenvalues --- 0.48236 0.49610 0.50507 0.50677 0.51020 Eigenvalues --- 0.52369 0.53095 0.53649 0.54796 0.55602 Eigenvalues --- 0.58713 0.64694 1.25665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.58388051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.10411763D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 -0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00005 -0.00005 -3.09283 D80 0.04894 -0.00000 0.00000 -0.00005 -0.00005 0.04890 D81 0.05842 -0.00000 0.00000 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0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.458938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177826 5.329229 7.730226 2 9 0 -0.352472 7.442787 1.382455 3 9 0 2.911024 10.177851 4.807654 4 8 0 2.682634 5.922035 5.015284 5 1 0 1.733423 5.730347 4.977671 6 7 0 5.247893 6.055611 1.650988 7 7 0 4.962066 8.134403 2.519943 8 7 0 4.760493 7.181959 3.475029 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163212 15.993527 11 6 0 5.250023 7.406129 1.452428 12 6 0 4.932709 5.954861 2.932707 13 6 0 4.388216 7.547651 4.827109 14 6 0 2.872756 7.325375 5.117549 15 6 0 1.983341 8.111511 4.084757 16 6 0 1.174383 7.414393 3.177097 17 6 0 0.426997 8.132318 2.250377 18 6 0 0.410617 9.531580 2.233927 19 6 0 1.240628 10.206253 3.112166 20 6 0 2.017309 9.506971 3.996675 21 6 0 2.518054 7.838147 6.464917 22 6 0 2.178756 7.114526 7.595243 23 6 0 1.753544 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095110 26 6 0 1.077128 6.424794 12.166349 27 6 0 0.734949 6.895690 13.427234 28 6 0 0.578264 8.275886 13.638741 29 6 0 0.769198 9.174218 12.574586 30 6 0 1.110823 8.693120 11.318216 31 6 0 0.224916 8.765769 14.938109 32 1 0 5.475520 7.864050 0.499092 33 1 0 4.818625 5.044450 3.501854 34 1 0 1.149745 6.332850 3.137407 35 1 0 -0.289860 10.037276 1.571073 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607349 4.609552 9.979814 38 1 0 1.197206 5.356370 12.027542 39 1 0 0.589840 6.202770 14.248192 40 1 0 0.648686 10.239220 12.738149 41 1 0 1.258594 9.380721 10.494329 42 1 0 4.640093 8.596538 4.962889 43 1 0 4.957694 6.938587 5.532856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495441 4.603904 0.969103 0.000000 6 N 6.849092 5.775852 5.693712 4.232834 4.850166 7 N 6.539728 5.478734 3.689997 4.039444 4.716359 8 N 5.311260 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269936 10 N 9.380794 14.714875 11.618663 11.771201 11.677239 11 C 7.291272 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705291 5.043439 3.066111 3.803645 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527964 17 C 6.399333 1.355107 4.110263 4.197376 3.861910 18 C 7.140874 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994320 23 C 1.698850 8.486377 6.642857 4.471462 4.396626 24 C 2.575517 8.617268 6.099991 4.932266 4.896268 25 C 4.011059 9.847837 7.101514 6.395432 6.336178 26 C 4.700105 10.925770 8.461620 7.346302 7.251901 27 C 6.082072 12.106135 9.476552 8.689211 8.587787 28 C 6.793522 12.319775 9.329916 9.183300 9.101004 29 C 6.343185 11.380676 8.119109 8.448726 8.396611 30 C 5.032686 10.120470 6.916109 7.062326 7.026247 31 C 8.220538 13.632294 10.575220 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213988 33 H 4.993400 6.081457 5.629908 2.760993 3.488117 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261895 7.710821 5.246466 5.127719 38 H 4.407866 10.957760 8.849329 7.190148 7.080117 39 H 6.765254 12.959660 10.502996 9.471282 9.352728 40 H 7.178132 11.737723 8.247102 9.078418 9.040553 41 H 4.989974 9.453960 5.975300 6.634029 6.632058 42 H 4.939253 6.251109 2.348260 3.314719 4.082156 43 H 3.891803 6.758544 3.899694 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048250 0.000000 10 N 15.606496 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561497 3.364814 2.991390 4.689616 12.128855 16 C 4.557277 3.911113 3.605964 5.629032 12.994168 17 C 5.283277 4.543074 4.602407 6.674796 13.790440 18 C 5.985099 4.769653 5.097300 6.923815 13.772648 19 C 5.951558 4.300278 4.654834 6.200166 12.989024 20 C 5.277386 3.568792 3.633574 5.087784 12.180599 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828860 2.312322 7.791516 24 C 8.901530 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372767 8.383131 2.446082 5.402306 26 C 11.318321 10.538912 9.469928 3.729639 4.841931 27 C 12.639318 11.763160 10.739336 4.874407 3.516101 28 C 13.055315 11.952632 11.044852 5.079394 2.596645 29 C 12.211036 10.943363 10.134173 4.231009 3.518594 30 C 10.840991 9.620491 8.781759 2.843135 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368194 4.261531 3.724578 5.829720 13.219667 35 H 6.821052 5.666040 6.106058 7.851110 14.450709 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204020 8.906648 7.672798 3.347844 7.725799 38 H 11.161087 10.596512 9.443266 4.087569 5.639787 39 H 13.431629 12.664888 11.593714 5.836735 3.497938 40 H 12.711429 11.289254 10.585802 4.867912 3.501520 41 H 10.255512 8.880307 8.146682 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343044 5.807798 5.146052 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639107 4.763542 5.902867 24 C 9.067851 7.623203 5.684938 4.818056 5.814725 25 C 10.432741 9.049767 7.005346 6.189095 7.091686 26 C 11.539678 10.017309 8.129487 7.329455 8.305322 27 C 12.807904 11.342020 9.366619 8.591025 9.503609 28 C 13.080062 11.788447 9.627612 8.875746 9.658150 29 C 12.120491 10.984757 8.704390 7.965587 8.641799 30 C 10.776042 9.613616 7.361241 6.589643 7.309069 31 C 14.455584 13.198265 11.002236 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217283 34 H 4.561070 3.807308 3.849484 2.806214 2.180823 35 H 6.134110 6.767229 6.219678 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686321 37 H 9.685361 7.907565 6.551032 5.711266 6.867079 38 H 11.509121 9.850289 8.174992 7.377835 8.443734 39 H 13.671026 12.122795 10.246618 9.478427 10.434584 40 H 12.512641 11.526286 9.154954 8.456389 9.010530 41 H 10.079012 9.078202 6.728452 5.978271 6.574098 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509104 7.707573 8.309213 7.852089 6.713301 24 C 6.610698 7.702139 8.074539 7.452029 6.352283 25 C 7.919209 8.922282 9.174650 8.490775 7.467097 26 C 9.044082 10.082897 10.428296 9.813480 8.782217 27 C 10.272656 11.249276 11.504052 10.845098 9.869076 28 C 10.513968 11.390273 11.474957 10.722584 9.826283 29 C 9.569428 10.382290 10.353043 9.530201 8.674621 30 C 8.241177 9.110863 9.149732 8.345398 7.422198 31 C 11.876410 12.705143 12.728598 11.956571 11.112022 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359197 5.512488 6.416580 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880104 3.925418 2.708519 37 H 7.370994 8.575973 9.255122 8.866912 7.742785 38 H 9.086603 10.192746 10.675485 10.149245 9.077162 39 H 11.152527 12.153076 12.468186 11.851686 10.865036 40 H 9.983472 10.699605 10.530722 9.644222 8.878214 41 H 7.577296 8.379308 8.305182 7.428199 6.543018 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907002 10.068040 11.413891 33 H 4.677298 5.292442 6.633098 7.236825 8.683984 34 H 3.900066 4.641355 6.316111 6.645581 8.018840 35 H 6.055597 7.136326 9.255106 8.987705 10.027565 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114524 43 H 2.762208 3.465096 5.203447 5.370445 6.685024 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551582 13.803897 14.028653 13.026264 11.695785 33 H 9.538219 10.891127 11.453353 10.759521 9.389148 34 H 9.029702 10.313553 10.694858 9.862988 8.514577 35 H 11.277347 12.308060 12.226395 11.088001 9.938584 36 H 6.273536 7.347523 7.337419 6.239080 4.936966 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324724 9.475661 9.584971 8.558940 7.270161 43 H 7.702338 8.952911 9.309841 8.492791 7.165695 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293167 3.905570 0.000000 35 H 13.437239 6.253932 7.399517 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615887 10.744235 7.243299 7.070904 10.186585 38 H 4.587020 12.549804 9.268188 8.943727 11.552488 39 H 2.679201 14.685621 11.606382 11.125644 13.273532 40 H 2.681504 13.369154 11.387852 10.377140 11.208266 41 H 4.603677 10.953881 8.965031 7.964023 9.080378 42 H 10.909969 4.599996 3.844975 4.543039 6.155045 43 H 10.686279 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630166 2.217915 0.000000 39 H 8.348694 4.668268 2.452870 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127670 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500675 10.409204 8.892941 43 H 3.312478 6.035284 7.669786 9.776332 9.020974 41 42 43 41 H 0.000000 42 H 6.530413 0.000000 43 H 6.653088 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595183462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.11D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3363 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1723 224. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000201 -0.000000084 -0.000000181 2 9 -0.000000664 0.000000796 0.000000300 3 9 0.000000158 0.000000117 0.000000177 4 8 -0.000000469 0.000000082 -0.000000190 5 1 -0.000000440 0.000000220 -0.000000097 6 7 -0.000000802 0.000000044 -0.000000480 7 7 -0.000000437 -0.000000048 -0.000000305 8 7 -0.000000477 -0.000000044 -0.000000287 9 7 0.000000250 -0.000000125 0.000000025 10 7 0.000001274 -0.000000460 0.000000413 11 6 -0.000000675 0.000000095 -0.000000429 12 6 -0.000000684 -0.000000031 -0.000000479 13 6 -0.000000255 -0.000000148 -0.000000261 14 6 -0.000000223 0.000000091 -0.000000115 15 6 -0.000000259 0.000000226 0.000000082 16 6 -0.000000477 0.000000477 0.000000080 17 6 -0.000000482 0.000000606 0.000000232 18 6 -0.000000281 0.000000618 0.000000374 19 6 -0.000000106 0.000000427 0.000000325 20 6 -0.000000208 0.000000228 0.000000115 21 6 -0.000000027 -0.000000042 -0.000000033 22 6 0.000000017 -0.000000013 -0.000000048 23 6 0.000000021 -0.000000152 -0.000000120 24 6 0.000000209 -0.000000173 0.000000002 25 6 0.000000463 -0.000000237 0.000000104 26 6 0.000000475 -0.000000312 0.000000023 27 6 0.000000686 -0.000000335 0.000000138 28 6 0.000000878 -0.000000351 0.000000270 29 6 0.000000861 -0.000000288 0.000000306 30 6 0.000000666 -0.000000223 0.000000212 31 6 0.000001116 -0.000000437 0.000000279 32 1 -0.000000722 0.000000103 -0.000000373 33 1 -0.000000737 -0.000000052 -0.000000516 34 1 -0.000000610 0.000000457 0.000000029 35 1 -0.000000315 0.000000749 0.000000503 36 1 0.000000139 -0.000000015 0.000000057 37 1 -0.000000021 -0.000000186 -0.000000177 38 1 0.000000325 -0.000000297 -0.000000074 39 1 0.000000694 -0.000000403 0.000000063 40 1 0.000001031 -0.000000296 0.000000394 41 1 0.000000652 -0.000000183 0.000000251 42 1 -0.000000090 -0.000000163 -0.000000205 43 1 -0.000000251 -0.000000239 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000399 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 0.000000014 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -1.32D-11 DEPred=-3.46D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00336 0.00413 0.00516 0.00842 Eigenvalues --- 0.01218 0.01467 0.01486 0.01620 0.01736 Eigenvalues --- 0.01759 0.01798 0.01953 0.02013 0.02017 Eigenvalues --- 0.02019 0.02062 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02140 0.02160 0.02169 0.02242 Eigenvalues --- 0.02281 0.02324 0.02401 0.02434 0.02453 Eigenvalues --- 0.02510 0.03773 0.04637 0.04802 0.05479 Eigenvalues --- 0.05762 0.06377 0.06457 0.07220 0.07602 Eigenvalues --- 0.07837 0.08160 0.09482 0.12418 0.12906 Eigenvalues --- 0.14898 0.15404 0.15790 0.15910 0.15985 Eigenvalues --- 0.15994 0.16006 0.16007 0.16032 0.16110 Eigenvalues --- 0.16254 0.17308 0.19119 0.19814 0.22037 Eigenvalues --- 0.22645 0.22777 0.23067 0.23162 0.23771 Eigenvalues --- 0.24000 0.24125 0.24452 0.24561 0.24919 Eigenvalues --- 0.25079 0.25113 0.25406 0.25749 0.25928 Eigenvalues --- 0.26604 0.28102 0.31123 0.33062 0.33555 Eigenvalues --- 0.34429 0.34641 0.35028 0.35133 0.35291 Eigenvalues --- 0.35386 0.35409 0.35484 0.35573 0.35730 Eigenvalues --- 0.35912 0.35987 0.36250 0.36614 0.38839 Eigenvalues --- 0.39035 0.40008 0.40436 0.41341 0.41966 Eigenvalues --- 0.42431 0.42725 0.44158 0.44768 0.44974 Eigenvalues --- 0.45255 0.45880 0.46109 0.46119 0.48052 Eigenvalues --- 0.48254 0.49613 0.50515 0.50671 0.51022 Eigenvalues --- 0.52367 0.53102 0.53660 0.54800 0.55603 Eigenvalues --- 0.58704 0.64687 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.08865111D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.07203367D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 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-3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09283 0.00000 0.00000 0.00005 0.00005 -3.09278 D80 0.04890 0.00000 0.00000 0.00005 0.00005 0.04894 D81 0.05838 0.00000 0.00000 0.00005 0.00005 0.05842 D82 -3.08309 0.00000 0.00000 0.00005 0.00005 -3.08304 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.477270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177810 5.329229 7.730222 2 9 0 -0.352467 7.442810 1.382444 3 9 0 2.911036 10.177850 4.807656 4 8 0 2.682620 5.922035 5.015281 5 1 0 1.733408 5.730354 4.977667 6 7 0 5.247891 6.055598 1.650994 7 7 0 4.962072 8.134391 2.519948 8 7 0 4.760491 7.181948 3.475033 9 7 0 1.860817 7.715371 8.756004 10 7 0 -0.062193 9.163207 15.993532 11 6 0 5.250028 7.406116 1.452434 12 6 0 4.932703 5.954849 2.932712 13 6 0 4.388212 7.547641 4.827112 14 6 0 2.872750 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414405 3.177091 17 6 0 0.427004 8.132336 2.250369 18 6 0 0.410634 9.531597 2.233921 19 6 0 1.240646 10.206265 3.112163 20 6 0 2.017319 9.506977 3.996674 21 6 0 2.518047 7.838147 6.464916 22 6 0 2.178747 7.114526 7.595241 23 6 0 1.753532 5.487969 9.367562 24 6 0 1.629717 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077180 6.424797 12.166361 27 6 0 0.735004 6.895691 13.427247 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769149 9.174213 12.574577 30 6 0 1.110772 8.693116 11.318205 31 6 0 0.224923 8.765765 14.938113 32 1 0 5.475531 7.864036 0.499099 33 1 0 4.818612 5.044438 3.501858 34 1 0 1.149738 6.332862 3.137400 35 1 0 -0.289838 10.037299 1.571065 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607330 4.609554 9.979811 38 1 0 1.197302 5.356377 12.027562 39 1 0 0.589936 6.202774 14.248215 40 1 0 0.648597 10.239212 12.738131 41 1 0 1.258502 9.380716 10.494309 42 1 0 4.640095 8.596527 4.962895 43 1 0 4.957685 6.938573 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232835 4.850169 7 N 6.539725 5.478733 3.689997 4.039444 4.716360 8 N 5.311256 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703396 4.770348 4.228998 4.269936 10 N 9.380793 14.714887 11.618666 11.771201 11.677240 11 C 7.291269 5.603052 4.940739 4.635511 5.253767 12 C 5.567490 5.705293 5.043440 3.066112 3.803647 13 C 4.270278 5.860952 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107429 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197376 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871071 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206047 2.886540 2.994320 23 C 1.698850 8.486386 6.642857 4.471462 4.396627 24 C 2.575517 8.617277 6.099991 4.932266 4.896269 25 C 4.011059 9.847847 7.101515 6.395432 6.336179 26 C 4.700104 10.925800 8.461618 7.346302 7.251910 27 C 6.082071 12.106164 9.476552 8.689211 8.587795 28 C 6.793521 12.319787 9.329919 9.183300 9.101006 29 C 6.343184 11.380668 8.119115 8.448726 8.396606 30 C 5.032686 10.120459 6.916114 7.062326 7.026241 31 C 8.220537 13.632305 10.575224 10.610828 10.521394 32 H 8.342024 5.909593 5.522140 5.653992 6.213990 33 H 4.993396 6.081460 5.629909 2.760994 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135750 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261903 7.710821 5.246466 5.127721 38 H 4.407864 10.957807 8.849324 7.190148 7.080133 39 H 6.765253 12.959702 10.502994 9.471283 9.352740 40 H 7.178132 11.737701 8.247111 9.078418 9.040543 41 H 4.989974 9.453930 5.975309 6.634028 6.632044 42 H 4.939249 6.251109 2.348261 3.314719 4.082156 43 H 3.891797 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606493 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128688 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364814 2.991390 4.689619 12.128860 16 C 4.557279 3.911112 3.605964 5.629036 12.994175 17 C 5.283280 4.543073 4.602407 6.674801 13.790451 18 C 5.985101 4.769653 5.097301 6.923820 13.772660 19 C 5.951560 4.300278 4.654834 6.200170 12.989034 20 C 5.277388 3.568793 3.633575 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489887 8.011747 6.828856 2.312322 7.791515 24 C 8.901527 8.063342 7.018159 1.345298 6.878061 25 C 10.325224 9.372764 8.383127 2.446082 5.402306 26 C 11.318308 10.538899 9.469913 3.729639 4.841931 27 C 12.639306 11.763148 10.739323 4.874406 3.516101 28 C 13.055312 11.952630 11.044849 5.079394 2.596645 29 C 12.211042 10.943372 10.134181 4.231011 3.518594 30 C 10.840998 9.620500 8.781767 2.843137 4.843089 31 C 14.461077 13.306015 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029556 34 H 4.368196 4.261530 3.724578 5.829723 13.219673 35 H 6.821054 5.666039 6.106059 7.851116 14.450723 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204016 8.906645 7.672794 3.347844 7.725795 38 H 11.161065 10.596489 9.443240 4.087566 5.639787 39 H 13.431611 12.664871 11.593695 5.836734 3.497938 40 H 12.711442 11.289270 10.585817 4.867914 3.501520 41 H 10.255528 8.880326 8.146701 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004482 43 H 3.991586 3.241550 2.081531 4.536811 11.814136 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568173 2.581677 3.654543 23 C 8.863071 7.192524 5.639102 4.763541 5.902870 24 C 9.067848 7.623199 5.684934 4.818056 5.814728 25 C 10.432738 9.049764 7.005341 6.189095 7.091690 26 C 11.539666 10.017294 8.129470 7.329453 8.305331 27 C 12.807893 11.342007 9.366605 8.591023 9.503618 28 C 13.080060 11.788444 9.627609 8.875747 9.658155 29 C 12.120499 10.984764 8.704398 7.965589 8.641798 30 C 10.776050 9.613624 7.361251 6.589646 7.309067 31 C 14.455582 13.198261 11.002233 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907561 6.551027 5.711266 6.867082 38 H 11.509099 9.850264 8.174964 7.377830 8.443747 39 H 13.671009 12.122776 10.246596 9.478425 10.434597 40 H 12.512656 11.526299 9.154971 8.456394 9.010526 41 H 10.079029 9.078219 6.728474 5.978276 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713959 5.020984 4.298917 3.021248 22 C 4.540784 5.715959 6.141027 5.526017 4.324299 23 C 6.509109 7.707580 8.309220 7.852094 6.713304 24 C 6.610703 7.702146 8.074547 7.452034 6.352286 25 C 7.919215 8.922290 9.174659 8.490782 7.467102 26 C 9.044101 10.082922 10.428320 9.813497 8.782226 27 C 10.272673 11.249300 11.504076 10.845115 9.869086 28 C 10.513975 11.390283 11.474968 10.722593 9.826289 29 C 9.569424 10.382285 10.353039 9.530199 8.674622 30 C 8.241171 9.110854 9.149725 8.345394 7.422198 31 C 11.876417 12.705153 12.728609 11.956580 11.112028 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370999 8.575980 9.255129 8.866917 7.742788 38 H 9.086630 10.192783 10.675520 10.149267 9.077173 39 H 11.152552 12.153109 12.468218 11.851709 10.865048 40 H 9.983460 10.699588 10.530707 9.644214 8.878212 41 H 7.577278 8.379283 8.305159 7.428185 6.543012 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068037 11.413889 33 H 4.677298 5.292441 6.633093 7.236821 8.683980 34 H 3.900066 4.641358 6.316117 6.645586 8.018846 35 H 6.055598 7.136330 9.255114 8.987713 10.027575 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232703 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465092 5.203439 5.370437 6.685016 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551570 13.803887 14.028651 13.026272 11.695793 33 H 9.538203 10.891113 11.453349 10.759526 9.389154 34 H 9.029721 10.313570 10.694864 9.862982 8.514569 35 H 11.277376 12.308089 12.226408 11.087995 9.938575 36 H 6.273534 7.347522 7.337420 6.239085 4.936972 37 H 2.890877 4.227552 5.280979 5.317092 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324705 9.475645 9.584967 8.558951 7.270174 43 H 7.702312 8.952888 9.309834 8.492801 7.165708 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873934 4.171120 0.000000 34 H 12.084334 5.293167 3.905573 0.000000 35 H 13.437252 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744233 7.243295 7.070909 10.186593 38 H 4.587020 12.549784 9.268162 8.943756 11.552530 39 H 2.679201 14.685606 11.606361 11.125668 13.273572 40 H 2.681504 13.369169 11.387864 10.377126 11.208247 41 H 4.603677 10.953898 8.965046 7.964003 9.080350 42 H 10.909967 4.599997 3.844975 4.543038 6.155045 43 H 10.686273 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127680 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500643 10.409179 8.892962 43 H 3.312479 6.035277 7.669744 9.776299 9.020996 41 42 43 41 H 0.000000 42 H 6.530442 0.000000 43 H 6.653118 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593726848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1962 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3226 1001. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000188 -0.000000058 -0.000000199 2 9 -0.000000678 0.000000779 0.000000278 3 9 0.000000087 0.000000089 0.000000142 4 8 -0.000000434 0.000000109 -0.000000211 5 1 -0.000000478 0.000000211 -0.000000107 6 7 -0.000000829 0.000000041 -0.000000506 7 7 -0.000000467 0.000000019 -0.000000259 8 7 -0.000000443 -0.000000030 -0.000000381 9 7 0.000000226 -0.000000099 0.000000039 10 7 0.000001283 -0.000000470 0.000000386 11 6 -0.000000664 0.000000018 -0.000000351 12 6 -0.000000686 -0.000000024 -0.000000452 13 6 -0.000000255 -0.000000107 -0.000000293 14 6 -0.000000236 0.000000049 -0.000000113 15 6 -0.000000279 0.000000234 0.000000057 16 6 -0.000000450 0.000000427 0.000000125 17 6 -0.000000469 0.000000645 0.000000267 18 6 -0.000000311 0.000000620 0.000000377 19 6 -0.000000146 0.000000441 0.000000288 20 6 -0.000000064 0.000000242 0.000000184 21 6 -0.000000023 0.000000024 -0.000000024 22 6 0.000000009 -0.000000099 -0.000000020 23 6 0.000000015 -0.000000156 -0.000000127 24 6 0.000000267 -0.000000172 0.000000000 25 6 0.000000451 -0.000000229 0.000000074 26 6 0.000000465 -0.000000299 0.000000046 27 6 0.000000670 -0.000000364 0.000000101 28 6 0.000000884 -0.000000352 0.000000257 29 6 0.000000892 -0.000000295 0.000000300 30 6 0.000000670 -0.000000223 0.000000212 31 6 0.000001100 -0.000000414 0.000000336 32 1 -0.000000725 0.000000105 -0.000000364 33 1 -0.000000730 -0.000000072 -0.000000530 34 1 -0.000000609 0.000000445 0.000000013 35 1 -0.000000302 0.000000760 0.000000502 36 1 0.000000133 -0.000000020 0.000000077 37 1 -0.000000025 -0.000000182 -0.000000185 38 1 0.000000304 -0.000000301 -0.000000072 39 1 0.000000684 -0.000000408 0.000000069 40 1 0.000001040 -0.000000283 0.000000401 41 1 0.000000665 -0.000000182 0.000000259 42 1 -0.000000103 -0.000000163 -0.000000209 43 1 -0.000000247 -0.000000254 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000399 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 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= -1.14D-11 DEPred=-3.48D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00341 0.00412 0.00505 0.00848 Eigenvalues --- 0.01220 0.01467 0.01485 0.01620 0.01737 Eigenvalues --- 0.01759 0.01798 0.01953 0.02013 0.02018 Eigenvalues --- 0.02020 0.02064 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02243 Eigenvalues --- 0.02270 0.02323 0.02401 0.02435 0.02453 Eigenvalues --- 0.02510 0.03769 0.04637 0.04803 0.05478 Eigenvalues --- 0.05763 0.06385 0.06484 0.07225 0.07608 Eigenvalues --- 0.07838 0.08160 0.09486 0.12418 0.12896 Eigenvalues --- 0.14858 0.15431 0.15790 0.15910 0.15986 Eigenvalues --- 0.15994 0.16006 0.16007 0.16032 0.16109 Eigenvalues --- 0.16258 0.17291 0.19112 0.19855 0.22037 Eigenvalues --- 0.22653 0.22776 0.23067 0.23146 0.23771 Eigenvalues --- 0.23996 0.24127 0.24447 0.24557 0.24917 Eigenvalues --- 0.25081 0.25114 0.25407 0.25744 0.25911 Eigenvalues --- 0.26611 0.28106 0.31137 0.33061 0.33549 Eigenvalues --- 0.34430 0.34644 0.35029 0.35135 0.35292 Eigenvalues --- 0.35386 0.35409 0.35483 0.35573 0.35729 Eigenvalues --- 0.35913 0.35985 0.36258 0.36620 0.38858 Eigenvalues --- 0.39036 0.40007 0.40418 0.41336 0.41966 Eigenvalues --- 0.42421 0.42670 0.44164 0.44763 0.44976 Eigenvalues --- 0.45250 0.45878 0.46109 0.46118 0.48072 Eigenvalues --- 0.48252 0.49621 0.50510 0.50666 0.51027 Eigenvalues --- 0.52370 0.53105 0.53645 0.54800 0.55596 Eigenvalues --- 0.58715 0.64700 1.25665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.62410616D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.03536702D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12301 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00007 -0.00007 -3.09285 D80 0.04894 -0.00000 0.00000 -0.00007 -0.00007 0.04887 D81 0.05842 -0.00000 0.00000 -0.00007 -0.00007 0.05835 D82 -3.08304 -0.00000 0.00000 -0.00007 -0.00007 -3.08311 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.403047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177833 5.329229 7.730227 2 9 0 -0.352474 7.442776 1.382458 3 9 0 2.911016 10.177851 4.807653 4 8 0 2.682640 5.922034 5.015285 5 1 0 1.733430 5.730345 4.977673 6 7 0 5.247894 6.055618 1.650986 7 7 0 4.962064 8.134409 2.519941 8 7 0 4.760494 7.181964 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062203 9.163214 15.993526 11 6 0 5.250021 7.406136 1.452427 12 6 0 4.932712 5.954867 2.932706 13 6 0 4.388217 7.547656 4.827108 14 6 0 2.872758 7.325375 5.117550 15 6 0 1.983340 8.111508 4.084758 16 6 0 1.174384 7.414387 3.177099 17 6 0 0.426994 8.132310 2.250379 18 6 0 0.410610 9.531571 2.233929 19 6 0 1.240619 10.206248 3.112167 20 6 0 2.017303 9.506968 3.996675 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753549 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077104 6.424792 12.166344 27 6 0 0.734924 6.895689 13.427228 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769222 9.174220 12.574591 30 6 0 1.110847 8.693122 11.318221 31 6 0 0.224915 8.765770 14.938108 32 1 0 5.475517 7.864057 0.499090 33 1 0 4.818629 5.044455 3.501853 34 1 0 1.149749 6.332844 3.137409 35 1 0 -0.289869 10.037265 1.571075 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607357 4.609551 9.979815 38 1 0 1.197160 5.356367 12.027532 39 1 0 0.589795 6.202768 14.248181 40 1 0 0.648728 10.239224 12.738158 41 1 0 1.258637 9.380724 10.494338 42 1 0 4.640091 8.596544 4.962888 43 1 0 4.957698 6.938594 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775849 5.693711 4.232833 4.850165 7 N 6.539729 5.478735 3.689997 4.039445 4.716360 8 N 5.311261 5.530760 3.764545 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714872 11.618661 11.771201 11.677239 11 C 7.291273 5.603052 4.940738 4.635511 5.253765 12 C 5.567494 5.705289 5.043439 3.066111 3.803643 13 C 4.270283 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807291 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790392 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486375 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932266 4.896268 25 C 4.011060 9.847834 7.101514 6.395432 6.336177 26 C 4.700106 10.925757 8.461620 7.346302 7.251897 27 C 6.082072 12.106123 9.476552 8.689210 8.587783 28 C 6.793522 12.319772 9.329914 9.183300 9.101004 29 C 6.343185 11.380682 8.119106 8.448726 8.396615 30 C 5.032687 10.120477 6.916106 7.062326 7.026251 31 C 8.220539 13.632291 10.575218 10.610828 10.521393 32 H 8.342027 5.909593 5.522139 5.653993 6.213988 33 H 4.993401 6.081454 5.629907 2.760991 3.488115 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261892 7.710821 5.246466 5.127719 38 H 4.407866 10.957740 8.849332 7.190148 7.080110 39 H 6.765254 12.959642 10.502997 9.471282 9.352723 40 H 7.178132 11.737736 8.247098 9.078419 9.040559 41 H 4.989975 9.453977 5.975296 6.634029 6.632066 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128854 16 C 4.557276 3.911113 3.605963 5.629031 12.994166 17 C 5.283276 4.543075 4.602406 6.674795 13.790437 18 C 5.985098 4.769654 5.097300 6.923813 13.772645 19 C 5.951557 4.300279 4.654834 6.200164 12.989021 20 C 5.277386 3.568793 3.633574 5.087783 12.180596 21 C 5.814066 4.650139 3.794542 2.386653 9.960317 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489892 8.011753 6.828862 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372768 8.383132 2.446081 5.402306 26 C 11.318327 10.538918 9.469934 3.729640 4.841931 27 C 12.639323 11.763165 10.739342 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079393 2.596645 29 C 12.211032 10.943359 10.134169 4.231008 3.518594 30 C 10.840987 9.620486 8.781754 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368192 4.261531 3.724577 5.829720 13.219666 35 H 6.821050 5.666040 6.106058 7.851108 14.450705 36 H 6.326919 4.811957 4.211762 2.560582 9.753043 37 H 9.204021 8.906649 7.672799 3.347844 7.725801 38 H 11.161097 10.596523 9.443278 4.087570 5.639786 39 H 13.431637 12.664896 11.593723 5.836735 3.497938 40 H 12.711422 11.289245 10.585794 4.867911 3.501520 41 H 10.255505 8.880297 8.146673 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831072 2.579234 1.573445 0.000000 16 C 4.425538 4.039178 3.615109 2.580262 1.401510 17 C 4.942231 5.050576 4.761580 3.854034 2.405741 18 C 5.343044 5.807797 5.146053 4.386883 2.813472 19 C 5.164365 5.633648 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192530 5.639109 4.763542 5.902866 24 C 9.067852 7.623204 5.684940 4.818056 5.814724 25 C 10.432742 9.049769 7.005347 6.189095 7.091685 26 C 11.539684 10.017315 8.129494 7.329456 8.305318 27 C 12.807909 11.342026 9.366626 8.591025 9.503605 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120487 10.984754 8.704385 7.965585 8.641800 30 C 10.776038 9.613613 7.361236 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217281 34 H 4.561069 3.807306 3.849484 2.806214 2.180823 35 H 6.134110 6.767227 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685362 7.907566 6.551033 5.711266 6.867078 38 H 11.509131 9.850300 8.175005 7.377837 8.443728 39 H 13.671033 12.122804 10.246627 9.478429 10.434579 40 H 12.512634 11.526279 9.154946 8.456388 9.010533 41 H 10.079003 9.078194 6.728440 5.978269 6.574103 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141023 5.526014 4.324297 23 C 6.509102 7.707570 8.309211 7.852087 6.713300 24 C 6.610696 7.702136 8.074537 7.452027 6.352282 25 C 7.919207 8.922279 9.174647 8.490773 7.467096 26 C 9.044075 10.082887 10.428286 9.813473 8.782213 27 C 10.272649 11.249267 11.504042 10.845091 9.869073 28 C 10.513966 11.390270 11.474954 10.722581 9.826281 29 C 9.569432 10.382295 10.353047 9.530202 8.674621 30 C 8.241181 9.110868 9.149737 8.345400 7.422199 31 C 11.876408 12.705140 12.728594 11.956568 11.112020 32 H 5.086618 5.350379 5.607455 5.499854 5.185702 33 H 4.359194 5.512485 6.416578 6.292703 5.292098 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086591 10.192730 10.675470 10.149234 9.077157 39 H 11.152517 12.153061 12.468172 11.851677 10.865031 40 H 9.983479 10.699615 10.530731 9.644227 8.878215 41 H 7.577306 8.379321 8.305195 7.428207 6.543021 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714323 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677297 5.292443 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255103 8.987702 10.027561 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068104 4.663199 3.411362 40 H 6.972309 6.209211 5.929246 4.636920 3.411843 41 H 4.494653 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551587 13.803902 14.028653 13.026260 11.695781 33 H 9.538226 10.891133 11.453355 10.759518 9.389144 34 H 9.029695 10.313547 10.694857 9.862992 8.514582 35 H 11.277335 12.308048 12.226391 11.088006 9.938590 36 H 6.273537 7.347523 7.337417 6.239077 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324732 9.475668 9.584971 8.558934 7.270155 43 H 7.702349 8.952921 9.309843 8.492785 7.165688 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084327 5.293166 3.905566 0.000000 35 H 13.437235 6.253932 7.399514 4.271843 0.000000 36 H 8.657387 6.852910 5.460120 4.524654 5.861399 37 H 6.615888 10.744236 7.243301 7.070903 10.186582 38 H 4.587020 12.549814 9.268200 8.943715 11.552470 39 H 2.679201 14.685628 11.606391 11.125634 13.273515 40 H 2.681504 13.369147 11.387846 10.377148 11.208277 41 H 4.603677 10.953873 8.965023 7.964034 9.080393 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686281 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559977 6.341974 4.964681 4.310061 0.000000 41 H 4.127666 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500689 10.409215 8.892930 43 H 3.312478 6.035286 7.669806 9.776346 9.020963 41 42 43 41 H 0.000000 42 H 6.530399 0.000000 43 H 6.653072 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595665155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000061 -0.000035 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 3.33D-15 for 2928 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2167 434. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000199 -0.000000097 -0.000000191 2 9 -0.000000661 0.000000801 0.000000305 3 9 0.000000156 0.000000098 0.000000170 4 8 -0.000000511 0.000000062 -0.000000192 5 1 -0.000000396 0.000000233 -0.000000088 6 7 -0.000000793 0.000000029 -0.000000439 7 7 -0.000000433 -0.000000055 -0.000000323 8 7 -0.000000493 -0.000000055 -0.000000254 9 7 0.000000256 -0.000000151 0.000000022 10 7 0.000001265 -0.000000448 0.000000442 11 6 -0.000000678 0.000000130 -0.000000465 12 6 -0.000000684 -0.000000054 -0.000000507 13 6 -0.000000242 -0.000000156 -0.000000251 14 6 -0.000000189 0.000000055 -0.000000085 15 6 -0.000000252 0.000000324 0.000000099 16 6 -0.000000507 0.000000476 0.000000044 17 6 -0.000000508 0.000000502 0.000000193 18 6 -0.000000278 0.000000658 0.000000364 19 6 -0.000000005 0.000000412 0.000000433 20 6 -0.000000266 0.000000254 0.000000062 21 6 -0.000000045 -0.000000041 -0.000000018 22 6 0.000000020 0.000000033 -0.000000077 23 6 0.000000018 -0.000000133 -0.000000094 24 6 0.000000198 -0.000000177 -0.000000006 25 6 0.000000461 -0.000000245 0.000000121 26 6 0.000000480 -0.000000313 0.000000011 27 6 0.000000688 -0.000000331 0.000000155 28 6 0.000000877 -0.000000339 0.000000264 29 6 0.000000853 -0.000000286 0.000000303 30 6 0.000000659 -0.000000225 0.000000231 31 6 0.000001132 -0.000000462 0.000000226 32 1 -0.000000721 0.000000105 -0.000000375 33 1 -0.000000738 -0.000000028 -0.000000519 34 1 -0.000000605 0.000000455 0.000000042 35 1 -0.000000341 0.000000753 0.000000485 36 1 0.000000146 -0.000000024 0.000000041 37 1 -0.000000020 -0.000000183 -0.000000179 38 1 0.000000332 -0.000000287 -0.000000069 39 1 0.000000697 -0.000000398 0.000000060 40 1 0.000001029 -0.000000310 0.000000392 41 1 0.000000647 -0.000000184 0.000000251 42 1 -0.000000088 -0.000000169 -0.000000203 43 1 -0.000000261 -0.000000228 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001265 RMS 0.000000400 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 0.000000025 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= 2.00D-11 DEPred=-7.40D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00335 0.00413 0.00518 0.00840 Eigenvalues --- 0.01216 0.01467 0.01486 0.01620 0.01736 Eigenvalues --- 0.01759 0.01799 0.01953 0.02012 0.02017 Eigenvalues --- 0.02019 0.02061 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02140 0.02161 0.02169 0.02242 Eigenvalues --- 0.02285 0.02325 0.02401 0.02435 0.02453 Eigenvalues --- 0.02512 0.03776 0.04636 0.04803 0.05479 Eigenvalues --- 0.05761 0.06377 0.06451 0.07218 0.07601 Eigenvalues --- 0.07834 0.08160 0.09481 0.12410 0.12896 Eigenvalues --- 0.14893 0.15391 0.15790 0.15909 0.15985 Eigenvalues --- 0.15994 0.16006 0.16007 0.16031 0.16109 Eigenvalues --- 0.16254 0.17307 0.19120 0.19801 0.22036 Eigenvalues --- 0.22640 0.22781 0.23066 0.23158 0.23771 Eigenvalues --- 0.24000 0.24128 0.24455 0.24561 0.24919 Eigenvalues --- 0.25079 0.25114 0.25408 0.25750 0.25933 Eigenvalues --- 0.26604 0.28097 0.31122 0.33066 0.33555 Eigenvalues --- 0.34429 0.34641 0.35028 0.35135 0.35291 Eigenvalues --- 0.35386 0.35409 0.35484 0.35573 0.35731 Eigenvalues --- 0.35912 0.35988 0.36246 0.36619 0.38838 Eigenvalues --- 0.39025 0.40006 0.40444 0.41326 0.41966 Eigenvalues --- 0.42430 0.42736 0.44158 0.44778 0.44974 Eigenvalues --- 0.45246 0.45879 0.46109 0.46122 0.48041 Eigenvalues --- 0.48265 0.49602 0.50520 0.50667 0.51027 Eigenvalues --- 0.52366 0.53110 0.53666 0.54804 0.55604 Eigenvalues --- 0.58702 0.64684 1.25679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.67321538D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45031 0.54969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 -0.00000 0.00000 2.57722 R10 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.915877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177821 5.329229 7.730225 2 9 0 -0.352471 7.442795 1.382453 3 9 0 2.911029 10.177850 4.807654 4 8 0 2.682630 5.922034 5.015283 5 1 0 1.733419 5.730349 4.977670 6 7 0 5.247893 6.055607 1.650990 7 7 0 4.962067 8.134399 2.519944 8 7 0 4.760493 7.181955 3.475030 9 7 0 1.860821 7.715370 8.756005 10 7 0 -0.062199 9.163211 15.993528 11 6 0 5.250024 7.406125 1.452430 12 6 0 4.932708 5.954857 2.932708 13 6 0 4.388215 7.547647 4.827110 14 6 0 2.872755 7.325374 5.117549 15 6 0 1.983342 8.111512 4.084756 16 6 0 1.174383 7.414397 3.177096 17 6 0 0.426999 8.132324 2.250375 18 6 0 0.410622 9.531586 2.233926 19 6 0 1.240634 10.206257 3.112166 20 6 0 2.017312 9.506973 3.996675 21 6 0 2.518052 7.838147 6.464917 22 6 0 2.178754 7.114526 7.595242 23 6 0 1.753540 5.487969 9.367564 24 6 0 1.629721 6.834936 9.746588 25 6 0 1.268528 7.314004 11.095109 26 6 0 1.077145 6.424795 12.166353 27 6 0 0.734967 6.895691 13.427238 28 6 0 0.578265 8.275886 13.638741 29 6 0 0.769181 9.174216 12.574582 30 6 0 1.110806 8.693119 11.318212 31 6 0 0.224918 8.765768 14.938110 32 1 0 5.475522 7.864046 0.499093 33 1 0 4.818622 5.044446 3.501855 34 1 0 1.149742 6.332854 3.137406 35 1 0 -0.289853 10.037284 1.571072 36 1 0 2.519137 8.914713 6.591569 37 1 0 1.607342 4.609552 9.979813 38 1 0 1.197238 5.356372 12.027549 39 1 0 0.589871 6.202771 14.248199 40 1 0 0.648656 10.239217 12.738143 41 1 0 1.258563 9.380719 10.494322 42 1 0 4.640094 8.596534 4.962891 43 1 0 4.957692 6.938582 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152884 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849092 5.775853 5.693712 4.232834 4.850168 7 N 6.539727 5.478734 3.689996 4.039444 4.716359 8 N 5.311259 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703391 4.770347 4.228998 4.269936 10 N 9.380794 14.714877 11.618664 11.771201 11.677239 11 C 7.291271 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705293 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107426 2.356445 3.648470 2.807292 2.527965 17 C 6.399334 1.355107 4.110263 4.197376 3.861911 18 C 7.140875 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486379 6.642857 4.471462 4.396626 24 C 2.575517 8.617270 6.099991 4.932266 4.896268 25 C 4.011059 9.847839 7.101515 6.395432 6.336178 26 C 4.700105 10.925779 8.461619 7.346302 7.251904 27 C 6.082071 12.106143 9.476552 8.689211 8.587789 28 C 6.793521 12.319777 9.329917 9.183300 9.101004 29 C 6.343185 11.380672 8.119111 8.448726 8.396609 30 C 5.032686 10.120464 6.916111 7.062326 7.026245 31 C 8.220538 13.632296 10.575221 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213989 33 H 4.993400 6.081460 5.629908 2.760994 3.488119 34 H 4.812296 2.562904 4.547071 2.458646 2.022440 35 H 8.135746 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261897 7.710821 5.246466 5.127720 38 H 4.407865 10.957775 8.849328 7.190148 7.080122 39 H 6.765254 12.959672 10.502995 9.471283 9.352732 40 H 7.178132 11.737714 8.247105 9.078418 9.040549 41 H 4.989974 9.453948 5.975303 6.634028 6.632053 42 H 4.939252 6.251109 2.348260 3.314719 4.082156 43 H 3.891802 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689616 12.128856 16 C 4.557279 3.911112 3.605964 5.629033 12.994169 17 C 5.283279 4.543073 4.602407 6.674797 13.790442 18 C 5.985100 4.769653 5.097301 6.923815 13.772651 19 C 5.951559 4.300278 4.654834 6.200166 12.989026 20 C 5.277387 3.568792 3.633574 5.087784 12.180600 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489890 8.011750 6.828859 2.312322 7.791516 24 C 8.901530 8.063344 7.018162 1.345298 6.878061 25 C 10.325227 9.372766 8.383130 2.446082 5.402306 26 C 11.318317 10.538908 9.469923 3.729639 4.841931 27 C 12.639314 11.763156 10.739332 4.874407 3.516101 28 C 13.055315 11.952631 11.044852 5.079394 2.596645 29 C 12.211038 10.943366 10.134176 4.231010 3.518594 30 C 10.840994 9.620494 8.781762 2.843136 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368196 4.261531 3.724578 5.829720 13.219668 35 H 6.821053 5.666039 6.106059 7.851111 14.450712 36 H 6.326920 4.811957 4.211762 2.560583 9.753045 37 H 9.204020 8.906647 7.672797 3.347844 7.725798 38 H 11.161080 10.596505 9.443258 4.087568 5.639787 39 H 13.431624 12.664883 11.593708 5.836735 3.497938 40 H 12.711434 11.289259 10.585808 4.867912 3.501520 41 H 10.255518 8.880313 8.146689 2.481501 5.659770 42 H 4.218343 2.507035 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814141 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619217 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639106 4.763542 5.902868 24 C 9.067850 7.623202 5.684937 4.818056 5.814725 25 C 10.432740 9.049767 7.005345 6.189095 7.091687 26 C 11.539674 10.017305 8.129482 7.329454 8.305325 27 C 12.807901 11.342017 9.366615 8.591024 9.503611 28 C 13.080061 11.788447 9.627611 8.875746 9.658151 29 C 12.120494 10.984760 8.704393 7.965587 8.641798 30 C 10.776045 9.613620 7.361245 6.589644 7.309067 31 C 14.455584 13.198264 11.002236 10.272741 11.014327 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685360 7.907565 6.551031 5.711266 6.867080 38 H 11.509114 9.850281 8.174983 7.377833 8.443738 39 H 13.671021 12.122789 10.246611 9.478427 10.434588 40 H 12.512646 11.526291 9.154960 8.456391 9.010528 41 H 10.079018 9.078208 6.728460 5.978273 6.574095 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540782 5.715957 6.141024 5.526015 4.324297 23 C 6.509105 7.707575 8.309215 7.852090 6.713302 24 C 6.610699 7.702140 8.074541 7.452030 6.352284 25 C 7.919210 8.922284 9.174652 8.490776 7.467098 26 C 9.044088 10.082905 10.428303 9.813485 8.782219 27 C 10.272661 11.249283 11.504059 10.845103 9.869079 28 C 10.513969 11.390275 11.474959 10.722586 9.826285 29 C 9.569426 10.382287 10.353040 9.530199 8.674621 30 C 8.241174 9.110859 9.149728 8.345396 7.422197 31 C 11.876412 12.705145 12.728600 11.956573 11.112023 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359199 5.512491 6.416582 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370995 8.575974 9.255123 8.866913 7.742786 38 H 9.086611 10.192757 10.675496 10.149252 9.077166 39 H 11.152535 12.153086 12.468195 11.851693 10.865039 40 H 9.983467 10.699598 10.530715 9.644218 8.878212 41 H 7.577289 8.379299 8.305173 7.428193 6.543015 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633097 7.236825 8.683984 34 H 3.900065 4.641355 6.316112 6.645582 8.018841 35 H 6.055597 7.136327 9.255107 8.987706 10.027567 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232707 4.868246 2.720718 2.752449 2.169527 39 H 8.183631 6.900557 5.068103 4.663199 3.411362 40 H 6.972313 6.209213 5.929244 4.636920 3.411843 41 H 4.494658 3.793026 4.082658 2.679157 2.152291 42 H 2.708190 3.896642 6.115269 5.920247 7.114523 43 H 2.762208 3.465095 5.203445 5.370443 6.685022 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551578 13.803894 14.028652 13.026267 11.695787 33 H 9.538215 10.891124 11.453353 10.759524 9.389151 34 H 9.029707 10.313558 10.694859 9.862985 8.514573 35 H 11.277355 12.308068 12.226397 11.087997 9.938579 36 H 6.273536 7.347522 7.337419 6.239081 4.936968 37 H 2.890878 4.227553 5.280981 5.317095 4.325896 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324718 9.475656 9.584970 8.558944 7.270166 43 H 7.702330 8.952904 9.309840 8.492795 7.165700 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873938 4.171120 0.000000 34 H 12.084329 5.293167 3.905573 0.000000 35 H 13.437241 6.253932 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615885 10.744235 7.243299 7.070905 10.186586 38 H 4.587020 12.549798 9.268181 8.943736 11.552501 39 H 2.679201 14.685617 11.606376 11.125651 13.273544 40 H 2.681504 13.369159 11.387857 10.377134 11.208258 41 H 4.603677 10.953887 8.965037 7.964015 9.080366 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686278 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630164 2.217915 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559983 6.341971 4.964681 4.310061 0.000000 41 H 4.127674 4.811486 4.306961 4.963678 2.478656 42 H 2.693008 7.089648 8.500664 10.409196 8.892948 43 H 3.312478 6.035282 7.669773 9.776321 9.020983 41 42 43 41 H 0.000000 42 H 6.530423 0.000000 43 H 6.653099 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594691872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000034 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2325 2147. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3017 859. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000198 -0.000000070 -0.000000181 2 9 -0.000000678 0.000000780 0.000000281 3 9 0.000000121 0.000000106 0.000000157 4 8 -0.000000436 0.000000098 -0.000000197 5 1 -0.000000475 0.000000211 -0.000000104 6 7 -0.000000820 0.000000054 -0.000000505 7 7 -0.000000449 -0.000000009 -0.000000283 8 7 -0.000000460 -0.000000034 -0.000000337 9 7 0.000000232 -0.000000107 0.000000051 10 7 0.000001283 -0.000000471 0.000000383 11 6 -0.000000669 0.000000038 -0.000000380 12 6 -0.000000681 -0.000000028 -0.000000467 13 6 -0.000000261 -0.000000117 -0.000000270 14 6 -0.000000251 0.000000079 -0.000000131 15 6 -0.000000270 0.000000211 0.000000064 16 6 -0.000000446 0.000000448 0.000000122 17 6 -0.000000467 0.000000659 0.000000261 18 6 -0.000000300 0.000000616 0.000000377 19 6 -0.000000149 0.000000432 0.000000282 20 6 -0.000000122 0.000000225 0.000000161 21 6 -0.000000014 -0.000000015 -0.000000035 22 6 0.000000016 -0.000000069 -0.000000029 23 6 0.000000020 -0.000000153 -0.000000128 24 6 0.000000238 -0.000000176 0.000000001 25 6 0.000000459 -0.000000232 0.000000083 26 6 0.000000469 -0.000000299 0.000000022 27 6 0.000000678 -0.000000375 0.000000107 28 6 0.000000885 -0.000000362 0.000000248 29 6 0.000000884 -0.000000276 0.000000284 30 6 0.000000674 -0.000000238 0.000000202 31 6 0.000001092 -0.000000402 0.000000364 32 1 -0.000000724 0.000000103 -0.000000365 33 1 -0.000000734 -0.000000067 -0.000000521 34 1 -0.000000610 0.000000450 0.000000015 35 1 -0.000000302 0.000000754 0.000000506 36 1 0.000000134 -0.000000012 0.000000071 37 1 -0.000000022 -0.000000178 -0.000000186 38 1 0.000000311 -0.000000298 -0.000000071 39 1 0.000000684 -0.000000408 0.000000073 40 1 0.000001036 -0.000000281 0.000000403 41 1 0.000000660 -0.000000180 0.000000259 42 1 -0.000000098 -0.000000159 -0.000000208 43 1 -0.000000242 -0.000000251 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000399 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 0.000000010 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= -2.27D-11 DEPred=-7.92D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00339 0.00413 0.00506 0.00849 Eigenvalues --- 0.01220 0.01466 0.01485 0.01620 0.01737 Eigenvalues --- 0.01759 0.01799 0.01953 0.02013 0.02018 Eigenvalues --- 0.02021 0.02065 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02243 Eigenvalues --- 0.02271 0.02323 0.02401 0.02435 0.02453 Eigenvalues --- 0.02510 0.03771 0.04636 0.04804 0.05480 Eigenvalues --- 0.05763 0.06386 0.06490 0.07226 0.07607 Eigenvalues --- 0.07848 0.08160 0.09486 0.12423 0.12904 Eigenvalues --- 0.14871 0.15438 0.15791 0.15909 0.15986 Eigenvalues --- 0.15994 0.16005 0.16007 0.16032 0.16109 Eigenvalues --- 0.16259 0.17292 0.19117 0.19867 0.22037 Eigenvalues --- 0.22653 0.22776 0.23067 0.23144 0.23771 Eigenvalues --- 0.23996 0.24129 0.24450 0.24560 0.24917 Eigenvalues --- 0.25081 0.25114 0.25408 0.25746 0.25922 Eigenvalues --- 0.26615 0.28106 0.31141 0.33066 0.33566 Eigenvalues --- 0.34429 0.34645 0.35029 0.35134 0.35292 Eigenvalues --- 0.35386 0.35409 0.35484 0.35573 0.35729 Eigenvalues --- 0.35915 0.35986 0.36259 0.36617 0.38864 Eigenvalues --- 0.39029 0.40003 0.40417 0.41327 0.41965 Eigenvalues --- 0.42427 0.42689 0.44169 0.44785 0.44977 Eigenvalues --- 0.45243 0.45876 0.46109 0.46117 0.48071 Eigenvalues --- 0.48261 0.49631 0.50509 0.50670 0.51029 Eigenvalues --- 0.52369 0.53113 0.53648 0.54804 0.55600 Eigenvalues --- 0.58723 0.64715 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.45799037D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.83932607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 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2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 -0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 -0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 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-3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04891 -0.00000 0.00000 -0.00004 -0.00004 0.04887 D81 0.05839 -0.00000 0.00000 -0.00004 -0.00004 0.05835 D82 -3.08307 -0.00000 0.00000 -0.00004 -0.00004 -3.08311 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.153454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177833 5.329228 7.730227 2 9 0 -0.352475 7.442776 1.382459 3 9 0 2.911017 10.177851 4.807653 4 8 0 2.682641 5.922034 5.015285 5 1 0 1.733430 5.730344 4.977673 6 7 0 5.247895 6.055618 1.650986 7 7 0 4.962063 8.134409 2.519941 8 7 0 4.760495 7.181964 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062203 9.163215 15.993525 11 6 0 5.250021 7.406136 1.452426 12 6 0 4.932713 5.954867 2.932705 13 6 0 4.388218 7.547655 4.827108 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983340 8.111508 4.084758 16 6 0 1.174383 7.414388 3.177099 17 6 0 0.426993 8.132310 2.250380 18 6 0 0.410610 9.531571 2.233930 19 6 0 1.240619 10.206248 3.112168 20 6 0 2.017303 9.506968 3.996676 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753549 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077104 6.424792 12.166344 27 6 0 0.734924 6.895689 13.427228 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769222 9.174220 12.574590 30 6 0 1.110847 8.693122 11.318220 31 6 0 0.224915 8.765771 14.938108 32 1 0 5.475516 7.864057 0.499089 33 1 0 4.818631 5.044455 3.501852 34 1 0 1.149748 6.332844 3.137410 35 1 0 -0.289870 10.037266 1.571077 36 1 0 2.519136 8.914712 6.591569 37 1 0 1.607357 4.609551 9.979815 38 1 0 1.197160 5.356367 12.027532 39 1 0 0.589794 6.202768 14.248181 40 1 0 0.648728 10.239224 12.738157 41 1 0 1.258636 9.380724 10.494338 42 1 0 4.640092 8.596543 4.962888 43 1 0 4.957698 6.938593 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849095 5.775851 5.693711 4.232834 4.850166 7 N 6.539729 5.478735 3.689996 4.039445 4.716359 8 N 5.311262 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269935 10 N 9.380795 14.714871 11.618661 11.771201 11.677239 11 C 7.291274 5.603052 4.940737 4.635511 5.253766 12 C 5.567495 5.705291 5.043438 3.066112 3.803645 13 C 4.270283 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861910 18 C 7.140872 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605237 4.087892 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994319 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932267 4.896267 25 C 4.011060 9.847833 7.101514 6.395432 6.336177 26 C 4.700106 10.925756 8.461620 7.346302 7.251897 27 C 6.082072 12.106122 9.476552 8.689211 8.587783 28 C 6.793522 12.319771 9.329914 9.183300 9.101004 29 C 6.343185 11.380681 8.119106 8.448727 8.396614 30 C 5.032687 10.120476 6.916106 7.062327 7.026251 31 C 8.220539 13.632289 10.575218 10.610828 10.521392 32 H 8.342028 5.909594 5.522138 5.653993 6.213988 33 H 4.993402 6.081456 5.629908 2.760993 3.488117 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261892 7.710821 5.246466 5.127719 38 H 4.407866 10.957739 8.849332 7.190149 7.080110 39 H 6.765254 12.959641 10.502997 9.471282 9.352722 40 H 7.178132 11.737734 8.247098 9.078419 9.040558 41 H 4.989975 9.453975 5.975296 6.634029 6.632065 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815181 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128853 16 C 4.557277 3.911113 3.605964 5.629030 12.994165 17 C 5.283277 4.543075 4.602407 6.674794 13.790436 18 C 5.985099 4.769654 5.097301 6.923812 13.772643 19 C 5.951558 4.300279 4.654834 6.200164 12.989020 20 C 5.277386 3.568792 3.633574 5.087782 12.180596 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011753 6.828862 2.312322 7.791517 24 C 8.901532 8.063346 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318328 10.538918 9.469935 3.729640 4.841931 27 C 12.639323 11.763165 10.739342 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079393 2.596645 29 C 12.211033 10.943359 10.134170 4.231008 3.518594 30 C 10.840988 9.620486 8.781754 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029563 34 H 4.368194 4.261531 3.724578 5.829719 13.219665 35 H 6.821052 5.666040 6.106059 7.851107 14.450703 36 H 6.326919 4.811956 4.211762 2.560583 9.753043 37 H 9.204022 8.906649 7.672800 3.347844 7.725801 38 H 11.161098 10.596523 9.443278 4.087570 5.639786 39 H 13.431638 12.664896 11.593723 5.836735 3.497938 40 H 12.711423 11.289245 10.585795 4.867911 3.501520 41 H 10.255505 8.880297 8.146673 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991586 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050577 4.761580 3.854034 2.405741 18 C 5.343045 5.807798 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874001 5.537899 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639109 4.763542 5.902866 24 C 9.067852 7.623205 5.684940 4.818056 5.814724 25 C 10.432742 9.049770 7.005347 6.189095 7.091685 26 C 11.539684 10.017316 8.129495 7.329456 8.305318 27 C 12.807909 11.342027 9.366626 8.591025 9.503604 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120488 10.984755 8.704386 7.965585 8.641799 30 C 10.776038 9.613613 7.361236 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807307 3.849484 2.806214 2.180823 35 H 6.134111 6.767228 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551033 5.711267 6.867078 38 H 11.509131 9.850301 8.175005 7.377837 8.443728 39 H 13.671034 12.122805 10.246627 9.478429 10.434579 40 H 12.512634 11.526280 9.154946 8.456388 9.010532 41 H 10.079004 9.078194 6.728441 5.978269 6.574102 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540780 5.715955 6.141022 5.526013 4.324297 23 C 6.509102 7.707570 8.309210 7.852087 6.713300 24 C 6.610695 7.702136 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490772 7.467095 26 C 9.044074 10.082886 10.428285 9.813472 8.782212 27 C 10.272648 11.249266 11.504041 10.845090 9.869072 28 C 10.513965 11.390269 11.474952 10.722580 9.826281 29 C 9.569431 10.382294 10.353046 9.530201 8.674621 30 C 8.241180 9.110867 9.149736 8.345399 7.422198 31 C 11.876408 12.705139 12.728593 11.956567 11.112019 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359196 5.512487 6.416580 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086591 10.192729 10.675469 10.149234 9.077157 39 H 11.152517 12.153061 12.468171 11.851676 10.865031 40 H 9.983479 10.699614 10.530730 9.644226 8.878215 41 H 7.577305 8.379320 8.305194 7.428206 6.543021 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714323 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677298 5.292444 6.633101 7.236828 8.683987 34 H 3.900066 4.641354 6.316109 6.645579 8.018838 35 H 6.055596 7.136325 9.255102 8.987701 10.027560 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972309 6.209212 5.929246 4.636920 3.411843 41 H 4.494653 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920251 7.114526 43 H 2.762208 3.465097 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551587 13.803902 14.028653 13.026260 11.695781 33 H 9.538227 10.891135 11.453356 10.759519 9.389145 34 H 9.029694 10.313546 10.694856 9.862991 8.514581 35 H 11.277334 12.308047 12.226389 11.088004 9.938588 36 H 6.273537 7.347523 7.337418 6.239077 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324732 9.475668 9.584971 8.558934 7.270155 43 H 7.702350 8.952921 9.309844 8.492786 7.165689 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873942 4.171120 0.000000 34 H 12.084326 5.293167 3.905569 0.000000 35 H 13.437233 6.253932 7.399516 4.271843 0.000000 36 H 8.657387 6.852909 5.460121 4.524653 5.861398 37 H 6.615888 10.744237 7.243302 7.070902 10.186581 38 H 4.587020 12.549814 9.268201 8.943715 11.552468 39 H 2.679201 14.685629 11.606392 11.125633 13.273514 40 H 2.681504 13.369147 11.387847 10.377147 11.208275 41 H 4.603677 10.953873 8.965023 7.964033 9.080391 42 H 10.909970 4.599996 3.844975 4.543039 6.155045 43 H 10.686282 5.144260 2.780660 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559977 6.341974 4.964681 4.310061 0.000000 41 H 4.127666 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500689 10.409214 8.892930 43 H 3.312478 6.035287 7.669806 9.776346 9.020964 41 42 43 41 H 0.000000 42 H 6.530399 0.000000 43 H 6.653073 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595419136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.44D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3033 2942. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 -0.000000080 -0.000000182 2 9 -0.000000665 0.000000793 0.000000294 3 9 0.000000104 0.000000073 0.000000135 4 8 -0.000000483 0.000000068 -0.000000199 5 1 -0.000000424 0.000000231 -0.000000096 6 7 -0.000000808 0.000000022 -0.000000448 7 7 -0.000000438 -0.000000014 -0.000000306 8 7 -0.000000480 -0.000000068 -0.000000304 9 7 0.000000245 -0.000000155 0.000000036 10 7 0.000001270 -0.000000455 0.000000425 11 6 -0.000000676 0.000000103 -0.000000426 12 6 -0.000000682 -0.000000049 -0.000000486 13 6 -0.000000238 -0.000000135 -0.000000253 14 6 -0.000000219 0.000000038 -0.000000063 15 6 -0.000000241 0.000000319 0.000000096 16 6 -0.000000504 0.000000450 0.000000051 17 6 -0.000000514 0.000000496 0.000000213 18 6 -0.000000307 0.000000612 0.000000339 19 6 -0.000000010 0.000000506 0.000000434 20 6 -0.000000160 0.000000256 0.000000128 21 6 -0.000000041 -0.000000027 0.000000000 22 6 0.000000026 0.000000002 -0.000000075 23 6 0.000000022 -0.000000132 -0.000000121 24 6 0.000000224 -0.000000163 -0.000000013 25 6 0.000000458 -0.000000241 0.000000103 26 6 0.000000476 -0.000000301 0.000000022 27 6 0.000000687 -0.000000335 0.000000135 28 6 0.000000883 -0.000000345 0.000000245 29 6 0.000000861 -0.000000295 0.000000305 30 6 0.000000657 -0.000000229 0.000000235 31 6 0.000001122 -0.000000447 0.000000259 32 1 -0.000000721 0.000000107 -0.000000376 33 1 -0.000000736 -0.000000037 -0.000000526 34 1 -0.000000607 0.000000447 0.000000031 35 1 -0.000000344 0.000000770 0.000000474 36 1 0.000000141 -0.000000032 0.000000050 37 1 -0.000000022 -0.000000178 -0.000000184 38 1 0.000000326 -0.000000290 -0.000000068 39 1 0.000000695 -0.000000400 0.000000065 40 1 0.000001030 -0.000000306 0.000000394 41 1 0.000000649 -0.000000184 0.000000254 42 1 -0.000000095 -0.000000166 -0.000000208 43 1 -0.000000258 -0.000000234 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001270 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000019 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= 1.50D-11 DEPred=-2.15D-12 R=-6.97D+00 Trust test=-6.97D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00339 0.00413 0.00515 0.00840 Eigenvalues --- 0.01214 0.01467 0.01486 0.01620 0.01737 Eigenvalues --- 0.01759 0.01799 0.01953 0.02011 0.02016 Eigenvalues --- 0.02019 0.02061 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02140 0.02161 0.02169 0.02243 Eigenvalues --- 0.02284 0.02324 0.02402 0.02436 0.02453 Eigenvalues --- 0.02510 0.03776 0.04637 0.04804 0.05479 Eigenvalues --- 0.05762 0.06381 0.06451 0.07221 0.07601 Eigenvalues --- 0.07839 0.08160 0.09481 0.12422 0.12907 Eigenvalues --- 0.14883 0.15393 0.15788 0.15908 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16031 0.16110 Eigenvalues --- 0.16254 0.17309 0.19118 0.19808 0.22035 Eigenvalues --- 0.22639 0.22779 0.23065 0.23158 0.23771 Eigenvalues --- 0.24000 0.24130 0.24456 0.24559 0.24919 Eigenvalues --- 0.25079 0.25116 0.25410 0.25749 0.25931 Eigenvalues --- 0.26605 0.28099 0.31123 0.33061 0.33557 Eigenvalues --- 0.34430 0.34643 0.35028 0.35133 0.35291 Eigenvalues --- 0.35386 0.35409 0.35484 0.35573 0.35729 Eigenvalues --- 0.35914 0.35989 0.36257 0.36622 0.38838 Eigenvalues --- 0.39021 0.40004 0.40433 0.41321 0.41965 Eigenvalues --- 0.42438 0.42752 0.44160 0.44784 0.44976 Eigenvalues --- 0.45241 0.45879 0.46109 0.46130 0.48037 Eigenvalues --- 0.48250 0.49610 0.50524 0.50661 0.51030 Eigenvalues --- 0.52367 0.53116 0.53670 0.54807 0.55592 Eigenvalues --- 0.58700 0.64678 1.25674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.18577789D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.93474467D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 -0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 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2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 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-3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09285 0.00000 0.00000 0.00006 0.00006 -3.09278 D80 0.04887 0.00000 0.00000 0.00006 0.00006 0.04894 D81 0.05835 0.00000 0.00000 0.00007 0.00007 0.05842 D82 -3.08311 0.00000 0.00000 0.00007 0.00007 -3.08305 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.467680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177811 5.329229 7.730223 2 9 0 -0.352468 7.442808 1.382446 3 9 0 2.911035 10.177850 4.807656 4 8 0 2.682621 5.922035 5.015282 5 1 0 1.733409 5.730353 4.977668 6 7 0 5.247892 6.055600 1.650993 7 7 0 4.962071 8.134392 2.519947 8 7 0 4.760492 7.181949 3.475032 9 7 0 1.860818 7.715371 8.756004 10 7 0 -0.062194 9.163208 15.993531 11 6 0 5.250028 7.406118 1.452434 12 6 0 4.932703 5.954850 2.932711 13 6 0 4.388213 7.547642 4.827112 14 6 0 2.872751 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414404 3.177092 17 6 0 0.427003 8.132334 2.250370 18 6 0 0.410632 9.531595 2.233922 19 6 0 1.240644 10.206264 3.112164 20 6 0 2.017318 9.506976 3.996674 21 6 0 2.518048 7.838147 6.464916 22 6 0 2.178748 7.114526 7.595241 23 6 0 1.753533 5.487969 9.367563 24 6 0 1.629718 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077176 6.424796 12.166360 27 6 0 0.734999 6.895691 13.427246 28 6 0 0.578267 8.275884 13.638743 29 6 0 0.769154 9.174213 12.574577 30 6 0 1.110776 8.693117 11.318206 31 6 0 0.224922 8.765765 14.938113 32 1 0 5.475530 7.864038 0.499098 33 1 0 4.818613 5.044439 3.501857 34 1 0 1.149739 6.332860 3.137401 35 1 0 -0.289840 10.037297 1.571066 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607332 4.609554 9.979811 38 1 0 1.197293 5.356376 12.027561 39 1 0 0.589928 6.202773 14.248213 40 1 0 0.648605 10.239213 12.738133 41 1 0 1.258511 9.380716 10.494311 42 1 0 4.640095 8.596528 4.962894 43 1 0 4.957686 6.938574 5.532860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693712 4.232835 4.850169 7 N 6.539725 5.478733 3.689997 4.039444 4.716360 8 N 5.311257 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703395 4.770348 4.228998 4.269936 10 N 9.380793 14.714886 11.618666 11.771201 11.677240 11 C 7.291270 5.603052 4.940739 4.635511 5.253767 12 C 5.567490 5.705293 5.043440 3.066113 3.803647 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197376 3.861912 18 C 7.140877 2.381253 3.646062 5.091839 4.871070 19 C 6.781608 3.628584 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716669 4.206046 2.886540 2.994320 23 C 1.698850 8.486385 6.642857 4.471461 4.396627 24 C 2.575517 8.617275 6.099991 4.932266 4.896269 25 C 4.011059 9.847846 7.101515 6.395432 6.336179 26 C 4.700104 10.925797 8.461618 7.346302 7.251909 27 C 6.082071 12.106161 9.476552 8.689211 8.587794 28 C 6.793521 12.319785 9.329919 9.183300 9.101005 29 C 6.343184 11.380668 8.119114 8.448726 8.396606 30 C 5.032686 10.120459 6.916114 7.062326 7.026241 31 C 8.220537 13.632304 10.575223 10.610828 10.521394 32 H 8.342024 5.909593 5.522140 5.653992 6.213990 33 H 4.993397 6.081460 5.629909 2.760995 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135749 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261902 7.710821 5.246466 5.127721 38 H 4.407864 10.957802 8.849325 7.190148 7.080132 39 H 6.765253 12.959697 10.502994 9.471283 9.352739 40 H 7.178132 11.737703 8.247110 9.078418 9.040544 41 H 4.989974 9.453932 5.975308 6.634028 6.632046 42 H 4.939249 6.251109 2.348260 3.314719 4.082156 43 H 3.891798 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977231 6.048249 0.000000 10 N 15.606493 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128860 16 C 4.557279 3.911112 3.605964 5.629035 12.994174 17 C 5.283280 4.543073 4.602407 6.674800 13.790449 18 C 5.985101 4.769652 5.097300 6.923819 13.772659 19 C 5.951560 4.300278 4.654834 6.200169 12.989033 20 C 5.277388 3.568792 3.633574 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489888 8.011748 6.828856 2.312322 7.791515 24 C 8.901528 8.063342 7.018160 1.345298 6.878061 25 C 10.325224 9.372764 8.383128 2.446082 5.402306 26 C 11.318309 10.538900 9.469914 3.729639 4.841931 27 C 12.639307 11.763149 10.739324 4.874407 3.516101 28 C 13.055313 11.952630 11.044850 5.079394 2.596645 29 C 12.211042 10.943371 10.134180 4.231011 3.518594 30 C 10.840998 9.620499 8.781767 2.843137 4.843089 31 C 14.461078 13.306015 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029556 34 H 4.368197 4.261531 3.724578 5.829723 13.219672 35 H 6.821054 5.666039 6.106058 7.851115 14.450722 36 H 6.326920 4.811957 4.211763 2.560583 9.753047 37 H 9.204017 8.906645 7.672795 3.347844 7.725795 38 H 11.161067 10.596491 9.443243 4.087567 5.639787 39 H 13.431613 12.664872 11.593696 5.836734 3.497938 40 H 12.711441 11.289268 10.585816 4.867914 3.501520 41 H 10.255527 8.880324 8.146700 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536812 11.814137 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425539 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568173 2.581677 3.654543 23 C 8.863072 7.192525 5.639103 4.763541 5.902870 24 C 9.067849 7.623200 5.684934 4.818056 5.814728 25 C 10.432738 9.049764 7.005342 6.189095 7.091690 26 C 11.539667 10.017296 8.129472 7.329453 8.305330 27 C 12.807894 11.342009 9.366606 8.591023 9.503617 28 C 13.080060 11.788444 9.627609 8.875747 9.658154 29 C 12.120498 10.984763 8.704398 7.965589 8.641798 30 C 10.776049 9.613623 7.361250 6.589646 7.309067 31 C 14.455583 13.198262 11.002234 10.272741 11.014330 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134110 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685359 7.907562 6.551028 5.711266 6.867082 38 H 11.509101 9.850266 8.174966 7.377830 8.443745 39 H 13.671011 12.122778 10.246598 9.478425 10.434595 40 H 12.512655 11.526298 9.154970 8.456393 9.010526 41 H 10.079027 9.078218 6.728472 5.978275 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540784 5.715959 6.141026 5.526016 4.324299 23 C 6.509108 7.707579 8.309219 7.852093 6.713303 24 C 6.610702 7.702145 8.074546 7.452033 6.352286 25 C 7.919214 8.922289 9.174658 8.490781 7.467101 26 C 9.044099 10.082920 10.428318 9.813495 8.782225 27 C 10.272671 11.249298 11.504074 10.845113 9.869085 28 C 10.513974 11.390282 11.474967 10.722592 9.826288 29 C 9.569424 10.382285 10.353039 9.530199 8.674622 30 C 8.241171 9.110855 9.149725 8.345395 7.422198 31 C 11.876416 12.705152 12.728608 11.956579 11.112027 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370998 8.575979 9.255128 8.866916 7.742788 38 H 9.086628 10.192779 10.675517 10.149265 9.077172 39 H 11.152549 12.153105 12.468215 11.851706 10.865047 40 H 9.983461 10.699590 10.530708 9.644215 8.878212 41 H 7.577279 8.379285 8.305161 7.428186 6.543013 42 H 4.074023 5.032237 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068038 11.413889 33 H 4.677299 5.292442 6.633094 7.236822 8.683981 34 H 3.900066 4.641357 6.316116 6.645585 8.018845 35 H 6.055598 7.136329 9.255113 8.987712 10.027574 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232704 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465093 5.203440 5.370438 6.685017 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551571 13.803888 14.028651 13.026271 11.695792 33 H 9.538205 10.891115 11.453350 10.759526 9.389154 34 H 9.029718 10.313568 10.694863 9.862982 8.514570 35 H 11.277373 12.308086 12.226406 11.087995 9.938576 36 H 6.273534 7.347522 7.337420 6.239084 4.936971 37 H 2.890877 4.227552 5.280979 5.317093 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324706 9.475646 9.584968 8.558950 7.270173 43 H 7.702314 8.952890 9.309835 8.492801 7.165707 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873935 4.171120 0.000000 34 H 12.084333 5.293167 3.905573 0.000000 35 H 13.437251 6.253931 7.399519 4.271843 0.000000 36 H 8.657390 6.852910 5.460122 4.524652 5.861398 37 H 6.615883 10.744233 7.243296 7.070908 10.186591 38 H 4.587020 12.549786 9.268165 8.943753 11.552526 39 H 2.679201 14.685607 11.606363 11.125666 13.273568 40 H 2.681504 13.369167 11.387863 10.377127 11.208249 41 H 4.603677 10.953896 8.965045 7.964005 9.080352 42 H 10.909967 4.599997 3.844975 4.543039 6.155045 43 H 10.686274 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127679 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500646 10.409181 8.892960 43 H 3.312479 6.035278 7.669748 9.776302 9.020995 41 42 43 41 H 0.000000 42 H 6.530439 0.000000 43 H 6.653116 1.781722 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593974448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3362 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1780 1236. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000189 -0.000000073 -0.000000193 2 9 -0.000000673 0.000000789 0.000000283 3 9 0.000000026 0.000000041 0.000000087 4 8 -0.000000419 0.000000099 -0.000000213 5 1 -0.000000489 0.000000214 -0.000000107 6 7 -0.000000833 0.000000030 -0.000000496 7 7 -0.000000463 0.000000040 -0.000000284 8 7 -0.000000440 -0.000000056 -0.000000366 9 7 0.000000220 -0.000000109 0.000000065 10 7 0.000001287 -0.000000473 0.000000377 11 6 -0.000000664 0.000000026 -0.000000344 12 6 -0.000000683 -0.000000025 -0.000000471 13 6 -0.000000258 -0.000000099 -0.000000280 14 6 -0.000000240 0.000000035 -0.000000114 15 6 -0.000000283 0.000000287 0.000000052 16 6 -0.000000450 0.000000422 0.000000128 17 6 -0.000000484 0.000000616 0.000000250 18 6 -0.000000307 0.000000627 0.000000383 19 6 -0.000000119 0.000000417 0.000000318 20 6 -0.000000013 0.000000293 0.000000221 21 6 -0.000000019 0.000000030 -0.000000030 22 6 0.000000008 -0.000000093 -0.000000017 23 6 0.000000012 -0.000000139 -0.000000126 24 6 0.000000261 -0.000000173 0.000000011 25 6 0.000000457 -0.000000232 0.000000062 26 6 0.000000475 -0.000000286 0.000000018 27 6 0.000000680 -0.000000405 0.000000091 28 6 0.000000892 -0.000000353 0.000000229 29 6 0.000000892 -0.000000272 0.000000267 30 6 0.000000669 -0.000000245 0.000000207 31 6 0.000001077 -0.000000386 0.000000410 32 1 -0.000000724 0.000000103 -0.000000364 33 1 -0.000000731 -0.000000069 -0.000000529 34 1 -0.000000610 0.000000435 0.000000009 35 1 -0.000000310 0.000000767 0.000000492 36 1 0.000000132 -0.000000016 0.000000076 37 1 -0.000000022 -0.000000183 -0.000000190 38 1 0.000000304 -0.000000300 -0.000000066 39 1 0.000000685 -0.000000410 0.000000082 40 1 0.000001035 -0.000000278 0.000000407 41 1 0.000000661 -0.000000180 0.000000260 42 1 -0.000000102 -0.000000156 -0.000000211 43 1 -0.000000246 -0.000000258 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001287 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000013 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -3.32D-11 DEPred=-6.47D-12 R= 5.13D+00 Trust test= 5.13D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00337 0.00413 0.00507 0.00848 Eigenvalues --- 0.01218 0.01467 0.01485 0.01620 0.01737 Eigenvalues --- 0.01759 0.01799 0.01953 0.02013 0.02018 Eigenvalues --- 0.02019 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02243 Eigenvalues --- 0.02276 0.02323 0.02402 0.02436 0.02453 Eigenvalues --- 0.02510 0.03774 0.04636 0.04803 0.05478 Eigenvalues --- 0.05763 0.06386 0.06483 0.07223 0.07606 Eigenvalues --- 0.07836 0.08160 0.09485 0.12416 0.12894 Eigenvalues --- 0.14867 0.15428 0.15788 0.15908 0.15986 Eigenvalues --- 0.15994 0.16005 0.16007 0.16031 0.16109 Eigenvalues --- 0.16259 0.17298 0.19111 0.19846 0.22036 Eigenvalues --- 0.22651 0.22776 0.23066 0.23149 0.23772 Eigenvalues --- 0.23997 0.24131 0.24455 0.24553 0.24918 Eigenvalues --- 0.25081 0.25116 0.25414 0.25746 0.25921 Eigenvalues --- 0.26614 0.28104 0.31142 0.33060 0.33549 Eigenvalues --- 0.34430 0.34645 0.35029 0.35129 0.35291 Eigenvalues --- 0.35386 0.35409 0.35482 0.35573 0.35724 Eigenvalues --- 0.35914 0.35987 0.36261 0.36619 0.38861 Eigenvalues --- 0.39018 0.39999 0.40392 0.41326 0.41964 Eigenvalues --- 0.42413 0.42738 0.44166 0.44776 0.44976 Eigenvalues --- 0.45235 0.45877 0.46109 0.46127 0.48063 Eigenvalues --- 0.48236 0.49614 0.50511 0.50676 0.51021 Eigenvalues --- 0.52369 0.53107 0.53665 0.54804 0.55588 Eigenvalues --- 0.58715 0.64695 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.15515029D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.09233340D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 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2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00004 -0.00004 -3.09282 D80 0.04894 -0.00000 0.00000 -0.00004 -0.00004 0.04890 D81 0.05842 -0.00000 0.00000 -0.00004 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-3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.590839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177826 5.329229 7.730225 2 9 0 -0.352472 7.442788 1.382455 3 9 0 2.911024 10.177851 4.807654 4 8 0 2.682634 5.922035 5.015284 5 1 0 1.733423 5.730348 4.977671 6 7 0 5.247893 6.055611 1.650989 7 7 0 4.962066 8.134402 2.519943 8 7 0 4.760493 7.181958 3.475029 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163212 15.993527 11 6 0 5.250023 7.406129 1.452429 12 6 0 4.932709 5.954861 2.932708 13 6 0 4.388216 7.547651 4.827109 14 6 0 2.872756 7.325375 5.117549 15 6 0 1.983341 8.111511 4.084757 16 6 0 1.174383 7.414394 3.177097 17 6 0 0.426997 8.132319 2.250376 18 6 0 0.410618 9.531581 2.233927 19 6 0 1.240629 10.206254 3.112166 20 6 0 2.017309 9.506971 3.996675 21 6 0 2.518053 7.838147 6.464917 22 6 0 2.178756 7.114526 7.595242 23 6 0 1.753544 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077131 6.424794 12.166350 27 6 0 0.734952 6.895690 13.427234 28 6 0 0.578264 8.275886 13.638741 29 6 0 0.769196 9.174217 12.574585 30 6 0 1.110820 8.693120 11.318215 31 6 0 0.224917 8.765769 14.938110 32 1 0 5.475521 7.864049 0.499092 33 1 0 4.818624 5.044449 3.501855 34 1 0 1.149745 6.332850 3.137407 35 1 0 -0.289859 10.037277 1.571073 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607348 4.609552 9.979813 38 1 0 1.197210 5.356370 12.027543 39 1 0 0.589844 6.202770 14.248193 40 1 0 0.648681 10.239220 12.738148 41 1 0 1.258589 9.380721 10.494328 42 1 0 4.640093 8.596538 4.962890 43 1 0 4.957694 6.938587 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495441 4.603904 0.969103 0.000000 6 N 6.849092 5.775852 5.693712 4.232834 4.850167 7 N 6.539728 5.478734 3.689997 4.039444 4.716359 8 N 5.311260 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269936 10 N 9.380794 14.714876 11.618663 11.771201 11.677239 11 C 7.291272 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705292 5.043439 3.066111 3.803645 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527964 17 C 6.399333 1.355107 4.110263 4.197376 3.861910 18 C 7.140874 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994320 23 C 1.698850 8.486378 6.642857 4.471462 4.396626 24 C 2.575517 8.617268 6.099991 4.932266 4.896268 25 C 4.011059 9.847837 7.101514 6.395432 6.336178 26 C 4.700105 10.925771 8.461620 7.346302 7.251901 27 C 6.082072 12.106136 9.476552 8.689211 8.587787 28 C 6.793522 12.319776 9.329916 9.183300 9.101004 29 C 6.343185 11.380676 8.119109 8.448726 8.396611 30 C 5.032686 10.120469 6.916109 7.062326 7.026247 31 C 8.220538 13.632294 10.575220 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213988 33 H 4.993399 6.081458 5.629908 2.760993 3.488117 34 H 4.812296 2.562904 4.547072 2.458646 2.022440 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261895 7.710821 5.246466 5.127719 38 H 4.407865 10.957762 8.849329 7.190148 7.080118 39 H 6.765254 12.959662 10.502996 9.471283 9.352728 40 H 7.178132 11.737722 8.247103 9.078418 9.040553 41 H 4.989974 9.453959 5.975301 6.634029 6.632058 42 H 4.939253 6.251109 2.348260 3.314719 4.082156 43 H 3.891803 6.758544 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413962 15 C 4.561497 3.364814 2.991390 4.689616 12.128856 16 C 4.557278 3.911113 3.605964 5.629032 12.994168 17 C 5.283278 4.543074 4.602407 6.674796 13.790441 18 C 5.985100 4.769653 5.097301 6.923815 13.772649 19 C 5.951559 4.300278 4.654834 6.200166 12.989025 20 C 5.277387 3.568792 3.633574 5.087784 12.180599 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828860 2.312322 7.791516 24 C 8.901530 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372767 8.383131 2.446082 5.402306 26 C 11.318320 10.538911 9.469927 3.729639 4.841931 27 C 12.639317 11.763159 10.739336 4.874407 3.516101 28 C 13.055315 11.952632 11.044852 5.079394 2.596645 29 C 12.211036 10.943364 10.134174 4.231009 3.518594 30 C 10.840991 9.620491 8.781759 2.843135 4.843089 31 C 14.461080 13.306017 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368195 4.261531 3.724578 5.829720 13.219667 35 H 6.821053 5.666040 6.106059 7.851110 14.450710 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204020 8.906648 7.672798 3.347844 7.725799 38 H 11.161086 10.596511 9.443265 4.087569 5.639787 39 H 13.431628 12.664888 11.593713 5.836735 3.497938 40 H 12.711429 11.289254 10.585803 4.867912 3.501520 41 H 10.255513 8.880308 8.146683 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536816 11.814141 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039180 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343045 5.807799 5.146052 4.386883 2.813472 19 C 5.164366 5.633649 4.462791 3.871029 2.426005 20 C 4.619218 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639107 4.763542 5.902867 24 C 9.067851 7.623202 5.684938 4.818056 5.814725 25 C 10.432741 9.049767 7.005346 6.189095 7.091687 26 C 11.539677 10.017308 8.129486 7.329455 8.305322 27 C 12.807903 11.342020 9.366619 8.591024 9.503609 28 C 13.080062 11.788447 9.627612 8.875746 9.658150 29 C 12.120492 10.984758 8.704390 7.965587 8.641799 30 C 10.776042 9.613617 7.361242 6.589643 7.309068 31 C 14.455584 13.198264 11.002236 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217283 34 H 4.561070 3.807308 3.849484 2.806214 2.180823 35 H 6.134111 6.767229 6.219678 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686321 37 H 9.685361 7.907565 6.551031 5.711266 6.867079 38 H 11.509120 9.850287 8.174990 7.377834 8.443734 39 H 13.671025 12.122794 10.246617 9.478427 10.434585 40 H 12.512642 11.526287 9.154955 8.456390 9.010530 41 H 10.079013 9.078203 6.728453 5.978271 6.574098 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509104 7.707573 8.309214 7.852089 6.713301 24 C 6.610698 7.702139 8.074540 7.452029 6.352283 25 C 7.919209 8.922282 9.174650 8.490775 7.467098 26 C 9.044083 10.082899 10.428297 9.813481 8.782217 27 C 10.272657 11.249277 11.504053 10.845099 9.869077 28 C 10.513968 11.390274 11.474957 10.722584 9.826284 29 C 9.569428 10.382290 10.353043 9.530200 8.674621 30 C 8.241176 9.110862 9.149732 8.345397 7.422198 31 C 11.876410 12.705143 12.728598 11.956571 11.112022 32 H 5.086618 5.350379 5.607455 5.499854 5.185702 33 H 4.359197 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882124 4.880104 3.925417 2.708519 37 H 7.370994 8.575973 9.255122 8.866912 7.742785 38 H 9.086604 10.192747 10.675487 10.149246 9.077163 39 H 11.152528 12.153077 12.468187 11.851687 10.865037 40 H 9.983472 10.699604 10.530721 9.644222 8.878214 41 H 7.577295 8.379307 8.305181 7.428198 6.543018 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569833 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907001 10.068040 11.413891 33 H 4.677298 5.292442 6.633098 7.236825 8.683984 34 H 3.900066 4.641355 6.316111 6.645581 8.018841 35 H 6.055597 7.136326 9.255106 8.987705 10.027565 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115270 5.920249 7.114524 43 H 2.762208 3.465096 5.203447 5.370444 6.685023 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551581 13.803897 14.028653 13.026265 11.695785 33 H 9.538218 10.891126 11.453353 10.759521 9.389148 34 H 9.029703 10.313554 10.694858 9.862987 8.514576 35 H 11.277349 12.308061 12.226395 11.088000 9.938584 36 H 6.273536 7.347523 7.337419 6.239080 4.936967 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324723 9.475660 9.584971 8.558941 7.270162 43 H 7.702337 8.952910 9.309841 8.492791 7.165696 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293167 3.905570 0.000000 35 H 13.437239 6.253932 7.399517 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615886 10.744235 7.243299 7.070904 10.186585 38 H 4.587020 12.549803 9.268187 8.943729 11.552490 39 H 2.679201 14.685621 11.606381 11.125645 13.273534 40 H 2.681504 13.369155 11.387852 10.377139 11.208265 41 H 4.603677 10.953882 8.965031 7.964022 9.080376 42 H 10.909969 4.599996 3.844975 4.543039 6.155045 43 H 10.686279 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630166 2.217915 0.000000 39 H 8.348694 4.668267 2.452870 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127671 4.811487 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500673 10.409203 8.892942 43 H 3.312478 6.035283 7.669784 9.776330 9.020975 41 42 43 41 H 0.000000 42 H 6.530415 0.000000 43 H 6.653089 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594997658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000036 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 947 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2187 1853. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000201 -0.000000086 -0.000000175 2 9 -0.000000666 0.000000794 0.000000297 3 9 0.000000150 0.000000114 0.000000173 4 8 -0.000000465 0.000000088 -0.000000189 5 1 -0.000000446 0.000000220 -0.000000098 6 7 -0.000000806 0.000000048 -0.000000484 7 7 -0.000000437 -0.000000037 -0.000000304 8 7 -0.000000478 -0.000000043 -0.000000291 9 7 0.000000245 -0.000000127 0.000000038 10 7 0.000001278 -0.000000466 0.000000397 11 6 -0.000000675 0.000000082 -0.000000421 12 6 -0.000000682 -0.000000031 -0.000000480 13 6 -0.000000254 -0.000000145 -0.000000261 14 6 -0.000000224 0.000000079 -0.000000127 15 6 -0.000000259 0.000000225 0.000000086 16 6 -0.000000474 0.000000467 0.000000085 17 6 -0.000000483 0.000000617 0.000000232 18 6 -0.000000284 0.000000620 0.000000378 19 6 -0.000000115 0.000000422 0.000000315 20 6 -0.000000190 0.000000236 0.000000121 21 6 -0.000000026 -0.000000037 -0.000000027 22 6 0.000000018 -0.000000019 -0.000000046 23 6 0.000000020 -0.000000146 -0.000000121 24 6 0.000000214 -0.000000173 -0.000000006 25 6 0.000000462 -0.000000237 0.000000105 26 6 0.000000477 -0.000000297 0.000000007 27 6 0.000000688 -0.000000365 0.000000130 28 6 0.000000887 -0.000000364 0.000000240 29 6 0.000000866 -0.000000270 0.000000284 30 6 0.000000669 -0.000000244 0.000000208 31 6 0.000001099 -0.000000413 0.000000341 32 1 -0.000000722 0.000000104 -0.000000371 33 1 -0.000000737 -0.000000055 -0.000000516 34 1 -0.000000609 0.000000455 0.000000027 35 1 -0.000000312 0.000000748 0.000000504 36 1 0.000000138 -0.000000011 0.000000059 37 1 -0.000000020 -0.000000182 -0.000000182 38 1 0.000000323 -0.000000295 -0.000000069 39 1 0.000000691 -0.000000401 0.000000071 40 1 0.000001029 -0.000000291 0.000000402 41 1 0.000000651 -0.000000181 0.000000256 42 1 -0.000000092 -0.000000161 -0.000000206 43 1 -0.000000250 -0.000000241 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000399 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 0.000000012 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 2.46D-11 DEPred=-2.59D-12 R=-9.48D+00 Trust test=-9.48D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00336 0.00414 0.00515 0.00842 Eigenvalues --- 0.01216 0.01467 0.01486 0.01620 0.01737 Eigenvalues --- 0.01759 0.01799 0.01953 0.02012 0.02017 Eigenvalues --- 0.02019 0.02062 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02140 0.02161 0.02169 0.02243 Eigenvalues --- 0.02284 0.02325 0.02402 0.02435 0.02453 Eigenvalues --- 0.02511 0.03778 0.04637 0.04803 0.05479 Eigenvalues --- 0.05761 0.06383 0.06460 0.07221 0.07603 Eigenvalues --- 0.07841 0.08160 0.09482 0.12420 0.12903 Eigenvalues --- 0.14883 0.15406 0.15788 0.15907 0.15986 Eigenvalues --- 0.15994 0.16005 0.16007 0.16031 0.16110 Eigenvalues --- 0.16256 0.17308 0.19123 0.19817 0.22035 Eigenvalues --- 0.22644 0.22776 0.23064 0.23151 0.23772 Eigenvalues --- 0.24000 0.24131 0.24460 0.24557 0.24919 Eigenvalues --- 0.25079 0.25117 0.25414 0.25749 0.25932 Eigenvalues --- 0.26610 0.28100 0.31132 0.33062 0.33559 Eigenvalues --- 0.34429 0.34643 0.35029 0.35130 0.35291 Eigenvalues --- 0.35386 0.35410 0.35483 0.35573 0.35727 Eigenvalues --- 0.35915 0.35988 0.36252 0.36618 0.38844 Eigenvalues --- 0.39019 0.40005 0.40389 0.41329 0.41964 Eigenvalues --- 0.42418 0.42738 0.44164 0.44790 0.44975 Eigenvalues --- 0.45226 0.45875 0.46109 0.46123 0.48040 Eigenvalues --- 0.48254 0.49621 0.50520 0.50671 0.51024 Eigenvalues --- 0.52367 0.53110 0.53670 0.54806 0.55584 Eigenvalues --- 0.58707 0.64686 1.25663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.21612134D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.05678708D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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-3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04890 0.00000 0.00000 0.00004 0.00004 0.04894 D81 0.05838 0.00000 0.00000 0.00004 0.00004 0.05842 D82 -3.08309 0.00000 0.00000 0.00004 0.00004 -3.08305 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.516607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177812 5.329229 7.730223 2 9 0 -0.352467 7.442808 1.382446 3 9 0 2.911035 10.177850 4.807656 4 8 0 2.682621 5.922035 5.015281 5 1 0 1.733409 5.730353 4.977668 6 7 0 5.247892 6.055600 1.650993 7 7 0 4.962071 8.134392 2.519947 8 7 0 4.760492 7.181949 3.475032 9 7 0 1.860818 7.715371 8.756004 10 7 0 -0.062194 9.163208 15.993531 11 6 0 5.250028 7.406118 1.452434 12 6 0 4.932704 5.954851 2.932711 13 6 0 4.388213 7.547642 4.827112 14 6 0 2.872751 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174383 7.414404 3.177092 17 6 0 0.427003 8.132334 2.250370 18 6 0 0.410632 9.531595 2.233922 19 6 0 1.240644 10.206264 3.112164 20 6 0 2.017318 9.506976 3.996674 21 6 0 2.518048 7.838147 6.464916 22 6 0 2.178748 7.114526 7.595241 23 6 0 1.753533 5.487969 9.367563 24 6 0 1.629718 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077175 6.424796 12.166360 27 6 0 0.734998 6.895691 13.427246 28 6 0 0.578267 8.275884 13.638743 29 6 0 0.769154 9.174213 12.574577 30 6 0 1.110777 8.693117 11.318206 31 6 0 0.224922 8.765765 14.938113 32 1 0 5.475530 7.864038 0.499098 33 1 0 4.818614 5.044439 3.501858 34 1 0 1.149739 6.332860 3.137401 35 1 0 -0.289841 10.037296 1.571066 36 1 0 2.519135 8.914713 6.591568 37 1 0 1.607332 4.609553 9.979811 38 1 0 1.197292 5.356376 12.027560 39 1 0 0.589927 6.202773 14.248212 40 1 0 0.648606 10.239213 12.738133 41 1 0 1.258512 9.380716 10.494311 42 1 0 4.640095 8.596528 4.962894 43 1 0 4.957686 6.938574 5.532860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152888 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775854 5.693713 4.232835 4.850169 7 N 6.539725 5.478733 3.689997 4.039444 4.716360 8 N 5.311257 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703395 4.770348 4.228998 4.269936 10 N 9.380793 14.714886 11.618666 11.771201 11.677240 11 C 7.291270 5.603052 4.940739 4.635511 5.253767 12 C 5.567490 5.705293 5.043440 3.066112 3.803647 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399337 1.355107 4.110263 4.197376 3.861912 18 C 7.140877 2.381253 3.646062 5.091839 4.871070 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716669 4.206047 2.886540 2.994320 23 C 1.698850 8.486385 6.642857 4.471462 4.396627 24 C 2.575517 8.617275 6.099991 4.932266 4.896269 25 C 4.011059 9.847846 7.101515 6.395432 6.336179 26 C 4.700104 10.925797 8.461618 7.346302 7.251909 27 C 6.082071 12.106161 9.476552 8.689211 8.587794 28 C 6.793521 12.319785 9.329919 9.183300 9.101005 29 C 6.343184 11.380668 8.119114 8.448726 8.396606 30 C 5.032686 10.120459 6.916114 7.062326 7.026241 31 C 8.220538 13.632304 10.575223 10.610828 10.521394 32 H 8.342024 5.909593 5.522140 5.653992 6.213989 33 H 4.993397 6.081460 5.629909 2.760994 3.488120 34 H 4.812299 2.562904 4.547071 2.458646 2.022441 35 H 8.135749 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261902 7.710821 5.246466 5.127721 38 H 4.407864 10.957802 8.849325 7.190148 7.080132 39 H 6.765253 12.959697 10.502994 9.471283 9.352739 40 H 7.178132 11.737703 8.247110 9.078418 9.040544 41 H 4.989974 9.453932 5.975308 6.634028 6.632046 42 H 4.939250 6.251109 2.348261 3.314719 4.082156 43 H 3.891798 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977231 6.048249 0.000000 10 N 15.606494 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346692 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128860 16 C 4.557279 3.911112 3.605964 5.629035 12.994174 17 C 5.283280 4.543073 4.602407 6.674800 13.790449 18 C 5.985101 4.769653 5.097301 6.923819 13.772659 19 C 5.951560 4.300278 4.654834 6.200169 12.989033 20 C 5.277388 3.568793 3.633575 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489888 8.011748 6.828856 2.312322 7.791515 24 C 8.901528 8.063342 7.018160 1.345298 6.878061 25 C 10.325224 9.372764 8.383128 2.446082 5.402306 26 C 11.318309 10.538900 9.469914 3.729639 4.841931 27 C 12.639307 11.763149 10.739324 4.874407 3.516101 28 C 13.055313 11.952630 11.044850 5.079394 2.596645 29 C 12.211041 10.943371 10.134180 4.231010 3.518594 30 C 10.840997 9.620499 8.781766 2.843137 4.843089 31 C 14.461078 13.306016 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029556 34 H 4.368196 4.261530 3.724578 5.829723 13.219672 35 H 6.821054 5.666039 6.106059 7.851115 14.450722 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204017 8.906645 7.672794 3.347844 7.725796 38 H 11.161067 10.596492 9.443243 4.087567 5.639787 39 H 13.431613 12.664873 11.593697 5.836734 3.497938 40 H 12.711441 11.289268 10.585816 4.867914 3.501520 41 H 10.255527 8.880324 8.146700 2.481503 5.659770 42 H 4.218343 2.507036 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536812 11.814137 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254167 3.831076 2.579234 1.573445 0.000000 16 C 4.425538 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568173 2.581677 3.654543 23 C 8.863071 7.192525 5.639103 4.763541 5.902870 24 C 9.067849 7.623200 5.684935 4.818056 5.814728 25 C 10.432738 9.049764 7.005342 6.189095 7.091690 26 C 11.539667 10.017296 8.129472 7.329453 8.305330 27 C 12.807894 11.342009 9.366606 8.591023 9.503617 28 C 13.080060 11.788444 9.627609 8.875747 9.658154 29 C 12.120498 10.984763 8.704398 7.965589 8.641798 30 C 10.776049 9.613623 7.361250 6.589646 7.309067 31 C 14.455583 13.198262 11.002234 10.272741 11.014330 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767231 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907562 6.551028 5.711266 6.867082 38 H 11.509101 9.850266 8.174966 7.377830 8.443745 39 H 13.671011 12.122778 10.246598 9.478425 10.434595 40 H 12.512655 11.526298 9.154969 8.456393 9.010526 41 H 10.079027 9.078217 6.728472 5.978275 6.574090 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713959 5.020984 4.298916 3.021248 22 C 4.540784 5.715959 6.141026 5.526016 4.324299 23 C 6.509109 7.707579 8.309220 7.852093 6.713303 24 C 6.610702 7.702145 8.074546 7.452033 6.352286 25 C 7.919214 8.922289 9.174658 8.490781 7.467101 26 C 9.044098 10.082919 10.428318 9.813495 8.782225 27 C 10.272671 11.249298 11.504073 10.845113 9.869085 28 C 10.513974 11.390282 11.474966 10.722592 9.826288 29 C 9.569424 10.382285 10.353039 9.530199 8.674622 30 C 8.241171 9.110855 9.149725 8.345395 7.422198 31 C 11.876417 12.705152 12.728608 11.956579 11.112028 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370998 8.575979 9.255128 8.866916 7.742788 38 H 9.086627 10.192779 10.675516 10.149265 9.077172 39 H 11.152549 12.153105 12.468215 11.851706 10.865047 40 H 9.983461 10.699590 10.530708 9.644215 8.878212 41 H 7.577279 8.379286 8.305161 7.428186 6.543013 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569835 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068038 11.413889 33 H 4.677298 5.292442 6.633094 7.236822 8.683980 34 H 3.900066 4.641357 6.316116 6.645585 8.018845 35 H 6.055598 7.136329 9.255113 8.987712 10.027574 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232704 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972315 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920245 7.114520 43 H 2.762207 3.465093 5.203440 5.370438 6.685017 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551571 13.803888 14.028652 13.026271 11.695792 33 H 9.538205 10.891114 11.453349 10.759526 9.389154 34 H 9.029718 10.313568 10.694863 9.862983 8.514570 35 H 11.277373 12.308086 12.226406 11.087995 9.938576 36 H 6.273534 7.347522 7.337420 6.239084 4.936971 37 H 2.890877 4.227552 5.280979 5.317093 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324707 9.475646 9.584968 8.558950 7.270173 43 H 7.702314 8.952890 9.309835 8.492800 7.165707 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873935 4.171120 0.000000 34 H 12.084333 5.293167 3.905573 0.000000 35 H 13.437251 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861397 37 H 6.615884 10.744233 7.243296 7.070909 10.186592 38 H 4.587020 12.549786 9.268165 8.943753 11.552526 39 H 2.679201 14.685607 11.606363 11.125666 13.273568 40 H 2.681504 13.369167 11.387863 10.377128 11.208249 41 H 4.603677 10.953896 8.965045 7.964005 9.080352 42 H 10.909967 4.599997 3.844975 4.543039 6.155045 43 H 10.686274 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630161 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559988 6.341968 4.964682 4.310061 0.000000 41 H 4.127679 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500646 10.409182 8.892960 43 H 3.312479 6.035278 7.669748 9.776302 9.020994 41 42 43 41 H 0.000000 42 H 6.530439 0.000000 43 H 6.653115 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593792010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1709 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3443. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3343 1790. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000190 -0.000000059 -0.000000198 2 9 -0.000000678 0.000000779 0.000000278 3 9 0.000000082 0.000000084 0.000000135 4 8 -0.000000432 0.000000107 -0.000000210 5 1 -0.000000479 0.000000211 -0.000000107 6 7 -0.000000828 0.000000039 -0.000000503 7 7 -0.000000464 0.000000019 -0.000000263 8 7 -0.000000444 -0.000000037 -0.000000377 9 7 0.000000228 -0.000000100 0.000000040 10 7 0.000001282 -0.000000469 0.000000387 11 6 -0.000000665 0.000000023 -0.000000353 12 6 -0.000000686 -0.000000024 -0.000000453 13 6 -0.000000256 -0.000000106 -0.000000288 14 6 -0.000000240 0.000000047 -0.000000111 15 6 -0.000000276 0.000000240 0.000000058 16 6 -0.000000453 0.000000428 0.000000120 17 6 -0.000000471 0.000000639 0.000000267 18 6 -0.000000309 0.000000617 0.000000374 19 6 -0.000000139 0.000000441 0.000000296 20 6 -0.000000063 0.000000248 0.000000189 21 6 -0.000000023 0.000000019 -0.000000020 22 6 0.000000012 -0.000000093 -0.000000027 23 6 0.000000018 -0.000000157 -0.000000130 24 6 0.000000263 -0.000000169 -0.000000000 25 6 0.000000451 -0.000000229 0.000000076 26 6 0.000000465 -0.000000295 0.000000046 27 6 0.000000670 -0.000000359 0.000000105 28 6 0.000000885 -0.000000354 0.000000251 29 6 0.000000889 -0.000000295 0.000000305 30 6 0.000000668 -0.000000224 0.000000216 31 6 0.000001102 -0.000000416 0.000000328 32 1 -0.000000725 0.000000106 -0.000000366 33 1 -0.000000731 -0.000000070 -0.000000530 34 1 -0.000000609 0.000000444 0.000000012 35 1 -0.000000306 0.000000762 0.000000499 36 1 0.000000133 -0.000000022 0.000000076 37 1 -0.000000026 -0.000000185 -0.000000183 38 1 0.000000306 -0.000000303 -0.000000072 39 1 0.000000684 -0.000000406 0.000000069 40 1 0.000001039 -0.000000286 0.000000401 41 1 0.000000664 -0.000000180 0.000000257 42 1 -0.000000103 -0.000000162 -0.000000210 43 1 -0.000000247 -0.000000254 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000399 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 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -3.18D-11 DEPred=-2.52D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00340 0.00414 0.00505 0.00848 Eigenvalues --- 0.01218 0.01467 0.01485 0.01620 0.01737 Eigenvalues --- 0.01759 0.01800 0.01953 0.02013 0.02018 Eigenvalues --- 0.02019 0.02064 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02243 Eigenvalues --- 0.02274 0.02323 0.02402 0.02436 0.02453 Eigenvalues --- 0.02510 0.03775 0.04637 0.04803 0.05478 Eigenvalues --- 0.05763 0.06388 0.06484 0.07225 0.07608 Eigenvalues --- 0.07842 0.08160 0.09485 0.12420 0.12894 Eigenvalues --- 0.14850 0.15430 0.15788 0.15907 0.15986 Eigenvalues --- 0.15994 0.16005 0.16007 0.16031 0.16110 Eigenvalues --- 0.16259 0.17294 0.19117 0.19853 0.22036 Eigenvalues --- 0.22652 0.22775 0.23063 0.23139 0.23772 Eigenvalues --- 0.23996 0.24132 0.24455 0.24553 0.24918 Eigenvalues --- 0.25081 0.25118 0.25414 0.25745 0.25918 Eigenvalues --- 0.26616 0.28104 0.31142 0.33062 0.33554 Eigenvalues --- 0.34430 0.34647 0.35029 0.35133 0.35292 Eigenvalues --- 0.35386 0.35410 0.35482 0.35573 0.35727 Eigenvalues --- 0.35915 0.35986 0.36257 0.36623 0.38865 Eigenvalues --- 0.39020 0.40004 0.40379 0.41329 0.41964 Eigenvalues --- 0.42410 0.42691 0.44168 0.44779 0.44976 Eigenvalues --- 0.45221 0.45875 0.46109 0.46122 0.48060 Eigenvalues --- 0.48252 0.49628 0.50515 0.50667 0.51029 Eigenvalues --- 0.52370 0.53110 0.53657 0.54805 0.55577 Eigenvalues --- 0.58716 0.64694 1.25657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.35713024D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.02400305D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 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1.00990 D45 0.12300 -0.00000 0.00000 -0.00000 -0.00000 0.12300 D46 -3.01583 -0.00000 0.00000 -0.00000 -0.00000 -3.01584 D47 -1.91342 -0.00000 0.00000 -0.00000 -0.00000 -1.91342 D48 1.23093 -0.00000 0.00000 -0.00000 -0.00000 1.23093 D49 2.26341 -0.00000 0.00000 -0.00000 -0.00000 2.26341 D50 -0.87542 -0.00000 0.00000 -0.00000 -0.00000 -0.87543 D51 -3.11039 -0.00000 0.00000 -0.00000 -0.00000 -3.11039 D52 -0.02581 -0.00000 0.00000 -0.00000 -0.00000 -0.02581 D53 -0.01978 -0.00000 0.00000 -0.00000 -0.00000 -0.01978 D54 3.06479 -0.00000 0.00000 -0.00000 -0.00000 3.06479 D55 0.05325 -0.00000 0.00000 0.00000 0.00000 0.05325 D56 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D57 -3.03652 -0.00000 0.00000 -0.00000 -0.00000 -3.03652 D58 0.06268 0.00000 0.00000 0.00000 0.00000 0.06269 D59 -3.13861 -0.00000 0.00000 -0.00000 -0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 -0.00000 -0.00000 -0.05093 D61 0.05791 -0.00000 0.00000 0.00000 0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 0.00000 0.00000 -3.13760 D63 -3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00006 -0.00006 -3.09284 D80 0.04894 -0.00000 0.00000 -0.00006 -0.00006 0.04888 D81 0.05842 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-0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.420835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177832 5.329229 7.730227 2 9 0 -0.352474 7.442778 1.382458 3 9 0 2.911018 10.177851 4.807653 4 8 0 2.682639 5.922034 5.015285 5 1 0 1.733428 5.730345 4.977672 6 7 0 5.247894 6.055616 1.650987 7 7 0 4.962064 8.134407 2.519941 8 7 0 4.760494 7.181963 3.475027 9 7 0 1.860824 7.715370 8.756005 10 7 0 -0.062203 9.163214 15.993526 11 6 0 5.250022 7.406134 1.452427 12 6 0 4.932711 5.954866 2.932706 13 6 0 4.388217 7.547655 4.827108 14 6 0 2.872758 7.325375 5.117550 15 6 0 1.983340 8.111508 4.084757 16 6 0 1.174384 7.414389 3.177098 17 6 0 0.426994 8.132312 2.250379 18 6 0 0.410612 9.531573 2.233929 19 6 0 1.240621 10.206249 3.112167 20 6 0 2.017304 9.506969 3.996675 21 6 0 2.518055 7.838147 6.464917 22 6 0 2.178759 7.114525 7.595243 23 6 0 1.753548 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077109 6.424792 12.166345 27 6 0 0.734930 6.895689 13.427229 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769217 9.174219 12.574589 30 6 0 1.110841 8.693121 11.318219 31 6 0 0.224915 8.765770 14.938109 32 1 0 5.475518 7.864055 0.499090 33 1 0 4.818629 5.044454 3.501853 34 1 0 1.149748 6.332845 3.137409 35 1 0 -0.289867 10.037268 1.571075 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607355 4.609551 9.979815 38 1 0 1.197171 5.356368 12.027534 39 1 0 0.589805 6.202768 14.248184 40 1 0 0.648718 10.239223 12.738156 41 1 0 1.258627 9.380724 10.494336 42 1 0 4.640091 8.596543 4.962888 43 1 0 4.957697 6.938592 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849093 5.775850 5.693711 4.232834 4.850166 7 N 6.539729 5.478735 3.689997 4.039445 4.716359 8 N 5.311261 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714873 11.618661 11.771201 11.677239 11 C 7.291273 5.603052 4.940738 4.635511 5.253765 12 C 5.567494 5.705290 5.043439 3.066111 3.803644 13 C 4.270283 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936276 2.869516 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807291 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861910 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486375 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932266 4.896267 25 C 4.011060 9.847834 7.101514 6.395432 6.336177 26 C 4.700106 10.925760 8.461620 7.346302 7.251898 27 C 6.082072 12.106126 9.476552 8.689211 8.587784 28 C 6.793522 12.319773 9.329915 9.183300 9.101004 29 C 6.343185 11.380681 8.119107 8.448726 8.396614 30 C 5.032686 10.120475 6.916107 7.062326 7.026250 31 C 8.220539 13.632291 10.575219 10.610828 10.521393 32 H 8.342027 5.909593 5.522139 5.653992 6.213988 33 H 4.993401 6.081455 5.629908 2.760992 3.488116 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261893 7.710821 5.246466 5.127719 38 H 4.407866 10.957744 8.849331 7.190148 7.080112 39 H 6.765254 12.959646 10.502997 9.471282 9.352724 40 H 7.178132 11.737733 8.247099 9.078419 9.040557 41 H 4.989975 9.453973 5.975297 6.634029 6.632064 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891805 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128854 16 C 4.557276 3.911113 3.605963 5.629031 12.994166 17 C 5.283276 4.543075 4.602407 6.674795 13.790438 18 C 5.985098 4.769654 5.097300 6.923813 13.772645 19 C 5.951558 4.300279 4.654834 6.200165 12.989021 20 C 5.277386 3.568793 3.633574 5.087783 12.180597 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489892 8.011752 6.828861 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372767 8.383132 2.446081 5.402306 26 C 11.318326 10.538916 9.469933 3.729640 4.841931 27 C 12.639322 11.763163 10.739341 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079393 2.596645 29 C 12.211033 10.943360 10.134170 4.231009 3.518594 30 C 10.840988 9.620487 8.781755 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029561 34 H 4.368193 4.261531 3.724577 5.829720 13.219666 35 H 6.821051 5.666040 6.106059 7.851109 14.450706 36 H 6.326919 4.811957 4.211762 2.560583 9.753043 37 H 9.204021 8.906649 7.672799 3.347844 7.725800 38 H 11.161095 10.596521 9.443275 4.087570 5.639787 39 H 13.431635 12.664895 11.593721 5.836735 3.497938 40 H 12.711424 11.289247 10.585796 4.867911 3.501520 41 H 10.255506 8.880300 8.146675 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039178 3.615110 2.580262 1.401510 17 C 4.942231 5.050577 4.761580 3.854034 2.405741 18 C 5.343045 5.807798 5.146053 4.386883 2.813472 19 C 5.164366 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192530 5.639108 4.763542 5.902866 24 C 9.067852 7.623204 5.684940 4.818056 5.814724 25 C 10.432741 9.049769 7.005347 6.189095 7.091685 26 C 11.539682 10.017314 8.129493 7.329456 8.305319 27 C 12.807908 11.342025 9.366624 8.591025 9.503606 28 C 13.080062 11.788448 9.627613 8.875746 9.658149 29 C 12.120488 10.984755 8.704387 7.965586 8.641799 30 C 10.776039 9.613614 7.361237 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217282 34 H 4.561070 3.807306 3.849484 2.806214 2.180823 35 H 6.134110 6.767228 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911295 2.196310 2.686321 37 H 9.685362 7.907566 6.551033 5.711266 6.867078 38 H 11.509128 9.850297 8.175002 7.377836 8.443729 39 H 13.671032 12.122802 10.246625 9.478428 10.434580 40 H 12.512636 11.526281 9.154948 8.456388 9.010532 41 H 10.079005 9.078196 6.728443 5.978269 6.574101 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540781 5.715955 6.141023 5.526014 4.324297 23 C 6.509102 7.707571 8.309211 7.852088 6.713300 24 C 6.610696 7.702137 8.074537 7.452027 6.352282 25 C 7.919207 8.922280 9.174648 8.490773 7.467096 26 C 9.044076 10.082889 10.428288 9.813475 8.782214 27 C 10.272651 11.249269 11.504044 10.845093 9.869073 28 C 10.513966 11.390271 11.474954 10.722581 9.826282 29 C 9.569431 10.382293 10.353046 9.530202 8.674621 30 C 8.241180 9.110867 9.149736 8.345399 7.422198 31 C 11.876409 12.705141 12.728595 11.956568 11.112020 32 H 5.086618 5.350379 5.607455 5.499854 5.185702 33 H 4.359195 5.512487 6.416579 6.292704 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575971 9.255120 8.866910 7.742784 38 H 9.086594 10.192733 10.675473 10.149237 9.077158 39 H 11.152519 12.153065 12.468175 11.851679 10.865032 40 H 9.983478 10.699612 10.530729 9.644226 8.878215 41 H 7.577304 8.379318 8.305192 7.428205 6.543021 42 H 4.074023 5.032237 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805663 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860394 9.907003 10.068040 11.413892 33 H 4.677298 5.292443 6.633099 7.236826 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255103 8.987702 10.027562 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972310 6.209212 5.929245 4.636920 3.411843 41 H 4.494654 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551586 13.803901 14.028653 13.026261 11.695782 33 H 9.538224 10.891132 11.453355 10.759519 9.389145 34 H 9.029697 10.313548 10.694857 9.862991 8.514581 35 H 11.277338 12.308051 12.226391 11.088004 9.938588 36 H 6.273537 7.347523 7.337418 6.239078 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324730 9.475667 9.584971 8.558936 7.270156 43 H 7.702346 8.952918 9.309843 8.492787 7.165690 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873940 4.171120 0.000000 34 H 12.084327 5.293166 3.905568 0.000000 35 H 13.437235 6.253932 7.399515 4.271843 0.000000 36 H 8.657387 6.852910 5.460121 4.524653 5.861398 37 H 6.615888 10.744236 7.243301 7.070903 10.186582 38 H 4.587020 12.549811 9.268198 8.943718 11.552474 39 H 2.679201 14.685627 11.606389 11.125636 13.273519 40 H 2.681504 13.369149 11.387847 10.377146 11.208274 41 H 4.603677 10.953875 8.965024 7.964031 9.080389 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686281 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217914 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559978 6.341974 4.964681 4.310061 0.000000 41 H 4.127667 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089650 8.500686 10.409212 8.892932 43 H 3.312478 6.035286 7.669801 9.776343 9.020966 41 42 43 41 H 0.000000 42 H 6.530402 0.000000 43 H 6.653076 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595447666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000053 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2498 1718. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3227 1001. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000201 -0.000000097 -0.000000183 2 9 -0.000000662 0.000000798 0.000000303 3 9 0.000000145 0.000000097 0.000000164 4 8 -0.000000495 0.000000067 -0.000000193 5 1 -0.000000413 0.000000231 -0.000000091 6 7 -0.000000798 0.000000033 -0.000000450 7 7 -0.000000434 -0.000000043 -0.000000319 8 7 -0.000000488 -0.000000055 -0.000000266 9 7 0.000000248 -0.000000154 0.000000042 10 7 0.000001272 -0.000000458 0.000000417 11 6 -0.000000677 0.000000115 -0.000000451 12 6 -0.000000683 -0.000000050 -0.000000500 13 6 -0.000000243 -0.000000149 -0.000000252 14 6 -0.000000201 0.000000052 -0.000000096 15 6 -0.000000250 0.000000304 0.000000099 16 6 -0.000000503 0.000000467 0.000000050 17 6 -0.000000505 0.000000524 0.000000202 18 6 -0.000000284 0.000000645 0.000000364 19 6 -0.000000028 0.000000426 0.000000410 20 6 -0.000000233 0.000000257 0.000000083 21 6 -0.000000039 -0.000000037 -0.000000017 22 6 0.000000019 0.000000017 -0.000000065 23 6 0.000000017 -0.000000127 -0.000000099 24 6 0.000000206 -0.000000174 -0.000000011 25 6 0.000000461 -0.000000246 0.000000114 26 6 0.000000483 -0.000000305 -0.000000007 27 6 0.000000694 -0.000000380 0.000000137 28 6 0.000000885 -0.000000352 0.000000237 29 6 0.000000863 -0.000000260 0.000000266 30 6 0.000000664 -0.000000243 0.000000216 31 6 0.000001103 -0.000000421 0.000000329 32 1 -0.000000721 0.000000105 -0.000000373 33 1 -0.000000737 -0.000000035 -0.000000520 34 1 -0.000000606 0.000000452 0.000000038 35 1 -0.000000335 0.000000755 0.000000487 36 1 0.000000143 -0.000000019 0.000000046 37 1 -0.000000019 -0.000000177 -0.000000185 38 1 0.000000328 -0.000000285 -0.000000066 39 1 0.000000693 -0.000000400 0.000000072 40 1 0.000001028 -0.000000299 0.000000400 41 1 0.000000648 -0.000000184 0.000000256 42 1 -0.000000090 -0.000000165 -0.000000204 43 1 -0.000000258 -0.000000232 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000400 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 0.000000021 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 3.55D-11 DEPred=-5.42D-12 R=-6.54D+00 Trust test=-6.54D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00335 0.00414 0.00516 0.00841 Eigenvalues --- 0.01214 0.01467 0.01486 0.01620 0.01737 Eigenvalues --- 0.01759 0.01800 0.01953 0.02011 0.02016 Eigenvalues --- 0.02019 0.02061 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02140 0.02161 0.02169 0.02243 Eigenvalues --- 0.02287 0.02325 0.02402 0.02436 0.02452 Eigenvalues --- 0.02512 0.03781 0.04637 0.04803 0.05479 Eigenvalues --- 0.05761 0.06383 0.06454 0.07219 0.07602 Eigenvalues --- 0.07840 0.08160 0.09481 0.12415 0.12897 Eigenvalues --- 0.14880 0.15396 0.15789 0.15906 0.15985 Eigenvalues --- 0.15994 0.16005 0.16007 0.16031 0.16110 Eigenvalues --- 0.16256 0.17309 0.19124 0.19807 0.22034 Eigenvalues --- 0.22641 0.22779 0.23061 0.23150 0.23772 Eigenvalues --- 0.24000 0.24134 0.24463 0.24557 0.24919 Eigenvalues --- 0.25079 0.25118 0.25416 0.25749 0.25937 Eigenvalues --- 0.26610 0.28098 0.31126 0.33064 0.33560 Eigenvalues --- 0.34429 0.34644 0.35029 0.35131 0.35291 Eigenvalues --- 0.35386 0.35410 0.35482 0.35573 0.35727 Eigenvalues --- 0.35914 0.35990 0.36246 0.36622 0.38846 Eigenvalues --- 0.39013 0.40007 0.40384 0.41334 0.41963 Eigenvalues --- 0.42416 0.42749 0.44163 0.44797 0.44974 Eigenvalues --- 0.45211 0.45875 0.46110 0.46127 0.48036 Eigenvalues --- 0.48257 0.49620 0.50524 0.50668 0.51030 Eigenvalues --- 0.52366 0.53111 0.53673 0.54808 0.55578 Eigenvalues --- 0.58704 0.64680 1.25663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.79980070D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06061603D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79297 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00001 -0.00001 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12977 D78 0.00269 0.00000 0.00000 0.00001 0.00001 0.00269 D79 -3.09284 0.00000 0.00000 0.00007 0.00007 -3.09277 D80 0.04888 0.00000 0.00000 0.00007 0.00007 0.04895 D81 0.05836 0.00000 0.00000 0.00007 0.00007 0.05843 D82 -3.08311 0.00000 0.00000 0.00007 0.00007 -3.08303 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.280017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177807 5.329230 7.730222 2 9 0 -0.352465 7.442814 1.382441 3 9 0 2.911038 10.177850 4.807656 4 8 0 2.682617 5.922035 5.015281 5 1 0 1.733405 5.730355 4.977667 6 7 0 5.247891 6.055596 1.650995 7 7 0 4.962073 8.134389 2.519949 8 7 0 4.760491 7.181946 3.475034 9 7 0 1.860816 7.715371 8.756004 10 7 0 -0.062191 9.163206 15.993533 11 6 0 5.250030 7.406114 1.452436 12 6 0 4.932701 5.954847 2.932713 13 6 0 4.388211 7.547639 4.827113 14 6 0 2.872749 7.325374 5.117548 15 6 0 1.983343 8.111517 4.084753 16 6 0 1.174384 7.414407 3.177089 17 6 0 0.427006 8.132339 2.250367 18 6 0 0.410637 9.531600 2.233919 19 6 0 1.240649 10.206267 3.112162 20 6 0 2.017320 9.506978 3.996673 21 6 0 2.518046 7.838148 6.464916 22 6 0 2.178745 7.114527 7.595240 23 6 0 1.753530 5.487970 9.367562 24 6 0 1.629716 6.834937 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077190 6.424797 12.166364 27 6 0 0.735015 6.895692 13.427250 28 6 0 0.578269 8.275883 13.638744 29 6 0 0.769140 9.174212 12.574575 30 6 0 1.110763 8.693116 11.318204 31 6 0 0.224924 8.765764 14.938114 32 1 0 5.475534 7.864034 0.499100 33 1 0 4.818609 5.044436 3.501859 34 1 0 1.149737 6.332864 3.137399 35 1 0 -0.289834 10.037303 1.571062 36 1 0 2.519134 8.914713 6.591568 37 1 0 1.607327 4.609554 9.979810 38 1 0 1.197320 5.356378 12.027566 39 1 0 0.589955 6.202774 14.248219 40 1 0 0.648581 10.239210 12.738129 41 1 0 1.258486 9.380715 10.494306 42 1 0 4.640095 8.596525 4.962895 43 1 0 4.957683 6.938571 5.532862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152890 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849089 5.775853 5.693713 4.232834 4.850169 7 N 6.539724 5.478733 3.689998 4.039444 4.716360 8 N 5.311256 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703397 4.770348 4.228998 4.269937 10 N 9.380793 14.714891 11.618667 11.771201 11.677240 11 C 7.291269 5.603052 4.940740 4.635511 5.253767 12 C 5.567489 5.705293 5.043440 3.066112 3.803647 13 C 4.270277 5.860952 3.016692 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590031 3.633958 2.377591 2.479657 2.555327 16 C 5.107430 2.356445 3.648470 2.807292 2.527966 17 C 6.399338 1.355107 4.110263 4.197377 3.861912 18 C 7.140879 2.381253 3.646062 5.091839 4.871071 19 C 6.781610 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850442 2.893987 2.408321 2.696361 22 C 1.790393 6.716671 4.206047 2.886540 2.994320 23 C 1.698850 8.486388 6.642857 4.471461 4.396628 24 C 2.575517 8.617279 6.099991 4.932266 4.896270 25 C 4.011059 9.847849 7.101516 6.395432 6.336180 26 C 4.700104 10.925807 8.461618 7.346302 7.251912 27 C 6.082070 12.106170 9.476552 8.689211 8.587796 28 C 6.793521 12.319790 9.329919 9.183300 9.101006 29 C 6.343184 11.380667 8.119116 8.448726 8.396605 30 C 5.032686 10.120457 6.916116 7.062326 7.026240 31 C 8.220537 13.632309 10.575224 10.610828 10.521394 32 H 8.342023 5.909593 5.522141 5.653992 6.213990 33 H 4.993395 6.081460 5.629909 2.760994 3.488119 34 H 4.812300 2.562904 4.547071 2.458646 2.022442 35 H 8.135751 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429821 9.261905 7.710821 5.246466 5.127722 38 H 4.407864 10.957816 8.849323 7.190148 7.080136 39 H 6.765253 12.959710 10.502994 9.471283 9.352743 40 H 7.178132 11.737698 8.247113 9.078418 9.040541 41 H 4.989974 9.453925 5.975311 6.634028 6.632042 42 H 4.939248 6.251108 2.348261 3.314719 4.082156 43 H 3.891796 6.758544 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606492 14.416628 13.560843 7.627320 0.000000 11 C 1.365038 1.323967 2.093037 8.057575 15.580455 12 C 1.323743 2.218476 1.352605 6.815177 14.346691 13 C 3.612889 2.448795 1.449290 4.674617 12.128688 14 C 4.389832 3.430350 2.506391 3.796639 11.413963 15 C 4.561498 3.364814 2.991390 4.689619 12.128862 16 C 4.557279 3.911112 3.605964 5.629037 12.994177 17 C 5.283279 4.543073 4.602407 6.674802 13.790454 18 C 5.985101 4.769653 5.097301 6.923821 13.772664 19 C 5.951560 4.300278 4.654834 6.200171 12.989037 20 C 5.277388 3.568793 3.633575 5.087787 12.180607 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862721 1.345164 8.930297 23 C 8.489886 8.011747 6.828855 2.312322 7.791514 24 C 8.901526 8.063341 7.018158 1.345298 6.878061 25 C 10.325223 9.372763 8.383126 2.446082 5.402306 26 C 11.318305 10.538896 9.469910 3.729638 4.841931 27 C 12.639303 11.763146 10.739320 4.874406 3.516101 28 C 13.055312 11.952630 11.044848 5.079394 2.596645 29 C 12.211043 10.943373 10.134182 4.231011 3.518594 30 C 10.840999 9.620501 8.781769 2.843137 4.843089 31 C 14.461077 13.306015 12.429081 6.480583 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594579 14.029554 34 H 4.368196 4.261530 3.724578 5.829725 13.219675 35 H 6.821054 5.666039 6.106058 7.851118 14.450727 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204015 8.906644 7.672793 3.347844 7.725795 38 H 11.161060 10.596485 9.443235 4.087566 5.639787 39 H 13.431607 12.664867 11.593691 5.836734 3.497938 40 H 12.711444 11.289273 10.585820 4.867914 3.501520 41 H 10.255531 8.880330 8.146705 2.481504 5.659770 42 H 4.218343 2.507035 2.056517 4.784192 12.004482 43 H 3.991586 3.241550 2.081531 4.536810 11.814134 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164367 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568172 2.581677 3.654544 23 C 8.863070 7.192523 5.639101 4.763541 5.902871 24 C 9.067848 7.623198 5.684933 4.818056 5.814729 25 C 10.432737 9.049762 7.005340 6.189095 7.091691 26 C 11.539663 10.017291 8.129467 7.329452 8.305333 27 C 12.807891 11.342004 9.366602 8.591023 9.503620 28 C 13.080059 11.788443 9.627608 8.875747 9.658156 29 C 12.120500 10.984764 8.704400 7.965590 8.641798 30 C 10.776051 9.613625 7.361252 6.589646 7.309067 31 C 14.455582 13.198260 11.002233 10.272741 11.014332 32 H 1.081384 3.140403 4.473709 5.328668 5.011343 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911295 2.196310 2.686320 37 H 9.685357 7.907560 6.551026 5.711266 6.867083 38 H 11.509095 9.850259 8.174958 7.377829 8.443749 39 H 13.671006 12.122771 10.246592 9.478424 10.434599 40 H 12.512659 11.526301 9.154974 8.456395 9.010525 41 H 10.079032 9.078222 6.728478 5.978277 6.574089 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713960 5.020985 4.298917 3.021248 22 C 4.540785 5.715960 6.141028 5.526017 4.324299 23 C 6.509111 7.707582 8.309222 7.852095 6.713304 24 C 6.610705 7.702148 8.074548 7.452035 6.352287 25 C 7.919217 8.922293 9.174661 8.490784 7.467103 26 C 9.044104 10.082927 10.428326 9.813500 8.782227 27 C 10.272677 11.249305 11.504081 10.845119 9.869088 28 C 10.513977 11.390286 11.474971 10.722595 9.826290 29 C 9.569424 10.382284 10.353039 9.530200 8.674623 30 C 8.241170 9.110854 9.149725 8.345394 7.422198 31 C 11.876420 12.705156 12.728612 11.956583 11.112030 32 H 5.086618 5.350379 5.607455 5.499854 5.185704 33 H 4.359199 5.512491 6.416582 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.371001 8.575982 9.255130 8.866918 7.742789 38 H 9.086636 10.192790 10.675527 10.149272 9.077176 39 H 11.152557 12.153116 12.468225 11.851713 10.865050 40 H 9.983459 10.699586 10.530705 9.644214 8.878212 41 H 7.577275 8.379280 8.305155 7.428183 6.543011 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187281 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544704 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048151 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182462 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906998 10.068037 11.413889 33 H 4.677298 5.292440 6.633091 7.236820 8.683978 34 H 3.900066 4.641358 6.316118 6.645587 8.018848 35 H 6.055598 7.136331 9.255116 8.987715 10.027578 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237682 2.944951 38 H 6.232702 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972317 6.209215 5.929243 4.636920 3.411843 41 H 4.494662 3.793029 4.082656 2.679157 2.152291 42 H 2.708190 3.896640 6.115265 5.920243 7.114519 43 H 2.762207 3.465091 5.203438 5.370435 6.685014 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551568 13.803885 14.028651 13.026273 11.695794 33 H 9.538199 10.891109 11.453347 10.759527 9.389155 34 H 9.029724 10.313574 10.694866 9.862982 8.514569 35 H 11.277383 12.308095 12.226411 11.087995 9.938575 36 H 6.273534 7.347521 7.337421 6.239086 4.936972 37 H 2.890877 4.227552 5.280978 5.317092 4.325893 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324701 9.475641 9.584967 8.558953 7.270176 43 H 7.702306 8.952883 9.309833 8.492802 7.165710 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873933 4.171120 0.000000 34 H 12.084336 5.293167 3.905572 0.000000 35 H 13.437256 6.253932 7.399519 4.271843 0.000000 36 H 8.657391 6.852911 5.460122 4.524652 5.861398 37 H 6.615882 10.744232 7.243294 7.070911 10.186595 38 H 4.587020 12.549780 9.268156 8.943761 11.552539 39 H 2.679201 14.685603 11.606357 11.125673 13.273580 40 H 2.681504 13.369172 11.387866 10.377125 11.208245 41 H 4.603678 10.953901 8.965049 7.964000 9.080345 42 H 10.909966 4.599997 3.844975 4.543038 6.155044 43 H 10.686272 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630160 2.217917 0.000000 39 H 8.348691 4.668267 2.452871 0.000000 40 H 6.559990 6.341967 4.964682 4.310061 0.000000 41 H 4.127681 4.811483 4.306961 4.963678 2.478657 42 H 2.693008 7.089644 8.500637 10.409174 8.892966 43 H 3.312479 6.035275 7.669735 9.776292 9.021000 41 42 43 41 H 0.000000 42 H 6.530447 0.000000 43 H 6.653123 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593356012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000064 0.000037 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2665 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3373 2695. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000187 -0.000000063 -0.000000200 2 9 -0.000000681 0.000000780 0.000000274 3 9 0.000000038 0.000000049 0.000000104 4 8 -0.000000443 0.000000107 -0.000000216 5 1 -0.000000467 0.000000214 -0.000000106 6 7 -0.000000833 0.000000029 -0.000000486 7 7 -0.000000469 0.000000045 -0.000000277 8 7 -0.000000439 -0.000000050 -0.000000375 9 7 0.000000222 -0.000000105 0.000000039 10 7 0.000001276 -0.000000459 0.000000414 11 6 -0.000000664 0.000000019 -0.000000343 12 6 -0.000000684 -0.000000032 -0.000000473 13 6 -0.000000257 -0.000000099 -0.000000282 14 6 -0.000000231 0.000000026 -0.000000100 15 6 -0.000000286 0.000000299 0.000000050 16 6 -0.000000443 0.000000423 0.000000136 17 6 -0.000000483 0.000000593 0.000000253 18 6 -0.000000319 0.000000632 0.000000371 19 6 -0.000000099 0.000000456 0.000000338 20 6 -0.000000025 0.000000255 0.000000205 21 6 -0.000000030 0.000000041 -0.000000012 22 6 0.000000013 -0.000000089 -0.000000041 23 6 0.000000013 -0.000000151 -0.000000128 24 6 0.000000275 -0.000000172 0.000000005 25 6 0.000000449 -0.000000230 0.000000071 26 6 0.000000466 -0.000000292 0.000000055 27 6 0.000000665 -0.000000327 0.000000115 28 6 0.000000880 -0.000000336 0.000000272 29 6 0.000000884 -0.000000319 0.000000333 30 6 0.000000661 -0.000000217 0.000000233 31 6 0.000001126 -0.000000454 0.000000236 32 1 -0.000000726 0.000000106 -0.000000362 33 1 -0.000000730 -0.000000065 -0.000000532 34 1 -0.000000609 0.000000439 0.000000013 35 1 -0.000000314 0.000000767 0.000000488 36 1 0.000000135 -0.000000032 0.000000073 37 1 -0.000000025 -0.000000186 -0.000000187 38 1 0.000000303 -0.000000302 -0.000000069 39 1 0.000000688 -0.000000404 0.000000061 40 1 0.000001040 -0.000000296 0.000000395 41 1 0.000000664 -0.000000181 0.000000255 42 1 -0.000000103 -0.000000166 -0.000000212 43 1 -0.000000251 -0.000000253 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001276 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000015 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= 1.23D-11 DEPred=-8.28D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00334 0.00414 0.00506 0.00849 Eigenvalues --- 0.01217 0.01467 0.01485 0.01619 0.01737 Eigenvalues --- 0.01759 0.01801 0.01953 0.02013 0.02018 Eigenvalues --- 0.02019 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02243 Eigenvalues --- 0.02278 0.02323 0.02402 0.02436 0.02453 Eigenvalues --- 0.02511 0.03776 0.04635 0.04803 0.05478 Eigenvalues --- 0.05762 0.06388 0.06493 0.07222 0.07609 Eigenvalues --- 0.07836 0.08160 0.09485 0.12416 0.12888 Eigenvalues --- 0.14855 0.15433 0.15788 0.15905 0.15986 Eigenvalues --- 0.15995 0.16005 0.16007 0.16031 0.16110 Eigenvalues --- 0.16260 0.17296 0.19114 0.19854 0.22035 Eigenvalues --- 0.22657 0.22774 0.23060 0.23141 0.23772 Eigenvalues --- 0.23995 0.24135 0.24458 0.24550 0.24918 Eigenvalues --- 0.25081 0.25119 0.25418 0.25745 0.25919 Eigenvalues --- 0.26619 0.28102 0.31144 0.33062 0.33549 Eigenvalues --- 0.34429 0.34646 0.35029 0.35136 0.35292 Eigenvalues --- 0.35386 0.35410 0.35483 0.35572 0.35725 Eigenvalues --- 0.35913 0.35987 0.36261 0.36621 0.38877 Eigenvalues --- 0.39018 0.40003 0.40402 0.41332 0.41964 Eigenvalues --- 0.42406 0.42737 0.44167 0.44759 0.44975 Eigenvalues --- 0.45206 0.45874 0.46110 0.46125 0.48067 Eigenvalues --- 0.48234 0.49612 0.50514 0.50679 0.51030 Eigenvalues --- 0.52366 0.53103 0.53672 0.54806 0.55583 Eigenvalues --- 0.58720 0.64700 1.25668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.36743337D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14532269D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 -0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 -0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 0.00000 0.00000 -3.12048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 -0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D18 3.11961 -0.00000 0.00000 -0.00000 -0.00000 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 0.00000 0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 0.00000 0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 0.00000 0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 0.00000 0.00000 -1.31911 D24 2.84816 0.00000 0.00000 0.00000 0.00000 2.84816 D25 0.77350 -0.00000 0.00000 0.00000 0.00000 0.77350 D26 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12301 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09277 -0.00000 0.00000 -0.00005 -0.00005 -3.09282 D80 0.04895 -0.00000 0.00000 -0.00005 -0.00005 0.04890 D81 0.05843 -0.00000 0.00000 -0.00005 -0.00005 0.05838 D82 -3.08303 -0.00000 0.00000 -0.00005 -0.00005 -3.08309 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.417898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177826 5.329229 7.730225 2 9 0 -0.352472 7.442788 1.382454 3 9 0 2.911024 10.177851 4.807654 4 8 0 2.682633 5.922035 5.015284 5 1 0 1.733422 5.730348 4.977671 6 7 0 5.247893 6.055610 1.650989 7 7 0 4.962066 8.134402 2.519943 8 7 0 4.760493 7.181958 3.475029 9 7 0 1.860822 7.715370 8.756005 10 7 0 -0.062201 9.163212 15.993527 11 6 0 5.250023 7.406128 1.452429 12 6 0 4.932708 5.954860 2.932708 13 6 0 4.388216 7.547651 4.827109 14 6 0 2.872756 7.325375 5.117549 15 6 0 1.983341 8.111511 4.084757 16 6 0 1.174383 7.414394 3.177097 17 6 0 0.426997 8.132319 2.250376 18 6 0 0.410618 9.531581 2.233927 19 6 0 1.240629 10.206254 3.112166 20 6 0 2.017309 9.506971 3.996675 21 6 0 2.518053 7.838147 6.464917 22 6 0 2.178756 7.114526 7.595242 23 6 0 1.753543 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095110 26 6 0 1.077131 6.424794 12.166350 27 6 0 0.734953 6.895690 13.427234 28 6 0 0.578264 8.275886 13.638741 29 6 0 0.769195 9.174217 12.574585 30 6 0 1.110820 8.693120 11.318215 31 6 0 0.224917 8.765768 14.938110 32 1 0 5.475521 7.864049 0.499092 33 1 0 4.818624 5.044449 3.501855 34 1 0 1.149745 6.332850 3.137407 35 1 0 -0.289858 10.037278 1.571073 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607348 4.609552 9.979813 38 1 0 1.197211 5.356370 12.027543 39 1 0 0.589845 6.202770 14.248193 40 1 0 0.648680 10.239220 12.738148 41 1 0 1.258588 9.380721 10.494327 42 1 0 4.640093 8.596538 4.962890 43 1 0 4.957694 6.938586 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495441 4.603904 0.969103 0.000000 6 N 6.849092 5.775851 5.693712 4.232834 4.850166 7 N 6.539728 5.478734 3.689997 4.039444 4.716359 8 N 5.311259 5.530761 3.764545 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269936 10 N 9.380794 14.714876 11.618663 11.771201 11.677239 11 C 7.291272 5.603052 4.940738 4.635511 5.253766 12 C 5.567492 5.705291 5.043439 3.066111 3.803645 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527964 17 C 6.399333 1.355107 4.110263 4.197376 3.861910 18 C 7.140874 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994320 23 C 1.698850 8.486378 6.642857 4.471462 4.396626 24 C 2.575517 8.617269 6.099991 4.932266 4.896268 25 C 4.011059 9.847837 7.101514 6.395432 6.336178 26 C 4.700105 10.925771 8.461620 7.346302 7.251902 27 C 6.082072 12.106136 9.476552 8.689211 8.587787 28 C 6.793522 12.319776 9.329916 9.183300 9.101004 29 C 6.343185 11.380676 8.119109 8.448726 8.396611 30 C 5.032686 10.120469 6.916109 7.062326 7.026247 31 C 8.220538 13.632294 10.575220 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213988 33 H 4.993399 6.081457 5.629908 2.760993 3.488117 34 H 4.812296 2.562904 4.547072 2.458646 2.022439 35 H 8.135745 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127608 2.220686 3.386374 3.655433 37 H 2.429820 9.261895 7.710821 5.246466 5.127719 38 H 4.407865 10.957763 8.849329 7.190148 7.080118 39 H 6.765254 12.959662 10.502996 9.471282 9.352729 40 H 7.178132 11.737722 8.247103 9.078418 9.040552 41 H 4.989974 9.453958 5.975301 6.634029 6.632058 42 H 4.939252 6.251109 2.348260 3.314719 4.082156 43 H 3.891803 6.758544 3.899693 2.545027 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977233 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561497 3.364814 2.991390 4.689616 12.128856 16 C 4.557277 3.911113 3.605964 5.629032 12.994168 17 C 5.283277 4.543074 4.602407 6.674796 13.790441 18 C 5.985099 4.769653 5.097300 6.923815 13.772649 19 C 5.951558 4.300278 4.654834 6.200166 12.989025 20 C 5.277386 3.568792 3.633574 5.087784 12.180599 21 C 5.814066 4.650138 3.794542 2.386653 9.960317 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489890 8.011751 6.828860 2.312322 7.791516 24 C 8.901530 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372767 8.383131 2.446082 5.402306 26 C 11.318320 10.538911 9.469927 3.729639 4.841931 27 C 12.639317 11.763159 10.739335 4.874407 3.516101 28 C 13.055315 11.952632 11.044852 5.079394 2.596645 29 C 12.211036 10.943364 10.134174 4.231009 3.518594 30 C 10.840991 9.620492 8.781759 2.843135 4.843089 31 C 14.461080 13.306017 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368194 4.261531 3.724578 5.829720 13.219667 35 H 6.821052 5.666039 6.106058 7.851110 14.450710 36 H 6.326920 4.811957 4.211762 2.560583 9.753044 37 H 9.204019 8.906648 7.672798 3.347844 7.725799 38 H 11.161086 10.596511 9.443265 4.087569 5.639787 39 H 13.431628 12.664888 11.593713 5.836735 3.497938 40 H 12.711430 11.289255 10.585803 4.867912 3.501520 41 H 10.255513 8.880308 8.146683 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536816 11.814141 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343044 5.807798 5.146052 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185868 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537897 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639107 4.763542 5.902867 24 C 9.067851 7.623202 5.684938 4.818056 5.814725 25 C 10.432740 9.049767 7.005346 6.189095 7.091687 26 C 11.539677 10.017308 8.129486 7.329455 8.305322 27 C 12.807903 11.342019 9.366619 8.591024 9.503609 28 C 13.080061 11.788447 9.627612 8.875746 9.658150 29 C 12.120492 10.984758 8.704391 7.965587 8.641799 30 C 10.776042 9.613617 7.361242 6.589643 7.309068 31 C 14.455584 13.198264 11.002236 10.272740 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217283 34 H 4.561070 3.807308 3.849484 2.806214 2.180823 35 H 6.134110 6.767229 6.219678 5.471201 3.898028 36 H 6.012016 5.288981 2.911295 2.196310 2.686321 37 H 9.685361 7.907564 6.551031 5.711266 6.867079 38 H 11.509119 9.850287 8.174990 7.377834 8.443734 39 H 13.671025 12.122794 10.246617 9.478427 10.434585 40 H 12.512642 11.526287 9.154955 8.456390 9.010530 41 H 10.079013 9.078203 6.728453 5.978271 6.574097 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540782 5.715956 6.141024 5.526015 4.324297 23 C 6.509104 7.707573 8.309214 7.852089 6.713301 24 C 6.610698 7.702139 8.074540 7.452029 6.352283 25 C 7.919209 8.922282 9.174651 8.490776 7.467098 26 C 9.044083 10.082899 10.428298 9.813481 8.782217 27 C 10.272657 11.249278 11.504054 10.845099 9.869077 28 C 10.513968 11.390274 11.474958 10.722584 9.826284 29 C 9.569428 10.382290 10.353043 9.530201 8.674621 30 C 8.241176 9.110862 9.149732 8.345398 7.422198 31 C 11.876410 12.705143 12.728598 11.956572 11.112022 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359197 5.512488 6.416580 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370994 8.575973 9.255122 8.866912 7.742786 38 H 9.086604 10.192748 10.675487 10.149246 9.077163 39 H 11.152529 12.153077 12.468188 11.851688 10.865037 40 H 9.983472 10.699604 10.530721 9.644222 8.878214 41 H 7.577295 8.379307 8.305181 7.428198 6.543018 42 H 4.074023 5.032236 5.119570 4.191982 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048154 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569834 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677298 5.292442 6.633097 7.236825 8.683984 34 H 3.900066 4.641355 6.316111 6.645581 8.018841 35 H 6.055597 7.136327 9.255106 8.987705 10.027565 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232708 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972312 6.209212 5.929245 4.636920 3.411843 41 H 4.494656 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115270 5.920249 7.114524 43 H 2.762208 3.465096 5.203447 5.370444 6.685023 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551581 13.803897 14.028653 13.026265 11.695785 33 H 9.538218 10.891126 11.453353 10.759521 9.389148 34 H 9.029703 10.313554 10.694858 9.862987 8.514576 35 H 11.277349 12.308062 12.226396 11.088001 9.938584 36 H 6.273536 7.347523 7.337419 6.239080 4.936967 37 H 2.890878 4.227554 5.280982 5.317096 4.325897 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324723 9.475660 9.584971 8.558941 7.270162 43 H 7.702336 8.952910 9.309841 8.492792 7.165696 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293167 3.905570 0.000000 35 H 13.437240 6.253932 7.399517 4.271843 0.000000 36 H 8.657388 6.852910 5.460121 4.524653 5.861398 37 H 6.615886 10.744235 7.243299 7.070904 10.186585 38 H 4.587020 12.549803 9.268187 8.943729 11.552491 39 H 2.679201 14.685621 11.606381 11.125645 13.273534 40 H 2.681504 13.369155 11.387853 10.377139 11.208265 41 H 4.603677 10.953882 8.965031 7.964022 9.080376 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686279 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630166 2.217915 0.000000 39 H 8.348694 4.668268 2.452871 0.000000 40 H 6.559981 6.341972 4.964681 4.310061 0.000000 41 H 4.127671 4.811487 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500673 10.409202 8.892942 43 H 3.312478 6.035283 7.669784 9.776330 9.020976 41 42 43 41 H 0.000000 42 H 6.530415 0.000000 43 H 6.653089 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595205629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000047 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3363 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2736 2502. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000202 -0.000000084 -0.000000179 2 9 -0.000000665 0.000000797 0.000000301 3 9 0.000000167 0.000000122 0.000000182 4 8 -0.000000471 0.000000082 -0.000000188 5 1 -0.000000440 0.000000219 -0.000000096 6 7 -0.000000799 0.000000045 -0.000000486 7 7 -0.000000436 -0.000000061 -0.000000304 8 7 -0.000000481 -0.000000039 -0.000000278 9 7 0.000000255 -0.000000124 0.000000014 10 7 0.000001274 -0.000000460 0.000000414 11 6 -0.000000675 0.000000098 -0.000000436 12 6 -0.000000684 -0.000000024 -0.000000481 13 6 -0.000000256 -0.000000149 -0.000000260 14 6 -0.000000223 0.000000099 -0.000000116 15 6 -0.000000259 0.000000218 0.000000086 16 6 -0.000000474 0.000000478 0.000000083 17 6 -0.000000481 0.000000613 0.000000226 18 6 -0.000000280 0.000000624 0.000000379 19 6 -0.000000112 0.000000418 0.000000317 20 6 -0.000000220 0.000000226 0.000000107 21 6 -0.000000027 -0.000000050 -0.000000032 22 6 0.000000019 -0.000000005 -0.000000047 23 6 0.000000023 -0.000000159 -0.000000122 24 6 0.000000201 -0.000000171 0.000000001 25 6 0.000000465 -0.000000235 0.000000106 26 6 0.000000474 -0.000000316 0.000000026 27 6 0.000000683 -0.000000323 0.000000144 28 6 0.000000877 -0.000000352 0.000000276 29 6 0.000000858 -0.000000293 0.000000314 30 6 0.000000667 -0.000000219 0.000000212 31 6 0.000001120 -0.000000443 0.000000264 32 1 -0.000000721 0.000000102 -0.000000373 33 1 -0.000000738 -0.000000052 -0.000000515 34 1 -0.000000610 0.000000459 0.000000029 35 1 -0.000000313 0.000000746 0.000000506 36 1 0.000000139 -0.000000015 0.000000055 37 1 -0.000000020 -0.000000189 -0.000000174 38 1 0.000000327 -0.000000298 -0.000000075 39 1 0.000000694 -0.000000403 0.000000061 40 1 0.000001032 -0.000000297 0.000000393 41 1 0.000000652 -0.000000183 0.000000250 42 1 -0.000000089 -0.000000164 -0.000000205 43 1 -0.000000250 -0.000000238 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000399 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 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= -1.96D-11 DEPred=-4.42D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00071 0.00335 0.00415 0.00515 0.00843 Eigenvalues --- 0.01213 0.01467 0.01486 0.01620 0.01737 Eigenvalues --- 0.01759 0.01800 0.01953 0.02012 0.02017 Eigenvalues --- 0.02019 0.02062 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02140 0.02161 0.02169 0.02243 Eigenvalues --- 0.02287 0.02325 0.02402 0.02436 0.02452 Eigenvalues --- 0.02512 0.03783 0.04637 0.04802 0.05480 Eigenvalues --- 0.05759 0.06384 0.06461 0.07220 0.07599 Eigenvalues --- 0.07842 0.08160 0.09483 0.12417 0.12894 Eigenvalues --- 0.14874 0.15409 0.15788 0.15905 0.15986 Eigenvalues --- 0.15994 0.16006 0.16007 0.16031 0.16108 Eigenvalues --- 0.16259 0.17309 0.19123 0.19816 0.22035 Eigenvalues --- 0.22652 0.22777 0.23060 0.23144 0.23773 Eigenvalues --- 0.23998 0.24136 0.24465 0.24555 0.24918 Eigenvalues --- 0.25079 0.25120 0.25416 0.25749 0.25935 Eigenvalues --- 0.26614 0.28100 0.31129 0.33069 0.33540 Eigenvalues --- 0.34428 0.34651 0.35029 0.35140 0.35291 Eigenvalues --- 0.35386 0.35410 0.35484 0.35572 0.35730 Eigenvalues --- 0.35913 0.35987 0.36246 0.36630 0.38889 Eigenvalues --- 0.39010 0.40017 0.40433 0.41324 0.41963 Eigenvalues --- 0.42420 0.42738 0.44168 0.44766 0.44975 Eigenvalues --- 0.45198 0.45872 0.46110 0.46120 0.48037 Eigenvalues --- 0.48255 0.49636 0.50522 0.50680 0.51033 Eigenvalues --- 0.52366 0.53113 0.53705 0.54807 0.55603 Eigenvalues --- 0.58708 0.64672 1.25678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.37129437D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.08651281D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 -0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 -0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 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-3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 -0.00000 -0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12632 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12977 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09282 0.00000 0.00000 0.00005 0.00005 -3.09278 D80 0.04890 0.00000 0.00000 0.00004 0.00004 0.04894 D81 0.05838 0.00000 0.00000 0.00005 0.00005 0.05842 D82 -3.08309 0.00000 0.00000 0.00005 0.00005 -3.08304 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.369139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177810 5.329229 7.730222 2 9 0 -0.352466 7.442811 1.382444 3 9 0 2.911036 10.177850 4.807656 4 8 0 2.682619 5.922035 5.015281 5 1 0 1.733407 5.730354 4.977667 6 7 0 5.247891 6.055598 1.650994 7 7 0 4.962072 8.134390 2.519948 8 7 0 4.760491 7.181947 3.475033 9 7 0 1.860817 7.715371 8.756004 10 7 0 -0.062193 9.163207 15.993532 11 6 0 5.250029 7.406116 1.452435 12 6 0 4.932702 5.954849 2.932712 13 6 0 4.388212 7.547641 4.827113 14 6 0 2.872750 7.325374 5.117548 15 6 0 1.983342 8.111516 4.084754 16 6 0 1.174384 7.414405 3.177091 17 6 0 0.427005 8.132336 2.250369 18 6 0 0.410634 9.531598 2.233920 19 6 0 1.240646 10.206265 3.112163 20 6 0 2.017319 9.506977 3.996674 21 6 0 2.518047 7.838147 6.464916 22 6 0 2.178747 7.114526 7.595241 23 6 0 1.753532 5.487969 9.367562 24 6 0 1.629717 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077182 6.424797 12.166362 27 6 0 0.735006 6.895692 13.427248 28 6 0 0.578268 8.275884 13.638743 29 6 0 0.769147 9.174212 12.574576 30 6 0 1.110770 8.693116 11.318205 31 6 0 0.224923 8.765765 14.938113 32 1 0 5.475532 7.864036 0.499099 33 1 0 4.818611 5.044438 3.501858 34 1 0 1.149738 6.332862 3.137400 35 1 0 -0.289837 10.037299 1.571064 36 1 0 2.519134 8.914713 6.591568 37 1 0 1.607330 4.609554 9.979810 38 1 0 1.197305 5.356377 12.027563 39 1 0 0.589940 6.202774 14.248216 40 1 0 0.648594 10.239212 12.738131 41 1 0 1.258499 9.380715 10.494308 42 1 0 4.640095 8.596526 4.962895 43 1 0 4.957684 6.938573 5.532861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152889 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816905 4.495443 4.603904 0.969103 0.000000 6 N 6.849090 5.775853 5.693713 4.232835 4.850169 7 N 6.539725 5.478733 3.689998 4.039444 4.716360 8 N 5.311256 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703396 4.770348 4.228998 4.269936 10 N 9.380793 14.714888 11.618667 11.771201 11.677240 11 C 7.291269 5.603052 4.940739 4.635511 5.253767 12 C 5.567489 5.705293 5.043440 3.066112 3.803647 13 C 4.270278 5.860952 3.016692 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107429 2.356445 3.648470 2.807292 2.527966 17 C 6.399338 1.355107 4.110263 4.197376 3.861912 18 C 7.140878 2.381253 3.646062 5.091839 4.871071 19 C 6.781609 3.628583 2.380274 4.904668 4.874084 20 C 5.605240 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716670 4.206047 2.886540 2.994320 23 C 1.698850 8.486386 6.642857 4.471462 4.396628 24 C 2.575517 8.617277 6.099991 4.932266 4.896269 25 C 4.011059 9.847847 7.101515 6.395432 6.336179 26 C 4.700104 10.925802 8.461618 7.346302 7.251911 27 C 6.082071 12.106165 9.476552 8.689211 8.587795 28 C 6.793521 12.319787 9.329919 9.183300 9.101006 29 C 6.343184 11.380668 8.119115 8.448726 8.396605 30 C 5.032686 10.120458 6.916115 7.062326 7.026240 31 C 8.220537 13.632306 10.575224 10.610828 10.521394 32 H 8.342024 5.909593 5.522141 5.653992 6.213990 33 H 4.993396 6.081460 5.629909 2.760994 3.488120 34 H 4.812300 2.562904 4.547071 2.458646 2.022441 35 H 8.135750 2.602090 4.554215 6.134617 5.852200 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261904 7.710821 5.246466 5.127721 38 H 4.407864 10.957809 8.849324 7.190148 7.080134 39 H 6.765253 12.959703 10.502994 9.471283 9.352741 40 H 7.178132 11.737700 8.247111 9.078418 9.040543 41 H 4.989974 9.453929 5.975309 6.634028 6.632044 42 H 4.939249 6.251109 2.348261 3.314719 4.082156 43 H 3.891797 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044146 6.977231 6.048248 0.000000 10 N 15.606493 14.416628 13.560844 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815178 14.346691 13 C 3.612889 2.448795 1.449290 4.674618 12.128688 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364814 2.991390 4.689619 12.128861 16 C 4.557279 3.911112 3.605964 5.629036 12.994175 17 C 5.283279 4.543073 4.602407 6.674801 13.790451 18 C 5.985101 4.769653 5.097301 6.923820 13.772661 19 C 5.951560 4.300278 4.654834 6.200170 12.989035 20 C 5.277388 3.568793 3.633575 5.087786 12.180605 21 C 5.814067 4.650138 3.794542 2.386653 9.960319 22 C 6.773112 5.877552 4.862721 1.345164 8.930297 23 C 8.489887 8.011747 6.828856 2.312322 7.791515 24 C 8.901527 8.063342 7.018159 1.345298 6.878061 25 C 10.325224 9.372764 8.383127 2.446082 5.402306 26 C 11.318307 10.538898 9.469912 3.729639 4.841931 27 C 12.639305 11.763148 10.739322 4.874406 3.516101 28 C 13.055312 11.952630 11.044849 5.079394 2.596645 29 C 12.211042 10.943372 10.134181 4.231011 3.518594 30 C 10.840998 9.620500 8.781767 2.843137 4.843089 31 C 14.461077 13.306015 12.429081 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594580 14.029555 34 H 4.368196 4.261530 3.724578 5.829724 13.219673 35 H 6.821054 5.666039 6.106059 7.851116 14.450724 36 H 6.326921 4.811958 4.211763 2.560583 9.753047 37 H 9.204016 8.906644 7.672794 3.347844 7.725795 38 H 11.161064 10.596489 9.443239 4.087566 5.639787 39 H 13.431610 12.664870 11.593694 5.836734 3.497938 40 H 12.711442 11.289270 10.585818 4.867914 3.501520 41 H 10.255529 8.880327 8.146702 2.481504 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004482 43 H 3.991586 3.241550 2.081531 4.536811 11.814135 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369329 3.300796 1.558968 0.000000 15 C 4.254167 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619219 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454753 22 C 6.873999 5.537896 3.568173 2.581677 3.654544 23 C 8.863071 7.192524 5.639102 4.763541 5.902870 24 C 9.067848 7.623199 5.684934 4.818056 5.814728 25 C 10.432738 9.049763 7.005341 6.189095 7.091691 26 C 11.539665 10.017294 8.129470 7.329453 8.305332 27 C 12.807892 11.342007 9.366604 8.591023 9.503618 28 C 13.080060 11.788444 9.627608 8.875747 9.658155 29 C 12.120499 10.984764 8.704399 7.965589 8.641798 30 C 10.776050 9.613624 7.361251 6.589646 7.309067 31 C 14.455582 13.198261 11.002233 10.272741 11.014331 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012017 5.288982 2.911295 2.196310 2.686320 37 H 9.685358 7.907561 6.551027 5.711266 6.867082 38 H 11.509098 9.850263 8.174962 7.377830 8.443747 39 H 13.671008 12.122775 10.246595 9.478425 10.434597 40 H 12.512656 11.526300 9.154972 8.456394 9.010526 41 H 10.079029 9.078220 6.728475 5.978276 6.574089 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576980 4.713960 5.020984 4.298917 3.021248 22 C 4.540784 5.715960 6.141027 5.526017 4.324299 23 C 6.509110 7.707580 8.309221 7.852094 6.713304 24 C 6.610703 7.702146 8.074547 7.452034 6.352286 25 C 7.919215 8.922291 9.174660 8.490782 7.467102 26 C 9.044101 10.082923 10.428321 9.813497 8.782226 27 C 10.272674 11.249301 11.504077 10.845116 9.869086 28 C 10.513975 11.390284 11.474968 10.722593 9.826289 29 C 9.569424 10.382284 10.353039 9.530199 8.674622 30 C 8.241170 9.110854 9.149725 8.345394 7.422198 31 C 11.876418 12.705154 12.728610 11.956581 11.112028 32 H 5.086618 5.350379 5.607455 5.499854 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.371000 8.575980 9.255129 8.866917 7.742788 38 H 9.086632 10.192784 10.675521 10.149268 9.077174 39 H 11.152553 12.153110 12.468220 11.851710 10.865048 40 H 9.983460 10.699588 10.530706 9.644214 8.878212 41 H 7.577277 8.379283 8.305158 7.428184 6.543012 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752296 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234185 4.281443 2.805662 29 C 6.493972 5.569835 4.984209 3.769657 2.428698 30 C 5.125019 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641658 5.714323 4.238560 32 H 6.658705 7.860393 9.906998 10.068037 11.413889 33 H 4.677298 5.292441 6.633093 7.236821 8.683979 34 H 3.900066 4.641358 6.316117 6.645586 8.018847 35 H 6.055598 7.136330 9.255114 8.987713 10.027576 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858777 3.505364 1.080665 2.237683 2.944951 38 H 6.232703 4.868244 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972316 6.209214 5.929243 4.636920 3.411843 41 H 4.494662 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115266 5.920244 7.114520 43 H 2.762207 3.465092 5.203439 5.370437 6.685016 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551570 13.803887 14.028651 13.026272 11.695793 33 H 9.538202 10.891112 11.453348 10.759526 9.389154 34 H 9.029721 10.313571 10.694864 9.862982 8.514569 35 H 11.277378 12.308090 12.226408 11.087995 9.938575 36 H 6.273534 7.347521 7.337420 6.239085 4.936972 37 H 2.890877 4.227552 5.280978 5.317092 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324704 9.475644 9.584967 8.558952 7.270174 43 H 7.702311 8.952887 9.309834 8.492801 7.165708 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873934 4.171120 0.000000 34 H 12.084334 5.293167 3.905572 0.000000 35 H 13.437253 6.253932 7.399519 4.271843 0.000000 36 H 8.657390 6.852911 5.460122 4.524652 5.861398 37 H 6.615883 10.744232 7.243295 7.070910 10.186593 38 H 4.587020 12.549783 9.268161 8.943757 11.552532 39 H 2.679201 14.685605 11.606360 11.125669 13.273574 40 H 2.681504 13.369169 11.387864 10.377126 11.208247 41 H 4.603677 10.953899 8.965047 7.964003 9.080349 42 H 10.909967 4.599997 3.844975 4.543038 6.155044 43 H 10.686273 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630160 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559989 6.341968 4.964682 4.310061 0.000000 41 H 4.127680 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089645 8.500642 10.409178 8.892963 43 H 3.312479 6.035277 7.669742 9.776297 9.020997 41 42 43 41 H 0.000000 42 H 6.530443 0.000000 43 H 6.653119 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593690136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000041 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2129 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000189 -0.000000060 -0.000000196 2 9 -0.000000677 0.000000779 0.000000278 3 9 0.000000092 0.000000093 0.000000145 4 8 -0.000000433 0.000000109 -0.000000212 5 1 -0.000000478 0.000000211 -0.000000107 6 7 -0.000000830 0.000000044 -0.000000499 7 7 -0.000000467 0.000000023 -0.000000261 8 7 -0.000000444 -0.000000032 -0.000000381 9 7 0.000000222 -0.000000100 0.000000052 10 7 0.000001283 -0.000000470 0.000000384 11 6 -0.000000664 0.000000017 -0.000000353 12 6 -0.000000685 -0.000000030 -0.000000455 13 6 -0.000000255 -0.000000107 -0.000000293 14 6 -0.000000234 0.000000044 -0.000000116 15 6 -0.000000277 0.000000236 0.000000056 16 6 -0.000000453 0.000000427 0.000000121 17 6 -0.000000470 0.000000638 0.000000270 18 6 -0.000000310 0.000000618 0.000000374 19 6 -0.000000141 0.000000447 0.000000293 20 6 -0.000000072 0.000000238 0.000000179 21 6 -0.000000023 0.000000026 -0.000000026 22 6 0.000000008 -0.000000104 -0.000000022 23 6 0.000000016 -0.000000151 -0.000000127 24 6 0.000000270 -0.000000175 -0.000000001 25 6 0.000000450 -0.000000232 0.000000075 26 6 0.000000466 -0.000000297 0.000000039 27 6 0.000000673 -0.000000380 0.000000095 28 6 0.000000885 -0.000000353 0.000000252 29 6 0.000000895 -0.000000286 0.000000287 30 6 0.000000671 -0.000000227 0.000000210 31 6 0.000001094 -0.000000406 0.000000357 32 1 -0.000000725 0.000000106 -0.000000363 33 1 -0.000000731 -0.000000071 -0.000000530 34 1 -0.000000608 0.000000445 0.000000014 35 1 -0.000000304 0.000000761 0.000000501 36 1 0.000000134 -0.000000018 0.000000077 37 1 -0.000000025 -0.000000178 -0.000000188 38 1 0.000000303 -0.000000297 -0.000000071 39 1 0.000000683 -0.000000409 0.000000072 40 1 0.000001039 -0.000000280 0.000000402 41 1 0.000000664 -0.000000182 0.000000260 42 1 -0.000000103 -0.000000162 -0.000000209 43 1 -0.000000247 -0.000000254 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001283 RMS 0.000000399 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 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 1.41D-11 DEPred=-3.37D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 Eigenvalues --- 0.00070 0.00340 0.00414 0.00504 0.00848 Eigenvalues --- 0.01216 0.01466 0.01485 0.01619 0.01737 Eigenvalues --- 0.01759 0.01802 0.01953 0.02014 0.02019 Eigenvalues --- 0.02021 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02244 Eigenvalues --- 0.02276 0.02323 0.02403 0.02438 0.02453 Eigenvalues --- 0.02510 0.03775 0.04639 0.04798 0.05480 Eigenvalues --- 0.05759 0.06388 0.06490 0.07226 0.07580 Eigenvalues --- 0.07851 0.08160 0.09487 0.12464 0.12897 Eigenvalues --- 0.14835 0.15432 0.15786 0.15905 0.15986 Eigenvalues --- 0.15995 0.16006 0.16007 0.16031 0.16107 Eigenvalues --- 0.16260 0.17292 0.19114 0.19855 0.22035 Eigenvalues --- 0.22662 0.22778 0.23060 0.23131 0.23772 Eigenvalues --- 0.23992 0.24138 0.24459 0.24550 0.24915 Eigenvalues --- 0.25079 0.25119 0.25414 0.25744 0.25914 Eigenvalues --- 0.26619 0.28141 0.31146 0.33063 0.33699 Eigenvalues --- 0.34431 0.34614 0.35029 0.35143 0.35291 Eigenvalues --- 0.35386 0.35411 0.35483 0.35572 0.35728 Eigenvalues --- 0.35916 0.35994 0.36267 0.36571 0.38902 Eigenvalues --- 0.39020 0.39957 0.40411 0.41321 0.41962 Eigenvalues --- 0.42405 0.42687 0.44165 0.44795 0.44974 Eigenvalues --- 0.45224 0.45868 0.46114 0.46120 0.48029 Eigenvalues --- 0.48252 0.49587 0.50538 0.50676 0.51044 Eigenvalues --- 0.52372 0.53115 0.53654 0.54806 0.55576 Eigenvalues --- 0.58762 0.64910 1.25670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.81345892D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.04758061D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 -0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 -0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 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0.01024 D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12301 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0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12632 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12977 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.09278 -0.00000 0.00000 -0.00007 -0.00007 -3.09285 D80 0.04894 -0.00000 0.00000 -0.00007 -0.00007 0.04887 D81 0.05842 -0.00000 0.00000 -0.00007 -0.00007 0.05835 D82 -3.08304 -0.00000 0.00000 -0.00007 -0.00007 -3.08311 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13666 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.704126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177833 5.329229 7.730227 2 9 0 -0.352474 7.442776 1.382458 3 9 0 2.911017 10.177851 4.807653 4 8 0 2.682640 5.922034 5.015285 5 1 0 1.733430 5.730345 4.977673 6 7 0 5.247894 6.055618 1.650986 7 7 0 4.962064 8.134408 2.519941 8 7 0 4.760494 7.181964 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062203 9.163214 15.993526 11 6 0 5.250021 7.406136 1.452427 12 6 0 4.932711 5.954867 2.932706 13 6 0 4.388217 7.547656 4.827108 14 6 0 2.872758 7.325375 5.117550 15 6 0 1.983340 8.111508 4.084758 16 6 0 1.174384 7.414388 3.177099 17 6 0 0.426994 8.132310 2.250379 18 6 0 0.410610 9.531571 2.233929 19 6 0 1.240619 10.206248 3.112167 20 6 0 2.017303 9.506968 3.996675 21 6 0 2.518055 7.838147 6.464918 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753549 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077104 6.424792 12.166344 27 6 0 0.734925 6.895689 13.427228 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769222 9.174220 12.574590 30 6 0 1.110847 8.693122 11.318221 31 6 0 0.224915 8.765770 14.938108 32 1 0 5.475517 7.864057 0.499090 33 1 0 4.818629 5.044455 3.501853 34 1 0 1.149749 6.332844 3.137409 35 1 0 -0.289869 10.037266 1.571075 36 1 0 2.519136 8.914713 6.591569 37 1 0 1.607357 4.609551 9.979815 38 1 0 1.197161 5.356367 12.027532 39 1 0 0.589795 6.202768 14.248182 40 1 0 0.648727 10.239224 12.738157 41 1 0 1.258636 9.380724 10.494338 42 1 0 4.640091 8.596544 4.962888 43 1 0 4.957698 6.938594 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775849 5.693711 4.232833 4.850165 7 N 6.539729 5.478735 3.689997 4.039445 4.716359 8 N 5.311261 5.530760 3.764545 2.877029 3.678079 9 N 2.616560 7.703389 4.770347 4.228998 4.269936 10 N 9.380795 14.714872 11.618661 11.771201 11.677239 11 C 7.291273 5.603052 4.940738 4.635511 5.253765 12 C 5.567494 5.705289 5.043439 3.066111 3.803643 13 C 4.270283 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807291 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790392 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486375 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932266 4.896268 25 C 4.011060 9.847834 7.101514 6.395432 6.336177 26 C 4.700106 10.925758 8.461620 7.346302 7.251897 27 C 6.082072 12.106123 9.476552 8.689210 8.587783 28 C 6.793522 12.319772 9.329914 9.183300 9.101004 29 C 6.343185 11.380682 8.119106 8.448726 8.396615 30 C 5.032687 10.120477 6.916106 7.062326 7.026251 31 C 8.220539 13.632291 10.575218 10.610828 10.521393 32 H 8.342027 5.909593 5.522139 5.653992 6.213988 33 H 4.993401 6.081454 5.629908 2.760991 3.488115 34 H 4.812295 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261892 7.710821 5.246466 5.127719 38 H 4.407866 10.957740 8.849332 7.190148 7.080110 39 H 6.765254 12.959643 10.502997 9.471282 9.352723 40 H 7.178132 11.737736 8.247098 9.078419 9.040558 41 H 4.989975 9.453976 5.975296 6.634029 6.632066 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991389 4.689615 12.128854 16 C 4.557276 3.911113 3.605963 5.629031 12.994166 17 C 5.283276 4.543075 4.602407 6.674795 13.790437 18 C 5.985098 4.769654 5.097300 6.923813 13.772645 19 C 5.951557 4.300279 4.654834 6.200164 12.989021 20 C 5.277386 3.568793 3.633574 5.087783 12.180596 21 C 5.814066 4.650139 3.794542 2.386653 9.960317 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489892 8.011753 6.828862 2.312322 7.791517 24 C 8.901531 8.063346 7.018164 1.345298 6.878061 25 C 10.325228 9.372768 8.383132 2.446081 5.402306 26 C 11.318327 10.538918 9.469934 3.729640 4.841931 27 C 12.639323 11.763164 10.739342 4.874407 3.516101 28 C 13.055316 11.952632 11.044853 5.079393 2.596645 29 C 12.211032 10.943359 10.134169 4.231008 3.518594 30 C 10.840987 9.620486 8.781754 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029562 34 H 4.368192 4.261531 3.724577 5.829720 13.219666 35 H 6.821050 5.666040 6.106058 7.851108 14.450705 36 H 6.326919 4.811957 4.211762 2.560582 9.753043 37 H 9.204021 8.906649 7.672799 3.347844 7.725801 38 H 11.161097 10.596523 9.443277 4.087570 5.639786 39 H 13.431637 12.664896 11.593723 5.836735 3.497938 40 H 12.711422 11.289246 10.585795 4.867911 3.501520 41 H 10.255505 8.880298 8.146673 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991586 3.241549 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831073 2.579234 1.573445 0.000000 16 C 4.425538 4.039178 3.615109 2.580262 1.401510 17 C 4.942231 5.050576 4.761580 3.854034 2.405741 18 C 5.343044 5.807797 5.146053 4.386883 2.813472 19 C 5.164366 5.633648 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192530 5.639109 4.763542 5.902866 24 C 9.067852 7.623204 5.684940 4.818056 5.814724 25 C 10.432742 9.049769 7.005347 6.189095 7.091685 26 C 11.539683 10.017315 8.129494 7.329456 8.305318 27 C 12.807908 11.342026 9.366625 8.591025 9.503605 28 C 13.080062 11.788448 9.627613 8.875746 9.658149 29 C 12.120487 10.984754 8.704386 7.965585 8.641800 30 C 10.776038 9.613613 7.361236 6.589642 7.309070 31 C 14.455584 13.198265 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217281 34 H 4.561069 3.807306 3.849484 2.806214 2.180823 35 H 6.134110 6.767227 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685362 7.907566 6.551033 5.711266 6.867078 38 H 11.509130 9.850299 8.175004 7.377837 8.443728 39 H 13.671033 12.122803 10.246627 9.478429 10.434579 40 H 12.512634 11.526279 9.154946 8.456388 9.010532 41 H 10.079004 9.078194 6.728441 5.978269 6.574102 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141023 5.526014 4.324297 23 C 6.509102 7.707571 8.309211 7.852087 6.713300 24 C 6.610696 7.702137 8.074537 7.452027 6.352282 25 C 7.919207 8.922279 9.174647 8.490773 7.467096 26 C 9.044075 10.082887 10.428286 9.813473 8.782213 27 C 10.272649 11.249267 11.504043 10.845091 9.869073 28 C 10.513966 11.390270 11.474954 10.722581 9.826281 29 C 9.569431 10.382295 10.353047 9.530202 8.674621 30 C 8.241181 9.110868 9.149737 8.345400 7.422199 31 C 11.876408 12.705140 12.728594 11.956568 11.112020 32 H 5.086618 5.350379 5.607455 5.499854 5.185702 33 H 4.359194 5.512486 6.416578 6.292703 5.292098 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086591 10.192730 10.675470 10.149235 9.077157 39 H 11.152517 12.153062 12.468172 11.851677 10.865031 40 H 9.983479 10.699614 10.530731 9.644227 8.878215 41 H 7.577306 8.379321 8.305195 7.428207 6.543021 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714323 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677297 5.292443 6.633099 7.236826 8.683986 34 H 3.900066 4.641355 6.316110 6.645580 8.018839 35 H 6.055597 7.136325 9.255103 8.987702 10.027561 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068104 4.663199 3.411362 40 H 6.972309 6.209212 5.929246 4.636920 3.411843 41 H 4.494653 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551587 13.803902 14.028653 13.026260 11.695781 33 H 9.538225 10.891133 11.453355 10.759518 9.389144 34 H 9.029695 10.313547 10.694857 9.862992 8.514582 35 H 11.277335 12.308049 12.226391 11.088006 9.938590 36 H 6.273537 7.347523 7.337417 6.239077 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324732 9.475668 9.584971 8.558934 7.270155 43 H 7.702349 8.952920 9.309843 8.492785 7.165689 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873940 4.171120 0.000000 34 H 12.084327 5.293166 3.905566 0.000000 35 H 13.437235 6.253932 7.399515 4.271843 0.000000 36 H 8.657387 6.852910 5.460120 4.524654 5.861399 37 H 6.615888 10.744236 7.243301 7.070903 10.186582 38 H 4.587020 12.549813 9.268200 8.943715 11.552470 39 H 2.679201 14.685628 11.606391 11.125634 13.273515 40 H 2.681504 13.369147 11.387846 10.377148 11.208277 41 H 4.603677 10.953874 8.965023 7.964034 9.080393 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686281 5.144260 2.780660 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559977 6.341974 4.964681 4.310061 0.000000 41 H 4.127666 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500689 10.409214 8.892930 43 H 3.312478 6.035286 7.669805 9.776346 9.020963 41 42 43 41 H 0.000000 42 H 6.530399 0.000000 43 H 6.653073 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595651648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000063 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 947 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 947 578. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000199 -0.000000096 -0.000000193 2 9 -0.000000659 0.000000803 0.000000310 3 9 0.000000173 0.000000112 0.000000186 4 8 -0.000000512 0.000000066 -0.000000190 5 1 -0.000000397 0.000000232 -0.000000088 6 7 -0.000000790 0.000000027 -0.000000449 7 7 -0.000000434 -0.000000066 -0.000000315 8 7 -0.000000494 -0.000000046 -0.000000256 9 7 0.000000259 -0.000000148 0.000000011 10 7 0.000001266 -0.000000450 0.000000438 11 6 -0.000000678 0.000000132 -0.000000465 12 6 -0.000000684 -0.000000046 -0.000000500 13 6 -0.000000240 -0.000000159 -0.000000256 14 6 -0.000000188 0.000000060 -0.000000087 15 6 -0.000000253 0.000000300 0.000000102 16 6 -0.000000509 0.000000481 0.000000040 17 6 -0.000000501 0.000000520 0.000000196 18 6 -0.000000278 0.000000651 0.000000370 19 6 -0.000000024 0.000000410 0.000000411 20 6 -0.000000279 0.000000244 0.000000050 21 6 -0.000000045 -0.000000046 -0.000000017 22 6 0.000000019 0.000000036 -0.000000074 23 6 0.000000019 -0.000000141 -0.000000096 24 6 0.000000198 -0.000000174 -0.000000008 25 6 0.000000460 -0.000000244 0.000000123 26 6 0.000000478 -0.000000315 0.000000017 27 6 0.000000687 -0.000000325 0.000000159 28 6 0.000000878 -0.000000343 0.000000264 29 6 0.000000852 -0.000000288 0.000000308 30 6 0.000000659 -0.000000221 0.000000230 31 6 0.000001131 -0.000000461 0.000000226 32 1 -0.000000721 0.000000104 -0.000000375 33 1 -0.000000738 -0.000000030 -0.000000519 34 1 -0.000000605 0.000000457 0.000000043 35 1 -0.000000335 0.000000750 0.000000491 36 1 0.000000146 -0.000000023 0.000000041 37 1 -0.000000020 -0.000000186 -0.000000176 38 1 0.000000332 -0.000000289 -0.000000069 39 1 0.000000697 -0.000000397 0.000000058 40 1 0.000001030 -0.000000310 0.000000392 41 1 0.000000648 -0.000000184 0.000000250 42 1 -0.000000088 -0.000000170 -0.000000202 43 1 -0.000000261 -0.000000228 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000025 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 1.68D-11 DEPred=-7.70D-12 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00071 0.00335 0.00415 0.00516 0.00841 Eigenvalues --- 0.01211 0.01467 0.01486 0.01620 0.01737 Eigenvalues --- 0.01759 0.01802 0.01953 0.02013 0.02018 Eigenvalues --- 0.02019 0.02060 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02141 0.02161 0.02169 0.02243 Eigenvalues --- 0.02291 0.02325 0.02404 0.02440 0.02452 Eigenvalues --- 0.02513 0.03784 0.04639 0.04800 0.05483 Eigenvalues --- 0.05756 0.06384 0.06453 0.07218 0.07561 Eigenvalues --- 0.07856 0.08160 0.09483 0.12447 0.12894 Eigenvalues --- 0.14869 0.15394 0.15784 0.15905 0.15986 Eigenvalues --- 0.15994 0.16006 0.16007 0.16031 0.16109 Eigenvalues --- 0.16254 0.17308 0.19132 0.19804 0.22034 Eigenvalues --- 0.22653 0.22785 0.23061 0.23143 0.23773 Eigenvalues --- 0.23994 0.24140 0.24467 0.24555 0.24917 Eigenvalues --- 0.25077 0.25121 0.25415 0.25749 0.25933 Eigenvalues --- 0.26624 0.28158 0.31135 0.33066 0.33768 Eigenvalues --- 0.34430 0.34602 0.35028 0.35146 0.35288 Eigenvalues --- 0.35386 0.35411 0.35485 0.35572 0.35731 Eigenvalues --- 0.35916 0.36002 0.36257 0.36558 0.38873 Eigenvalues --- 0.39010 0.39889 0.40438 0.41311 0.41961 Eigenvalues --- 0.42416 0.42732 0.44152 0.44822 0.44972 Eigenvalues --- 0.45239 0.45868 0.46117 0.46121 0.47995 Eigenvalues --- 0.48265 0.49532 0.50545 0.50674 0.51045 Eigenvalues --- 0.52372 0.53122 0.53654 0.54805 0.55578 Eigenvalues --- 0.58757 0.64969 1.25682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-9.06658090D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46656 0.53344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 -0.00000 0.00000 2.57722 R10 2.50193 -0.00000 -0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54225 0.00000 -0.00000 0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 -0.00000 0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 -0.00000 0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 -0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 -0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 0.00000 -0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 -0.00000 0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 -0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 -0.00000 0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 -0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 0.00000 2.62300 R45 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 0.00000 2.04704 A1 1.55041 0.00000 -0.00000 0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 -0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 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-0.00346 D95 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 -0.00000 0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.437980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177821 5.329229 7.730225 2 9 0 -0.352471 7.442795 1.382453 3 9 0 2.911029 10.177850 4.807654 4 8 0 2.682630 5.922034 5.015283 5 1 0 1.733419 5.730349 4.977670 6 7 0 5.247893 6.055607 1.650989 7 7 0 4.962067 8.134399 2.519944 8 7 0 4.760493 7.181955 3.475030 9 7 0 1.860821 7.715370 8.756005 10 7 0 -0.062199 9.163211 15.993528 11 6 0 5.250024 7.406125 1.452430 12 6 0 4.932708 5.954857 2.932708 13 6 0 4.388215 7.547647 4.827110 14 6 0 2.872755 7.325374 5.117549 15 6 0 1.983342 8.111512 4.084756 16 6 0 1.174383 7.414397 3.177096 17 6 0 0.426999 8.132324 2.250375 18 6 0 0.410622 9.531586 2.233926 19 6 0 1.240634 10.206257 3.112166 20 6 0 2.017312 9.506973 3.996675 21 6 0 2.518052 7.838147 6.464917 22 6 0 2.178754 7.114526 7.595242 23 6 0 1.753540 5.487969 9.367564 24 6 0 1.629721 6.834936 9.746588 25 6 0 1.268528 7.314004 11.095109 26 6 0 1.077145 6.424795 12.166353 27 6 0 0.734967 6.895691 13.427238 28 6 0 0.578265 8.275886 13.638741 29 6 0 0.769181 9.174216 12.574582 30 6 0 1.110806 8.693119 11.318212 31 6 0 0.224918 8.765768 14.938110 32 1 0 5.475522 7.864046 0.499093 33 1 0 4.818622 5.044446 3.501855 34 1 0 1.149742 6.332854 3.137406 35 1 0 -0.289853 10.037284 1.571072 36 1 0 2.519137 8.914713 6.591569 37 1 0 1.607342 4.609552 9.979813 38 1 0 1.197238 5.356372 12.027549 39 1 0 0.589871 6.202771 14.248199 40 1 0 0.648656 10.239217 12.738143 41 1 0 1.258563 9.380719 10.494322 42 1 0 4.640094 8.596534 4.962891 43 1 0 4.957692 6.938582 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152884 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495442 4.603904 0.969103 0.000000 6 N 6.849092 5.775853 5.693712 4.232834 4.850168 7 N 6.539727 5.478734 3.689996 4.039444 4.716359 8 N 5.311259 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703391 4.770347 4.228998 4.269936 10 N 9.380794 14.714877 11.618664 11.771201 11.677239 11 C 7.291271 5.603052 4.940738 4.635511 5.253766 12 C 5.567493 5.705293 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107426 2.356445 3.648470 2.807292 2.527965 17 C 6.399334 1.355107 4.110263 4.197376 3.861911 18 C 7.140875 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716667 4.206047 2.886540 2.994319 23 C 1.698850 8.486379 6.642857 4.471462 4.396626 24 C 2.575517 8.617270 6.099991 4.932266 4.896268 25 C 4.011059 9.847839 7.101515 6.395432 6.336178 26 C 4.700105 10.925779 8.461619 7.346302 7.251904 27 C 6.082071 12.106143 9.476552 8.689211 8.587789 28 C 6.793521 12.319777 9.329917 9.183300 9.101004 29 C 6.343185 11.380672 8.119111 8.448726 8.396609 30 C 5.032686 10.120464 6.916111 7.062326 7.026245 31 C 8.220538 13.632296 10.575221 10.610828 10.521393 32 H 8.342026 5.909593 5.522139 5.653992 6.213989 33 H 4.993400 6.081460 5.629908 2.760994 3.488119 34 H 4.812296 2.562904 4.547071 2.458646 2.022440 35 H 8.135746 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261897 7.710821 5.246466 5.127720 38 H 4.407865 10.957775 8.849328 7.190148 7.080122 39 H 6.765254 12.959672 10.502995 9.471283 9.352732 40 H 7.178132 11.737714 8.247105 9.078418 9.040549 41 H 4.989974 9.453948 5.975303 6.634028 6.632053 42 H 4.939252 6.251109 2.348261 3.314719 4.082156 43 H 3.891802 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689616 12.128856 16 C 4.557279 3.911112 3.605964 5.629033 12.994169 17 C 5.283279 4.543073 4.602407 6.674797 13.790442 18 C 5.985100 4.769653 5.097301 6.923815 13.772651 19 C 5.951559 4.300278 4.654834 6.200166 12.989026 20 C 5.277387 3.568792 3.633574 5.087784 12.180600 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489890 8.011750 6.828859 2.312322 7.791516 24 C 8.901530 8.063344 7.018162 1.345298 6.878061 25 C 10.325227 9.372766 8.383130 2.446082 5.402306 26 C 11.318317 10.538908 9.469923 3.729639 4.841931 27 C 12.639314 11.763156 10.739332 4.874407 3.516101 28 C 13.055315 11.952631 11.044852 5.079394 2.596645 29 C 12.211038 10.943366 10.134176 4.231010 3.518594 30 C 10.840994 9.620494 8.781762 2.843136 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029560 34 H 4.368196 4.261530 3.724578 5.829720 13.219668 35 H 6.821053 5.666039 6.106059 7.851111 14.450712 36 H 6.326920 4.811957 4.211762 2.560583 9.753045 37 H 9.204020 8.906647 7.672797 3.347844 7.725798 38 H 11.161080 10.596505 9.443258 4.087568 5.639787 39 H 13.431624 12.664883 11.593708 5.836735 3.497938 40 H 12.711434 11.289259 10.585808 4.867912 3.501520 41 H 10.255518 8.880313 8.146689 2.481501 5.659770 42 H 4.218343 2.507035 2.056517 4.784195 12.004484 43 H 3.991586 3.241550 2.081531 4.536815 11.814141 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619217 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192528 5.639106 4.763542 5.902868 24 C 9.067850 7.623202 5.684937 4.818056 5.814725 25 C 10.432740 9.049767 7.005345 6.189095 7.091687 26 C 11.539674 10.017305 8.129482 7.329454 8.305325 27 C 12.807901 11.342017 9.366615 8.591024 9.503611 28 C 13.080061 11.788447 9.627611 8.875746 9.658151 29 C 12.120494 10.984760 8.704393 7.965587 8.641798 30 C 10.776045 9.613620 7.361245 6.589644 7.309067 31 C 14.455584 13.198264 11.002236 10.272741 11.014327 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561070 3.807310 3.849484 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685361 7.907565 6.551031 5.711266 6.867080 38 H 11.509114 9.850281 8.174983 7.377833 8.443738 39 H 13.671021 12.122790 10.246611 9.478427 10.434588 40 H 12.512646 11.526291 9.154960 8.456391 9.010528 41 H 10.079018 9.078208 6.728460 5.978273 6.574095 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020983 4.298916 3.021247 22 C 4.540782 5.715957 6.141024 5.526015 4.324297 23 C 6.509105 7.707574 8.309215 7.852090 6.713301 24 C 6.610699 7.702140 8.074541 7.452030 6.352283 25 C 7.919210 8.922284 9.174652 8.490776 7.467098 26 C 9.044088 10.082905 10.428303 9.813485 8.782219 27 C 10.272661 11.249283 11.504059 10.845103 9.869079 28 C 10.513969 11.390275 11.474959 10.722586 9.826285 29 C 9.569426 10.382287 10.353040 9.530199 8.674621 30 C 8.241174 9.110859 9.149728 8.345395 7.422197 31 C 11.876412 12.705145 12.728600 11.956573 11.112023 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359199 5.512491 6.416583 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370995 8.575974 9.255123 8.866913 7.742786 38 H 9.086611 10.192757 10.675496 10.149251 9.077166 39 H 11.152535 12.153085 12.468195 11.851693 10.865039 40 H 9.983467 10.699598 10.530715 9.644218 8.878212 41 H 7.577289 8.379298 8.305173 7.428193 6.543015 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493970 5.569834 4.984210 3.769657 2.428698 30 C 5.125017 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633098 7.236825 8.683984 34 H 3.900065 4.641355 6.316112 6.645582 8.018841 35 H 6.055597 7.136327 9.255107 8.987706 10.027567 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232707 4.868246 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972313 6.209213 5.929244 4.636920 3.411843 41 H 4.494658 3.793026 4.082658 2.679157 2.152291 42 H 2.708190 3.896642 6.115269 5.920248 7.114523 43 H 2.762208 3.465095 5.203445 5.370443 6.685022 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551578 13.803894 14.028652 13.026267 11.695787 33 H 9.538215 10.891124 11.453353 10.759524 9.389151 34 H 9.029707 10.313558 10.694859 9.862985 8.514573 35 H 11.277355 12.308068 12.226397 11.087997 9.938579 36 H 6.273536 7.347522 7.337419 6.239081 4.936968 37 H 2.890878 4.227553 5.280981 5.317095 4.325896 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324718 9.475656 9.584970 8.558944 7.270166 43 H 7.702330 8.952904 9.309840 8.492795 7.165700 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084329 5.293167 3.905573 0.000000 35 H 13.437241 6.253932 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615885 10.744235 7.243299 7.070905 10.186586 38 H 4.587020 12.549798 9.268181 8.943736 11.552501 39 H 2.679201 14.685617 11.606376 11.125651 13.273544 40 H 2.681504 13.369159 11.387857 10.377134 11.208258 41 H 4.603677 10.953887 8.965037 7.964015 9.080366 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686278 5.144260 2.780659 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630164 2.217915 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559983 6.341971 4.964681 4.310061 0.000000 41 H 4.127674 4.811486 4.306961 4.963678 2.478656 42 H 2.693008 7.089648 8.500664 10.409196 8.892948 43 H 3.312479 6.035282 7.669773 9.776321 9.020983 41 42 43 41 H 0.000000 42 H 6.530423 0.000000 43 H 6.653099 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594689474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3221 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3343 1790. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000198 -0.000000071 -0.000000178 2 9 -0.000000683 0.000000776 0.000000274 3 9 0.000000104 0.000000092 0.000000142 4 8 -0.000000437 0.000000095 -0.000000198 5 1 -0.000000474 0.000000213 -0.000000104 6 7 -0.000000822 0.000000057 -0.000000496 7 7 -0.000000447 0.000000002 -0.000000290 8 7 -0.000000460 -0.000000041 -0.000000333 9 7 0.000000230 -0.000000111 0.000000059 10 7 0.000001282 -0.000000470 0.000000386 11 6 -0.000000668 0.000000034 -0.000000381 12 6 -0.000000678 -0.000000035 -0.000000477 13 6 -0.000000263 -0.000000112 -0.000000263 14 6 -0.000000254 0.000000073 -0.000000128 15 6 -0.000000268 0.000000240 0.000000064 16 6 -0.000000440 0.000000441 0.000000130 17 6 -0.000000475 0.000000640 0.000000254 18 6 -0.000000301 0.000000629 0.000000372 19 6 -0.000000127 0.000000434 0.000000307 20 6 -0.000000111 0.000000230 0.000000168 21 6 -0.000000014 -0.000000012 -0.000000034 22 6 0.000000018 -0.000000068 -0.000000035 23 6 0.000000020 -0.000000145 -0.000000126 24 6 0.000000238 -0.000000180 0.000000001 25 6 0.000000460 -0.000000232 0.000000081 26 6 0.000000471 -0.000000296 0.000000016 27 6 0.000000679 -0.000000378 0.000000106 28 6 0.000000885 -0.000000358 0.000000247 29 6 0.000000884 -0.000000275 0.000000281 30 6 0.000000674 -0.000000243 0.000000204 31 6 0.000001093 -0.000000403 0.000000362 32 1 -0.000000724 0.000000103 -0.000000364 33 1 -0.000000734 -0.000000064 -0.000000522 34 1 -0.000000611 0.000000447 0.000000013 35 1 -0.000000308 0.000000757 0.000000500 36 1 0.000000134 -0.000000015 0.000000071 37 1 -0.000000022 -0.000000175 -0.000000188 38 1 0.000000311 -0.000000297 -0.000000070 39 1 0.000000684 -0.000000408 0.000000075 40 1 0.000001036 -0.000000282 0.000000404 41 1 0.000000660 -0.000000180 0.000000260 42 1 -0.000000098 -0.000000160 -0.000000209 43 1 -0.000000242 -0.000000252 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001282 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000008 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -4.18D-11 DEPred=-7.44D-12 R= 5.62D+00 Trust test= 5.62D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00068 0.00338 0.00414 0.00505 0.00850 Eigenvalues --- 0.01216 0.01467 0.01486 0.01620 0.01737 Eigenvalues --- 0.01759 0.01803 0.01953 0.02013 0.02019 Eigenvalues --- 0.02021 0.02065 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02138 0.02161 0.02169 0.02244 Eigenvalues --- 0.02278 0.02324 0.02404 0.02441 0.02453 Eigenvalues --- 0.02511 0.03777 0.04642 0.04802 0.05482 Eigenvalues --- 0.05760 0.06393 0.06489 0.07226 0.07567 Eigenvalues --- 0.07871 0.08164 0.09489 0.12472 0.12906 Eigenvalues --- 0.14851 0.15431 0.15788 0.15904 0.15986 Eigenvalues --- 0.15995 0.16006 0.16007 0.16031 0.16110 Eigenvalues --- 0.16257 0.17297 0.19129 0.19860 0.22035 Eigenvalues --- 0.22668 0.22784 0.23062 0.23133 0.23772 Eigenvalues --- 0.23991 0.24141 0.24464 0.24552 0.24918 Eigenvalues --- 0.25080 0.25123 0.25414 0.25745 0.25919 Eigenvalues --- 0.26630 0.28176 0.31154 0.33067 0.33817 Eigenvalues --- 0.34429 0.34606 0.35029 0.35145 0.35289 Eigenvalues --- 0.35387 0.35411 0.35484 0.35573 0.35727 Eigenvalues --- 0.35919 0.36002 0.36267 0.36562 0.38870 Eigenvalues --- 0.39022 0.39856 0.40415 0.41313 0.41960 Eigenvalues --- 0.42411 0.42722 0.44156 0.44833 0.44972 Eigenvalues --- 0.45247 0.45865 0.46115 0.46122 0.48016 Eigenvalues --- 0.48259 0.49532 0.50551 0.50671 0.51037 Eigenvalues --- 0.52376 0.53123 0.53621 0.54802 0.55573 Eigenvalues --- 0.58787 0.65067 1.25669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.16338437D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.84661666D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 -0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93475 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 -0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13610 -0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 -0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 0.00000 0.00000 0.00000 0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 -0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 0.00000 0.00000 -3.13607 D18 3.11961 -0.00000 0.00000 -0.00000 -0.00000 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 0.00000 0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 0.00000 0.00000 -0.32295 D22 -2.39761 0.00000 0.00000 0.00000 0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 0.00000 0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 0.00000 0.00000 2.84816 D25 0.77350 0.00000 0.00000 0.00000 0.00000 0.77350 D26 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D27 -3.08597 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0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09284 D80 0.04891 -0.00000 0.00000 -0.00003 -0.00003 0.04888 D81 0.05839 -0.00000 0.00000 -0.00004 -0.00004 0.05835 D82 -3.08307 -0.00000 0.00000 -0.00004 -0.00004 -3.08311 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00000 -0.00000 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.887205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177833 5.329228 7.730227 2 9 0 -0.352475 7.442777 1.382459 3 9 0 2.911018 10.177851 4.807653 4 8 0 2.682640 5.922034 5.015285 5 1 0 1.733429 5.730345 4.977673 6 7 0 5.247895 6.055617 1.650986 7 7 0 4.962064 8.134408 2.519941 8 7 0 4.760494 7.181964 3.475027 9 7 0 1.860824 7.715369 8.756005 10 7 0 -0.062203 9.163214 15.993526 11 6 0 5.250021 7.406135 1.452426 12 6 0 4.932712 5.954866 2.932706 13 6 0 4.388217 7.547655 4.827108 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983340 8.111508 4.084758 16 6 0 1.174383 7.414388 3.177099 17 6 0 0.426994 8.132311 2.250379 18 6 0 0.410610 9.531572 2.233930 19 6 0 1.240620 10.206248 3.112168 20 6 0 2.017304 9.506968 3.996676 21 6 0 2.518056 7.838147 6.464917 22 6 0 2.178760 7.114525 7.595243 23 6 0 1.753549 5.487968 9.367566 24 6 0 1.629725 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095109 26 6 0 1.077106 6.424792 12.166344 27 6 0 0.734927 6.895689 13.427228 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769219 9.174220 12.574590 30 6 0 1.110844 8.693122 11.318220 31 6 0 0.224915 8.765771 14.938108 32 1 0 5.475517 7.864057 0.499090 33 1 0 4.818631 5.044454 3.501852 34 1 0 1.149748 6.332845 3.137409 35 1 0 -0.289869 10.037267 1.571076 36 1 0 2.519136 8.914712 6.591569 37 1 0 1.607356 4.609551 9.979815 38 1 0 1.197165 5.356367 12.027533 39 1 0 0.589799 6.202768 14.248183 40 1 0 0.648723 10.239224 12.738156 41 1 0 1.258632 9.380724 10.494337 42 1 0 4.640092 8.596543 4.962888 43 1 0 4.957698 6.938592 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849094 5.775851 5.693711 4.232834 4.850167 7 N 6.539729 5.478735 3.689996 4.039445 4.716359 8 N 5.311261 5.530761 3.764544 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269935 10 N 9.380795 14.714871 11.618661 11.771201 11.677239 11 C 7.291273 5.603052 4.940737 4.635511 5.253766 12 C 5.567495 5.705291 5.043439 3.066112 3.803645 13 C 4.270283 5.860953 3.016692 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527964 17 C 6.399331 1.355107 4.110262 4.197376 3.861910 18 C 7.140872 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790393 6.716665 4.206047 2.886540 2.994319 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932267 4.896267 25 C 4.011060 9.847833 7.101514 6.395432 6.336177 26 C 4.700106 10.925758 8.461620 7.346302 7.251897 27 C 6.082072 12.106123 9.476552 8.689211 8.587783 28 C 6.793522 12.319772 9.329915 9.183300 9.101004 29 C 6.343185 11.380681 8.119106 8.448727 8.396614 30 C 5.032686 10.120475 6.916107 7.062327 7.026251 31 C 8.220539 13.632290 10.575219 10.610828 10.521392 32 H 8.342027 5.909594 5.522138 5.653993 6.213988 33 H 4.993402 6.081457 5.629908 2.760993 3.488117 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261892 7.710821 5.246466 5.127719 38 H 4.407866 10.957741 8.849331 7.190149 7.080111 39 H 6.765254 12.959643 10.502997 9.471282 9.352723 40 H 7.178132 11.737733 8.247098 9.078419 9.040558 41 H 4.989975 9.453974 5.975296 6.634029 6.632065 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891805 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815181 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430350 2.506391 3.796639 11.413961 15 C 4.561496 3.364814 2.991390 4.689615 12.128853 16 C 4.557277 3.911113 3.605964 5.629031 12.994165 17 C 5.283277 4.543075 4.602407 6.674794 13.790437 18 C 5.985099 4.769654 5.097301 6.923813 13.772644 19 C 5.951558 4.300279 4.654834 6.200164 12.989020 20 C 5.277386 3.568792 3.633574 5.087783 12.180596 21 C 5.814066 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011753 6.828862 2.312322 7.791517 24 C 8.901532 8.063346 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383132 2.446081 5.402306 26 C 11.318327 10.538917 9.469934 3.729640 4.841931 27 C 12.639323 11.763164 10.739342 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079393 2.596645 29 C 12.211033 10.943359 10.134170 4.231008 3.518594 30 C 10.840988 9.620487 8.781755 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368194 4.261531 3.724578 5.829719 13.219665 35 H 6.821052 5.666040 6.106059 7.851107 14.450704 36 H 6.326919 4.811956 4.211762 2.560583 9.753043 37 H 9.204022 8.906649 7.672800 3.347844 7.725800 38 H 11.161097 10.596522 9.443277 4.087570 5.639786 39 H 13.431637 12.664896 11.593723 5.836735 3.497938 40 H 12.711423 11.289246 10.585795 4.867911 3.501520 41 H 10.255506 8.880298 8.146674 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425538 4.039179 3.615110 2.580262 1.401510 17 C 4.942232 5.050578 4.761580 3.854034 2.405741 18 C 5.343045 5.807798 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639109 4.763542 5.902866 24 C 9.067852 7.623205 5.684940 4.818056 5.814724 25 C 10.432742 9.049769 7.005347 6.189095 7.091685 26 C 11.539683 10.017315 8.129494 7.329456 8.305318 27 C 12.807908 11.342026 9.366625 8.591025 9.503605 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120488 10.984755 8.704386 7.965586 8.641799 30 C 10.776038 9.613614 7.361237 6.589642 7.309070 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405803 4.217282 34 H 4.561070 3.807308 3.849484 2.806214 2.180823 35 H 6.134111 6.767229 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551033 5.711267 6.867078 38 H 11.509130 9.850299 8.175003 7.377837 8.443728 39 H 13.671033 12.122804 10.246626 9.478429 10.434579 40 H 12.512635 11.526281 9.154947 8.456388 9.010532 41 H 10.079004 9.078195 6.728442 5.978269 6.574102 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540780 5.715955 6.141022 5.526013 4.324297 23 C 6.509102 7.707570 8.309211 7.852087 6.713300 24 C 6.610696 7.702136 8.074536 7.452026 6.352281 25 C 7.919206 8.922279 9.174647 8.490772 7.467096 26 C 9.044075 10.082888 10.428286 9.813473 8.782213 27 C 10.272649 11.249267 11.504043 10.845091 9.869073 28 C 10.513965 11.390270 11.474953 10.722580 9.826281 29 C 9.569430 10.382293 10.353046 9.530201 8.674621 30 C 8.241180 9.110867 9.149735 8.345399 7.422198 31 C 11.876408 12.705139 12.728593 11.956567 11.112019 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359196 5.512488 6.416580 6.292705 5.292099 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880104 3.925417 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086592 10.192731 10.675471 10.149235 9.077157 39 H 11.152518 12.153062 12.468172 11.851677 10.865031 40 H 9.983478 10.699613 10.530729 9.644225 8.878215 41 H 7.577304 8.379319 8.305192 7.428205 6.543021 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805663 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125014 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714323 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677298 5.292444 6.633101 7.236827 8.683987 34 H 3.900066 4.641354 6.316110 6.645579 8.018839 35 H 6.055597 7.136325 9.255103 8.987701 10.027561 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944953 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972309 6.209212 5.929245 4.636920 3.411843 41 H 4.494654 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762208 3.465097 5.203450 5.370447 6.685026 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551586 13.803901 14.028653 13.026261 11.695781 33 H 9.538226 10.891134 11.453356 10.759519 9.389146 34 H 9.029695 10.313547 10.694856 9.862991 8.514581 35 H 11.277335 12.308048 12.226390 11.088004 9.938588 36 H 6.273537 7.347523 7.337418 6.239078 4.936964 37 H 2.890878 4.227555 5.280983 5.317098 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324731 9.475667 9.584971 8.558935 7.270155 43 H 7.702348 8.952920 9.309843 8.492786 7.165690 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084326 5.293167 3.905569 0.000000 35 H 13.437233 6.253932 7.399516 4.271843 0.000000 36 H 8.657387 6.852909 5.460121 4.524653 5.861398 37 H 6.615888 10.744237 7.243302 7.070902 10.186582 38 H 4.587020 12.549813 9.268200 8.943716 11.552471 39 H 2.679201 14.685628 11.606391 11.125634 13.273516 40 H 2.681504 13.369147 11.387847 10.377146 11.208274 41 H 4.603677 10.953874 8.965024 7.964032 9.080390 42 H 10.909970 4.599996 3.844975 4.543039 6.155045 43 H 10.686282 5.144260 2.780660 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630168 2.217913 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559978 6.341974 4.964681 4.310061 0.000000 41 H 4.127667 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089650 8.500688 10.409213 8.892931 43 H 3.312478 6.035286 7.669804 9.776345 9.020965 41 42 43 41 H 0.000000 42 H 6.530401 0.000000 43 H 6.653075 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595360053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 4.22D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2567 1345. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2867 1382. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000202 -0.000000080 -0.000000180 2 9 -0.000000662 0.000000796 0.000000299 3 9 0.000000116 0.000000085 0.000000146 4 8 -0.000000479 0.000000072 -0.000000198 5 1 -0.000000430 0.000000228 -0.000000097 6 7 -0.000000808 0.000000025 -0.000000456 7 7 -0.000000440 -0.000000018 -0.000000302 8 7 -0.000000480 -0.000000063 -0.000000303 9 7 0.000000245 -0.000000149 0.000000033 10 7 0.000001271 -0.000000457 0.000000420 11 6 -0.000000675 0.000000097 -0.000000423 12 6 -0.000000681 -0.000000042 -0.000000484 13 6 -0.000000240 -0.000000136 -0.000000256 14 6 -0.000000221 0.000000047 -0.000000070 15 6 -0.000000246 0.000000290 0.000000092 16 6 -0.000000502 0.000000457 0.000000052 17 6 -0.000000504 0.000000519 0.000000221 18 6 -0.000000308 0.000000601 0.000000344 19 6 -0.000000036 0.000000508 0.000000404 20 6 -0.000000161 0.000000246 0.000000129 21 6 -0.000000038 -0.000000030 -0.000000002 22 6 0.000000025 -0.000000002 -0.000000070 23 6 0.000000023 -0.000000137 -0.000000126 24 6 0.000000226 -0.000000163 -0.000000013 25 6 0.000000458 -0.000000239 0.000000103 26 6 0.000000475 -0.000000301 0.000000027 27 6 0.000000686 -0.000000333 0.000000133 28 6 0.000000884 -0.000000349 0.000000245 29 6 0.000000862 -0.000000296 0.000000306 30 6 0.000000657 -0.000000226 0.000000232 31 6 0.000001120 -0.000000444 0.000000265 32 1 -0.000000721 0.000000106 -0.000000376 33 1 -0.000000736 -0.000000041 -0.000000524 34 1 -0.000000607 0.000000449 0.000000030 35 1 -0.000000336 0.000000768 0.000000480 36 1 0.000000140 -0.000000029 0.000000052 37 1 -0.000000022 -0.000000180 -0.000000183 38 1 0.000000325 -0.000000291 -0.000000068 39 1 0.000000695 -0.000000400 0.000000064 40 1 0.000001030 -0.000000303 0.000000395 41 1 0.000000650 -0.000000183 0.000000254 42 1 -0.000000095 -0.000000165 -0.000000207 43 1 -0.000000258 -0.000000235 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000017 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 DE= 1.96D-11 DEPred=-1.89D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00069 0.00338 0.00414 0.00512 0.00844 Eigenvalues --- 0.01209 0.01467 0.01486 0.01620 0.01737 Eigenvalues --- 0.01759 0.01803 0.01953 0.02011 0.02016 Eigenvalues --- 0.02019 0.02061 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02140 0.02161 0.02169 0.02244 Eigenvalues --- 0.02290 0.02325 0.02405 0.02442 0.02452 Eigenvalues --- 0.02513 0.03783 0.04638 0.04798 0.05483 Eigenvalues --- 0.05761 0.06396 0.06450 0.07224 0.07554 Eigenvalues --- 0.07868 0.08163 0.09485 0.12472 0.12908 Eigenvalues --- 0.14861 0.15395 0.15784 0.15904 0.15985 Eigenvalues --- 0.15995 0.16006 0.16007 0.16031 0.16112 Eigenvalues --- 0.16251 0.17309 0.19140 0.19810 0.22033 Eigenvalues --- 0.22654 0.22788 0.23060 0.23150 0.23773 Eigenvalues --- 0.23993 0.24142 0.24470 0.24552 0.24919 Eigenvalues --- 0.25079 0.25125 0.25416 0.25749 0.25926 Eigenvalues --- 0.26631 0.28175 0.31137 0.33059 0.33827 Eigenvalues --- 0.34431 0.34610 0.35028 0.35147 0.35286 Eigenvalues --- 0.35386 0.35411 0.35484 0.35573 0.35728 Eigenvalues --- 0.35919 0.36008 0.36265 0.36571 0.38855 Eigenvalues --- 0.39012 0.39836 0.40430 0.41309 0.41959 Eigenvalues --- 0.42424 0.42768 0.44146 0.44832 0.44972 Eigenvalues --- 0.45260 0.45868 0.46120 0.46130 0.47998 Eigenvalues --- 0.48250 0.49512 0.50551 0.50669 0.51030 Eigenvalues --- 0.52372 0.53123 0.53640 0.54798 0.55565 Eigenvalues --- 0.58767 0.65043 1.25681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.11704288D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.92325693D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54224 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 -0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 -0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 -0.00000 0.00000 -0.00000 -0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 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2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 -0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 -0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A64 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 -0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08804 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 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-3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 -0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 -0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00515 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 0.00001 0.00001 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09284 0.00000 0.00000 0.00006 0.00006 -3.09279 D80 0.04888 0.00000 0.00000 0.00006 0.00006 0.04893 D81 0.05835 0.00000 0.00000 0.00006 0.00006 0.05842 D82 -3.08311 0.00000 0.00000 0.00006 0.00006 -3.08305 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.333139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177813 5.329229 7.730223 2 9 0 -0.352468 7.442806 1.382447 3 9 0 2.911034 10.177850 4.807655 4 8 0 2.682622 5.922035 5.015282 5 1 0 1.733410 5.730353 4.977668 6 7 0 5.247892 6.055601 1.650993 7 7 0 4.962070 8.134393 2.519947 8 7 0 4.760492 7.181950 3.475032 9 7 0 1.860818 7.715371 8.756004 10 7 0 -0.062195 9.163208 15.993531 11 6 0 5.250027 7.406119 1.452433 12 6 0 4.932704 5.954851 2.932711 13 6 0 4.388213 7.547642 4.827112 14 6 0 2.872751 7.325374 5.117548 15 6 0 1.983342 8.111515 4.084755 16 6 0 1.174383 7.414403 3.177092 17 6 0 0.427003 8.132333 2.250371 18 6 0 0.410631 9.531594 2.233922 19 6 0 1.240643 10.206263 3.112164 20 6 0 2.017317 9.506976 3.996674 21 6 0 2.518049 7.838147 6.464916 22 6 0 2.178749 7.114526 7.595241 23 6 0 1.753534 5.487969 9.367563 24 6 0 1.629718 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095110 26 6 0 1.077172 6.424796 12.166359 27 6 0 0.734995 6.895691 13.427245 28 6 0 0.578267 8.275884 13.638743 29 6 0 0.769157 9.174214 12.574578 30 6 0 1.110780 8.693117 11.318207 31 6 0 0.224921 8.765766 14.938112 32 1 0 5.475529 7.864039 0.499097 33 1 0 4.818615 5.044440 3.501857 34 1 0 1.149739 6.332860 3.137402 35 1 0 -0.289842 10.037295 1.571067 36 1 0 2.519136 8.914713 6.591568 37 1 0 1.607333 4.609553 9.979811 38 1 0 1.197286 5.356376 12.027559 39 1 0 0.589920 6.202773 14.248211 40 1 0 0.648612 10.239213 12.738134 41 1 0 1.258517 9.380717 10.494312 42 1 0 4.640095 8.596528 4.962894 43 1 0 4.957687 6.938575 5.532860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152887 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495443 4.603904 0.969103 0.000000 6 N 6.849091 5.775854 5.693712 4.232835 4.850169 7 N 6.539726 5.478733 3.689997 4.039444 4.716360 8 N 5.311257 5.530761 3.764545 2.877029 3.678080 9 N 2.616560 7.703394 4.770348 4.228998 4.269936 10 N 9.380793 14.714884 11.618666 11.771201 11.677240 11 C 7.291270 5.603052 4.940739 4.635511 5.253767 12 C 5.567491 5.705293 5.043440 3.066113 3.803647 13 C 4.270279 5.860953 3.016691 2.363694 3.220743 14 C 3.360595 4.936276 2.869515 1.419848 1.965136 15 C 4.590030 3.633958 2.377591 2.479657 2.555327 16 C 5.107428 2.356445 3.648470 2.807292 2.527966 17 C 6.399336 1.355107 4.110263 4.197376 3.861912 18 C 7.140877 2.381253 3.646062 5.091839 4.871070 19 C 6.781608 3.628584 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850441 2.893987 2.408321 2.696361 22 C 1.790393 6.716669 4.206046 2.886540 2.994320 23 C 1.698850 8.486384 6.642857 4.471462 4.396627 24 C 2.575517 8.617274 6.099991 4.932266 4.896269 25 C 4.011059 9.847845 7.101515 6.395432 6.336179 26 C 4.700105 10.925794 8.461618 7.346302 7.251909 27 C 6.082071 12.106158 9.476552 8.689211 8.587793 28 C 6.793521 12.319784 9.329918 9.183300 9.101005 29 C 6.343185 11.380669 8.119114 8.448726 8.396606 30 C 5.032686 10.120460 6.916114 7.062326 7.026242 31 C 8.220537 13.632303 10.575223 10.610828 10.521393 32 H 8.342024 5.909593 5.522139 5.653992 6.213990 33 H 4.993398 6.081460 5.629909 2.760995 3.488120 34 H 4.812298 2.562904 4.547071 2.458646 2.022441 35 H 8.135749 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655432 37 H 2.429820 9.261901 7.710821 5.246466 5.127720 38 H 4.407864 10.957798 8.849325 7.190148 7.080130 39 H 6.765253 12.959694 10.502994 9.471283 9.352738 40 H 7.178132 11.737704 8.247110 9.078418 9.040545 41 H 4.989974 9.453934 5.975307 6.634028 6.632047 42 H 4.939250 6.251109 2.348260 3.314719 4.082156 43 H 3.891799 6.758544 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044147 6.977231 6.048249 0.000000 10 N 15.606494 14.416628 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580455 12 C 1.323743 2.218476 1.352605 6.815179 14.346693 13 C 3.612889 2.448795 1.449290 4.674618 12.128689 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689618 12.128859 16 C 4.557280 3.911112 3.605964 5.629035 12.994173 17 C 5.283280 4.543073 4.602407 6.674800 13.790448 18 C 5.985101 4.769652 5.097301 6.923819 13.772658 19 C 5.951560 4.300278 4.654834 6.200169 12.989032 20 C 5.277388 3.568792 3.633574 5.087786 12.180604 21 C 5.814067 4.650138 3.794542 2.386653 9.960318 22 C 6.773112 5.877552 4.862722 1.345164 8.930297 23 C 8.489888 8.011748 6.828857 2.312322 7.791515 24 C 8.901528 8.063342 7.018160 1.345298 6.878061 25 C 10.325225 9.372764 8.383128 2.446082 5.402306 26 C 11.318310 10.538901 9.469915 3.729639 4.841931 27 C 12.639308 11.763150 10.739325 4.874407 3.516101 28 C 13.055313 11.952630 11.044850 5.079394 2.596645 29 C 12.211041 10.943370 10.134180 4.231010 3.518594 30 C 10.840997 9.620498 8.781766 2.843137 4.843089 31 C 14.461078 13.306015 12.429082 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014696 16.505505 33 H 2.152307 3.245387 2.138468 6.594581 14.029557 34 H 4.368197 4.261530 3.724578 5.829722 13.219671 35 H 6.821054 5.666039 6.106059 7.851114 14.450720 36 H 6.326920 4.811957 4.211763 2.560583 9.753046 37 H 9.204018 8.906645 7.672795 3.347844 7.725796 38 H 11.161069 10.596493 9.443245 4.087567 5.639787 39 H 13.431615 12.664874 11.593698 5.836734 3.497938 40 H 12.711440 11.289267 10.585815 4.867914 3.501520 41 H 10.255526 8.880323 8.146699 2.481503 5.659770 42 H 4.218343 2.507035 2.056517 4.784193 12.004483 43 H 3.991586 3.241550 2.081531 4.536812 11.814137 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039182 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146052 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502860 1.484638 2.454752 22 C 6.873999 5.537897 3.568173 2.581677 3.654543 23 C 8.863072 7.192526 5.639103 4.763541 5.902869 24 C 9.067849 7.623200 5.684935 4.818056 5.814727 25 C 10.432739 9.049765 7.005342 6.189095 7.091689 26 C 11.539668 10.017297 8.129473 7.329453 8.305329 27 C 12.807895 11.342010 9.366607 8.591023 9.503616 28 C 13.080060 11.788445 9.627609 8.875747 9.658154 29 C 12.120498 10.984763 8.704397 7.965589 8.641798 30 C 10.776049 9.613623 7.361250 6.589646 7.309067 31 C 14.455583 13.198262 11.002234 10.272741 11.014330 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217285 34 H 4.561071 3.807310 3.849484 2.806214 2.180823 35 H 6.134110 6.767230 6.219678 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685359 7.907562 6.551028 5.711266 6.867081 38 H 11.509103 9.850268 8.174968 7.377831 8.443744 39 H 13.671012 12.122779 10.246600 9.478425 10.434594 40 H 12.512654 11.526297 9.154969 8.456393 9.010526 41 H 10.079026 9.078217 6.728471 5.978275 6.574091 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540783 5.715958 6.141026 5.526016 4.324298 23 C 6.509108 7.707578 8.309219 7.852093 6.713303 24 C 6.610702 7.702144 8.074545 7.452033 6.352285 25 C 7.919214 8.922288 9.174657 8.490780 7.467101 26 C 9.044097 10.082918 10.428316 9.813494 8.782224 27 C 10.272670 11.249296 11.504072 10.845112 9.869084 28 C 10.513973 11.390281 11.474965 10.722591 9.826288 29 C 9.569424 10.382285 10.353039 9.530199 8.674622 30 C 8.241171 9.110855 9.149726 8.345395 7.422197 31 C 11.876416 12.705151 12.728607 11.956579 11.112027 32 H 5.086618 5.350379 5.607455 5.499853 5.185703 33 H 4.359199 5.512491 6.416583 6.292707 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370998 8.575978 9.255127 8.866915 7.742787 38 H 9.086625 10.192776 10.675514 10.149263 9.077171 39 H 11.152547 12.153103 12.468212 11.851705 10.865046 40 H 9.983462 10.699591 10.530709 9.644215 8.878212 41 H 7.577280 8.379287 8.305162 7.428187 6.543013 42 H 4.074023 5.032237 5.119570 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752297 3.027932 2.515714 1.405306 27 C 7.248553 6.012036 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569835 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860393 9.906999 10.068038 11.413889 33 H 4.677299 5.292442 6.633095 7.236822 8.683981 34 H 3.900066 4.641357 6.316115 6.645585 8.018845 35 H 6.055598 7.136329 9.255112 8.987711 10.027573 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858776 3.505364 1.080665 2.237683 2.944951 38 H 6.232704 4.868245 2.720718 2.752448 2.169527 39 H 8.183630 6.900556 5.068103 4.663199 3.411362 40 H 6.972315 6.209214 5.929243 4.636920 3.411843 41 H 4.494661 3.793028 4.082657 2.679157 2.152291 42 H 2.708190 3.896640 6.115267 5.920245 7.114521 43 H 2.762208 3.465093 5.203441 5.370439 6.685018 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551572 13.803889 14.028652 13.026271 11.695791 33 H 9.538206 10.891116 11.453350 10.759526 9.389154 34 H 9.029717 10.313567 10.694862 9.862983 8.514570 35 H 11.277371 12.308083 12.226405 11.087996 9.938576 36 H 6.273535 7.347522 7.337420 6.239084 4.936971 37 H 2.890877 4.227552 5.280979 5.317093 4.325894 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324708 9.475647 9.584968 8.558949 7.270172 43 H 7.702316 8.952892 9.309836 8.492800 7.165706 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873936 4.171120 0.000000 34 H 12.084332 5.293167 3.905573 0.000000 35 H 13.437249 6.253931 7.399519 4.271843 0.000000 36 H 8.657390 6.852910 5.460122 4.524652 5.861398 37 H 6.615884 10.744233 7.243297 7.070908 10.186591 38 H 4.587020 12.549787 9.268167 8.943750 11.552523 39 H 2.679201 14.685608 11.606365 11.125664 13.273565 40 H 2.681504 13.369166 11.387863 10.377128 11.208250 41 H 4.603677 10.953895 8.965044 7.964006 9.080354 42 H 10.909967 4.599997 3.844975 4.543039 6.155045 43 H 10.686275 5.144260 2.780658 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630162 2.217917 0.000000 39 H 8.348692 4.668267 2.452871 0.000000 40 H 6.559987 6.341968 4.964682 4.310061 0.000000 41 H 4.127678 4.811484 4.306961 4.963678 2.478657 42 H 2.693008 7.089646 8.500648 10.409183 8.892959 43 H 3.312479 6.035278 7.669751 9.776304 9.020993 41 42 43 41 H 0.000000 42 H 6.530437 0.000000 43 H 6.653113 1.781722 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098774 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594033945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2129 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2871 1385. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 -0.000000068 -0.000000206 2 9 -0.000000674 0.000000785 0.000000282 3 9 0.000000075 0.000000079 0.000000127 4 8 -0.000000414 0.000000109 -0.000000210 5 1 -0.000000497 0.000000206 -0.000000110 6 7 -0.000000829 0.000000046 -0.000000518 7 7 -0.000000465 0.000000008 -0.000000269 8 7 -0.000000442 -0.000000034 -0.000000366 9 7 0.000000227 -0.000000077 0.000000036 10 7 0.000001285 -0.000000471 0.000000381 11 6 -0.000000663 0.000000024 -0.000000352 12 6 -0.000000686 -0.000000015 -0.000000450 13 6 -0.000000264 -0.000000104 -0.000000293 14 6 -0.000000237 0.000000065 -0.000000134 15 6 -0.000000290 0.000000232 0.000000048 16 6 -0.000000436 0.000000428 0.000000144 17 6 -0.000000465 0.000000690 0.000000267 18 6 -0.000000287 0.000000648 0.000000408 19 6 -0.000000176 0.000000345 0.000000254 20 6 -0.000000065 0.000000274 0.000000184 21 6 -0.000000015 0.000000021 -0.000000043 22 6 0.000000004 -0.000000104 -0.000000003 23 6 0.000000017 -0.000000167 -0.000000125 24 6 0.000000256 -0.000000177 0.000000016 25 6 0.000000456 -0.000000225 0.000000069 26 6 0.000000464 -0.000000298 0.000000047 27 6 0.000000669 -0.000000362 0.000000102 28 6 0.000000884 -0.000000351 0.000000261 29 6 0.000000890 -0.000000294 0.000000303 30 6 0.000000671 -0.000000221 0.000000209 31 6 0.000001096 -0.000000412 0.000000340 32 1 -0.000000724 0.000000102 -0.000000363 33 1 -0.000000732 -0.000000079 -0.000000525 34 1 -0.000000609 0.000000441 0.000000008 35 1 -0.000000291 0.000000752 0.000000512 36 1 0.000000132 -0.000000010 0.000000080 37 1 -0.000000025 -0.000000193 -0.000000179 38 1 0.000000303 -0.000000309 -0.000000073 39 1 0.000000684 -0.000000410 0.000000070 40 1 0.000001039 -0.000000279 0.000000401 41 1 0.000000665 -0.000000179 0.000000256 42 1 -0.000000102 -0.000000159 -0.000000208 43 1 -0.000000242 -0.000000259 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000017 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= 5.91D-12 DEPred=-5.33D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00069 0.00343 0.00414 0.00502 0.00851 Eigenvalues --- 0.01215 0.01467 0.01486 0.01620 0.01737 Eigenvalues --- 0.01759 0.01804 0.01954 0.02013 0.02018 Eigenvalues --- 0.02019 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02244 Eigenvalues --- 0.02277 0.02325 0.02405 0.02443 0.02453 Eigenvalues --- 0.02514 0.03778 0.04646 0.04796 0.05483 Eigenvalues --- 0.05764 0.06397 0.06474 0.07224 0.07567 Eigenvalues --- 0.07867 0.08162 0.09489 0.12484 0.12891 Eigenvalues --- 0.14831 0.15424 0.15786 0.15904 0.15986 Eigenvalues --- 0.15995 0.16006 0.16007 0.16031 0.16113 Eigenvalues --- 0.16255 0.17296 0.19133 0.19852 0.22034 Eigenvalues --- 0.22665 0.22786 0.23059 0.23128 0.23773 Eigenvalues --- 0.23990 0.24142 0.24467 0.24547 0.24918 Eigenvalues --- 0.25081 0.25127 0.25416 0.25742 0.25909 Eigenvalues --- 0.26632 0.28181 0.31154 0.33068 0.33835 Eigenvalues --- 0.34429 0.34606 0.35029 0.35151 0.35287 Eigenvalues --- 0.35386 0.35412 0.35483 0.35573 0.35725 Eigenvalues --- 0.35919 0.36004 0.36255 0.36564 0.38859 Eigenvalues --- 0.39022 0.39824 0.40408 0.41304 0.41959 Eigenvalues --- 0.42396 0.42699 0.44149 0.44830 0.44971 Eigenvalues --- 0.45258 0.45864 0.46112 0.46124 0.48009 Eigenvalues --- 0.48272 0.49523 0.50524 0.50669 0.51004 Eigenvalues --- 0.52373 0.53127 0.53610 0.54797 0.55558 Eigenvalues --- 0.58787 0.65099 1.25671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.24320719D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.94732046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54224 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 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2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08804 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04625 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.09279 -0.00000 0.00000 -0.00007 -0.00007 -3.09286 D80 0.04893 -0.00000 0.00000 -0.00007 -0.00007 0.04886 D81 0.05842 -0.00000 0.00000 -0.00007 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-3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.038376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177837 5.329228 7.730228 2 9 0 -0.352474 7.442770 1.382459 3 9 0 2.911013 10.177852 4.807652 4 8 0 2.682643 5.922034 5.015286 5 1 0 1.733433 5.730343 4.977673 6 7 0 5.247895 6.055621 1.650986 7 7 0 4.962063 8.134411 2.519940 8 7 0 4.760495 7.181967 3.475027 9 7 0 1.860825 7.715369 8.756006 10 7 0 -0.062204 9.163215 15.993525 11 6 0 5.250021 7.406139 1.452426 12 6 0 4.932713 5.954870 2.932705 13 6 0 4.388218 7.547658 4.827107 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983339 8.111506 4.084758 16 6 0 1.174384 7.414385 3.177099 17 6 0 0.426992 8.132306 2.250380 18 6 0 0.410606 9.531567 2.233930 19 6 0 1.240615 10.206245 3.112168 20 6 0 2.017300 9.506967 3.996676 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178762 7.114525 7.595244 23 6 0 1.753552 5.487968 9.367566 24 6 0 1.629726 6.834934 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077092 6.424791 12.166341 27 6 0 0.734912 6.895688 13.427225 28 6 0 0.578263 8.275888 13.638739 29 6 0 0.769234 9.174221 12.574593 30 6 0 1.110859 8.693122 11.318223 31 6 0 0.224914 8.765771 14.938108 32 1 0 5.475516 7.864060 0.499089 33 1 0 4.818632 5.044458 3.501852 34 1 0 1.149751 6.332841 3.137410 35 1 0 -0.289874 10.037260 1.571076 36 1 0 2.519135 8.914713 6.591569 37 1 0 1.607361 4.609551 9.979816 38 1 0 1.197138 5.356365 12.027527 39 1 0 0.589772 6.202767 14.248176 40 1 0 0.648749 10.239226 12.738162 41 1 0 1.258658 9.380726 10.494343 42 1 0 4.640090 8.596547 4.962887 43 1 0 4.957700 6.938597 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152880 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775849 5.693711 4.232833 4.850165 7 N 6.539730 5.478735 3.689997 4.039445 4.716360 8 N 5.311262 5.530760 3.764545 2.877029 3.678079 9 N 2.616559 7.703388 4.770347 4.228998 4.269936 10 N 9.380795 14.714871 11.618660 11.771201 11.677239 11 C 7.291274 5.603052 4.940738 4.635511 5.253765 12 C 5.567494 5.705288 5.043439 3.066111 3.803643 13 C 4.270284 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479657 2.555326 16 C 5.107423 2.356445 3.648470 2.807291 2.527963 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781604 3.628583 2.380274 4.904668 4.874082 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790392 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932266 4.896267 25 C 4.011060 9.847833 7.101513 6.395432 6.336177 26 C 4.700106 10.925751 8.461621 7.346302 7.251895 27 C 6.082072 12.106118 9.476552 8.689211 8.587782 28 C 6.793522 12.319771 9.329914 9.183300 9.101005 29 C 6.343186 11.380686 8.119104 8.448727 8.396616 30 C 5.032687 10.120481 6.916105 7.062327 7.026253 31 C 8.220539 13.632289 10.575217 10.610828 10.521393 32 H 8.342028 5.909594 5.522139 5.653993 6.213988 33 H 4.993401 6.081453 5.629907 2.760991 3.488114 34 H 4.812294 2.562903 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127719 38 H 4.407866 10.957730 8.849333 7.190149 7.080107 39 H 6.765255 12.959634 10.502997 9.471282 9.352720 40 H 7.178132 11.737742 8.247096 9.078419 9.040561 41 H 4.989975 9.453985 5.975293 6.634029 6.632069 42 H 4.939255 6.251109 2.348261 3.314719 4.082156 43 H 3.891807 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430351 2.506391 3.796639 11.413961 15 C 4.561495 3.364815 2.991389 4.689615 12.128853 16 C 4.557275 3.911114 3.605963 5.629031 12.994165 17 C 5.283275 4.543075 4.602406 6.674794 13.790436 18 C 5.985097 4.769655 5.097300 6.923813 13.772643 19 C 5.951557 4.300280 4.654834 6.200164 12.989019 20 C 5.277385 3.568793 3.633574 5.087782 12.180595 21 C 5.814066 4.650139 3.794542 2.386653 9.960316 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011753 6.828863 2.312322 7.791517 24 C 8.901532 8.063347 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318330 10.538921 9.469938 3.729640 4.841931 27 C 12.639325 11.763167 10.739345 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079393 2.596645 29 C 12.211031 10.943357 10.134167 4.231008 3.518594 30 C 10.840985 9.620484 8.781752 2.843134 4.843089 31 C 14.461081 13.306016 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014698 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368191 4.261532 3.724577 5.829720 13.219665 35 H 6.821050 5.666041 6.106058 7.851108 14.450703 36 H 6.326919 4.811957 4.211762 2.560582 9.753042 37 H 9.204022 8.906650 7.672800 3.347844 7.725801 38 H 11.161102 10.596528 9.443283 4.087570 5.639786 39 H 13.431641 12.664900 11.593727 5.836735 3.497938 40 H 12.711419 11.289241 10.585790 4.867910 3.501520 41 H 10.255501 8.880293 8.146668 2.481498 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991587 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831072 2.579234 1.573445 0.000000 16 C 4.425538 4.039177 3.615109 2.580262 1.401510 17 C 4.942231 5.050575 4.761580 3.854034 2.405741 18 C 5.343045 5.807796 5.146053 4.386883 2.813472 19 C 5.164366 5.633648 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874001 5.537898 3.568176 2.581677 3.654541 23 C 8.863077 7.192531 5.639110 4.763542 5.902866 24 C 9.067853 7.623205 5.684941 4.818056 5.814724 25 C 10.432742 9.049769 7.005348 6.189095 7.091685 26 C 11.539686 10.017319 8.129498 7.329456 8.305316 27 C 12.807911 11.342029 9.366629 8.591026 9.503603 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120485 10.984752 8.704383 7.965585 8.641800 30 C 10.776036 9.613610 7.361233 6.589641 7.309071 31 C 14.455584 13.198266 11.002237 10.272740 11.014323 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217280 34 H 4.561069 3.807305 3.849484 2.806214 2.180823 35 H 6.134111 6.767227 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551034 5.711267 6.867078 38 H 11.509135 9.850305 8.175011 7.377838 8.443725 39 H 13.671037 12.122808 10.246632 9.478429 10.434577 40 H 12.512631 11.526276 9.154941 8.456387 9.010534 41 H 10.078999 9.078190 6.728435 5.978268 6.574105 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540781 5.715955 6.141022 5.526013 4.324297 23 C 6.509101 7.707570 8.309210 7.852086 6.713299 24 C 6.610695 7.702136 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490771 7.467095 26 C 9.044071 10.082883 10.428281 9.813470 8.782211 27 C 10.272646 11.249262 11.504038 10.845088 9.869071 28 C 10.513965 11.390269 11.474952 10.722579 9.826280 29 C 9.569433 10.382297 10.353049 9.530203 8.674621 30 C 8.241183 9.110871 9.149740 8.345402 7.422199 31 C 11.876408 12.705139 12.728592 11.956566 11.112019 32 H 5.086618 5.350380 5.607456 5.499854 5.185702 33 H 4.359193 5.512484 6.416577 6.292703 5.292098 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708520 37 H 7.370991 8.575970 9.255119 8.866909 7.742784 38 H 9.086585 10.192722 10.675462 10.149230 9.077155 39 H 11.152512 12.153055 12.468165 11.851672 10.865028 40 H 9.983483 10.699620 10.530735 9.644229 8.878216 41 H 7.577311 8.379328 8.305201 7.428211 6.543023 42 H 4.074023 5.032236 5.119570 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012038 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984212 3.769657 2.428698 30 C 5.125013 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860395 9.907004 10.068041 11.413892 33 H 4.677297 5.292443 6.633100 7.236827 8.683987 34 H 3.900066 4.641355 6.316110 6.645579 8.018839 35 H 6.055597 7.136325 9.255102 8.987701 10.027560 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237684 2.944954 38 H 6.232711 4.868249 2.720718 2.752449 2.169527 39 H 8.183634 6.900558 5.068104 4.663199 3.411362 40 H 6.972308 6.209211 5.929246 4.636920 3.411843 41 H 4.494652 3.793024 4.082660 2.679156 2.152291 42 H 2.708190 3.896643 6.115273 5.920251 7.114526 43 H 2.762208 3.465097 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551589 13.803904 14.028653 13.026258 11.695779 33 H 9.538229 10.891136 11.453356 10.759517 9.389142 34 H 9.029692 10.313544 10.694857 9.862995 8.514585 35 H 11.277329 12.308043 12.226389 11.088008 9.938593 36 H 6.273538 7.347523 7.337417 6.239076 4.936963 37 H 2.890878 4.227555 5.280984 5.317099 4.325900 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324736 9.475672 9.584972 8.558931 7.270151 43 H 7.702354 8.952925 9.309844 8.492782 7.165685 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084326 5.293166 3.905565 0.000000 35 H 13.437233 6.253933 7.399514 4.271843 0.000000 36 H 8.657386 6.852910 5.460120 4.524654 5.861399 37 H 6.615889 10.744237 7.243302 7.070902 10.186581 38 H 4.587020 12.549818 9.268206 8.943709 11.552461 39 H 2.679201 14.685632 11.606396 11.125629 13.273507 40 H 2.681504 13.369143 11.387843 10.377152 11.208283 41 H 4.603677 10.953869 8.965018 7.964039 9.080400 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686282 5.144260 2.780661 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630170 2.217913 0.000000 39 H 8.348696 4.668268 2.452870 0.000000 40 H 6.559975 6.341975 4.964681 4.310061 0.000000 41 H 4.127664 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500696 10.409220 8.892924 43 H 3.312478 6.035287 7.669815 9.776353 9.020957 41 42 43 41 H 0.000000 42 H 6.530392 0.000000 43 H 6.653065 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595699793 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000064 -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 3.55D-15 for 3096. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3222 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3096. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 947 578. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000205 -0.000000101 -0.000000161 2 9 -0.000000663 0.000000795 0.000000304 3 9 0.000000214 0.000000143 0.000000224 4 8 -0.000000522 0.000000076 -0.000000192 5 1 -0.000000386 0.000000231 -0.000000087 6 7 -0.000000790 0.000000044 -0.000000441 7 7 -0.000000436 -0.000000058 -0.000000321 8 7 -0.000000496 -0.000000037 -0.000000253 9 7 0.000000247 -0.000000165 0.000000047 10 7 0.000001271 -0.000000457 0.000000418 11 6 -0.000000677 0.000000113 -0.000000466 12 6 -0.000000681 -0.000000060 -0.000000517 13 6 -0.000000245 -0.000000169 -0.000000258 14 6 -0.000000175 0.000000050 -0.000000115 15 6 -0.000000242 0.000000265 0.000000119 16 6 -0.000000508 0.000000480 0.000000038 17 6 -0.000000501 0.000000523 0.000000195 18 6 -0.000000285 0.000000643 0.000000360 19 6 -0.000000037 0.000000467 0.000000395 20 6 -0.000000308 0.000000205 0.000000031 21 6 -0.000000047 -0.000000041 -0.000000019 22 6 0.000000012 0.000000024 -0.000000061 23 6 0.000000018 -0.000000112 -0.000000100 24 6 0.000000207 -0.000000191 -0.000000027 25 6 0.000000457 -0.000000253 0.000000126 26 6 0.000000487 -0.000000310 -0.000000028 27 6 0.000000693 -0.000000402 0.000000145 28 6 0.000000884 -0.000000358 0.000000243 29 6 0.000000867 -0.000000237 0.000000249 30 6 0.000000671 -0.000000253 0.000000205 31 6 0.000001099 -0.000000416 0.000000348 32 1 -0.000000723 0.000000106 -0.000000370 33 1 -0.000000738 -0.000000030 -0.000000515 34 1 -0.000000605 0.000000462 0.000000050 35 1 -0.000000333 0.000000744 0.000000495 36 1 0.000000147 -0.000000011 0.000000040 37 1 -0.000000016 -0.000000162 -0.000000195 38 1 0.000000326 -0.000000272 -0.000000062 39 1 0.000000691 -0.000000396 0.000000070 40 1 0.000001028 -0.000000298 0.000000402 41 1 0.000000648 -0.000000185 0.000000260 42 1 -0.000000086 -0.000000169 -0.000000200 43 1 -0.000000262 -0.000000228 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000401 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 0.000000025 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 17 18 19 20 21 107 DE= -9.09D-13 DEPred=-8.04D-12 R= 1.13D-01 Trust test= 1.13D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00068 0.00341 0.00415 0.00512 0.00848 Eigenvalues --- 0.01209 0.01467 0.01487 0.01621 0.01737 Eigenvalues --- 0.01759 0.01804 0.01954 0.02012 0.02016 Eigenvalues --- 0.02019 0.02060 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02139 0.02161 0.02169 0.02244 Eigenvalues --- 0.02289 0.02326 0.02406 0.02444 0.02453 Eigenvalues --- 0.02517 0.03784 0.04658 0.04794 0.05486 Eigenvalues --- 0.05760 0.06402 0.06451 0.07216 0.07548 Eigenvalues --- 0.07875 0.08162 0.09484 0.12454 0.12889 Eigenvalues --- 0.14856 0.15400 0.15785 0.15904 0.15985 Eigenvalues --- 0.15995 0.16006 0.16007 0.16030 0.16114 Eigenvalues --- 0.16245 0.17308 0.19157 0.19829 0.22032 Eigenvalues --- 0.22648 0.22788 0.23058 0.23145 0.23774 Eigenvalues --- 0.23994 0.24143 0.24475 0.24552 0.24919 Eigenvalues --- 0.25079 0.25128 0.25417 0.25747 0.25922 Eigenvalues --- 0.26634 0.28177 0.31141 0.33059 0.33843 Eigenvalues --- 0.34427 0.34607 0.35028 0.35146 0.35283 Eigenvalues --- 0.35386 0.35412 0.35483 0.35573 0.35725 Eigenvalues --- 0.35921 0.36011 0.36239 0.36572 0.38855 Eigenvalues --- 0.39024 0.39811 0.40404 0.41310 0.41958 Eigenvalues --- 0.42395 0.42746 0.44143 0.44857 0.44971 Eigenvalues --- 0.45255 0.45865 0.46119 0.46124 0.47990 Eigenvalues --- 0.48289 0.49530 0.50503 0.50660 0.50980 Eigenvalues --- 0.52359 0.53129 0.53621 0.54797 0.55553 Eigenvalues --- 0.58765 0.65063 1.25674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.50324658D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.78897645D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R46 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78508 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 0.00000 0.00000 2.25967 A8 1.96456 0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14142 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 -0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 -0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 -0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 0.00000 0.00000 2.06394 A34 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A35 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 -0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 -0.00000 0.00000 -0.00000 -0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08805 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00001 -0.00001 3.13609 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D15 -3.13414 0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 0.00000 0.00000 -0.02132 D20 1.79297 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 -0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84817 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77351 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 0.00000 0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 0.00000 0.00000 1.11118 D35 -0.95192 0.00000 0.00000 0.00000 0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 0.00000 0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 0.00000 0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 0.00000 0.00000 0.00000 0.00000 1.99485 D42 -1.09380 0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 0.00000 0.00000 -2.18464 D44 1.00990 0.00000 0.00000 0.00000 0.00000 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0.00007 0.05841 D82 -3.08312 0.00000 0.00000 0.00006 0.00006 -3.08306 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00001 -0.00001 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.500348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177815 5.329229 7.730224 2 9 0 -0.352470 7.442802 1.382450 3 9 0 2.911033 10.177850 4.807655 4 8 0 2.682625 5.922035 5.015282 5 1 0 1.733414 5.730351 4.977669 6 7 0 5.247893 6.055603 1.650991 7 7 0 4.962069 8.134395 2.519945 8 7 0 4.760493 7.181951 3.475031 9 7 0 1.860819 7.715371 8.756004 10 7 0 -0.062197 9.163209 15.993530 11 6 0 5.250026 7.406121 1.452431 12 6 0 4.932706 5.954853 2.932710 13 6 0 4.388214 7.547644 4.827111 14 6 0 2.872753 7.325374 5.117549 15 6 0 1.983342 8.111514 4.084755 16 6 0 1.174383 7.414401 3.177094 17 6 0 0.427001 8.132330 2.250373 18 6 0 0.410627 9.531591 2.233925 19 6 0 1.240640 10.206261 3.112166 20 6 0 2.017316 9.506975 3.996675 21 6 0 2.518051 7.838147 6.464916 22 6 0 2.178751 7.114526 7.595241 23 6 0 1.753535 5.487969 9.367563 24 6 0 1.629719 6.834936 9.746587 25 6 0 1.268528 7.314005 11.095109 26 6 0 1.077162 6.424796 12.166357 27 6 0 0.734985 6.895691 13.427242 28 6 0 0.578266 8.275885 13.638742 29 6 0 0.769166 9.174215 12.574579 30 6 0 1.110789 8.693118 11.318208 31 6 0 0.224920 8.765767 14.938111 32 1 0 5.475526 7.864042 0.499095 33 1 0 4.818619 5.044442 3.501856 34 1 0 1.149740 6.332858 3.137404 35 1 0 -0.289847 10.037291 1.571070 36 1 0 2.519137 8.914712 6.591568 37 1 0 1.607335 4.609553 9.979811 38 1 0 1.197269 5.356375 12.027555 39 1 0 0.589903 6.202773 14.248207 40 1 0 0.648627 10.239215 12.738137 41 1 0 1.258533 9.380718 10.494315 42 1 0 4.640095 8.596530 4.962893 43 1 0 4.957689 6.938577 5.532859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152885 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816904 4.495443 4.603905 0.969103 0.000000 6 N 6.849092 5.775855 5.693712 4.232835 4.850169 7 N 6.539726 5.478733 3.689996 4.039444 4.716359 8 N 5.311258 5.530762 3.764545 2.877029 3.678080 9 N 2.616560 7.703392 4.770348 4.228998 4.269936 10 N 9.380794 14.714881 11.618665 11.771201 11.677239 11 C 7.291271 5.603053 4.940738 4.635511 5.253767 12 C 5.567492 5.705295 5.043440 3.066113 3.803647 13 C 4.270280 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590029 3.633958 2.377591 2.479657 2.555327 16 C 5.107427 2.356445 3.648470 2.807292 2.527966 17 C 6.399335 1.355107 4.110263 4.197376 3.861911 18 C 7.140876 2.381253 3.646062 5.091839 4.871070 19 C 6.781607 3.628583 2.380274 4.904668 4.874084 20 C 5.605239 4.087892 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716668 4.206047 2.886540 2.994319 23 C 1.698850 8.486381 6.642857 4.471462 4.396626 24 C 2.575517 8.617272 6.099991 4.932266 4.896268 25 C 4.011059 9.847842 7.101515 6.395432 6.336178 26 C 4.700105 10.925788 8.461619 7.346302 7.251907 27 C 6.082071 12.106152 9.476552 8.689211 8.587791 28 C 6.793521 12.319781 9.329918 9.183300 9.101005 29 C 6.343185 11.380669 8.119113 8.448726 8.396607 30 C 5.032686 10.120460 6.916113 7.062326 7.026243 31 C 8.220538 13.632299 10.575223 10.610828 10.521393 32 H 8.342025 5.909593 5.522139 5.653992 6.213989 33 H 4.993400 6.081462 5.629909 2.760995 3.488121 34 H 4.812297 2.562904 4.547071 2.458646 2.022441 35 H 8.135747 2.602090 4.554215 6.134617 5.852199 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261899 7.710821 5.246466 5.127720 38 H 4.407864 10.957789 8.849326 7.190148 7.080127 39 H 6.765253 12.959685 10.502995 9.471283 9.352736 40 H 7.178132 11.737706 8.247108 9.078419 9.040546 41 H 4.989974 9.453938 5.975306 6.634028 6.632049 42 H 4.939251 6.251109 2.348261 3.314719 4.082156 43 H 3.891800 6.758545 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271156 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606495 14.416629 13.560845 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057576 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346694 13 C 3.612889 2.448795 1.449290 4.674619 12.128690 14 C 4.389832 3.430349 2.506391 3.796639 11.413962 15 C 4.561499 3.364813 2.991390 4.689617 12.128858 16 C 4.557280 3.911112 3.605964 5.629034 12.994171 17 C 5.283281 4.543073 4.602408 6.674798 13.790445 18 C 5.985102 4.769652 5.097301 6.923817 13.772654 19 C 5.951560 4.300278 4.654834 6.200167 12.989029 20 C 5.277388 3.568792 3.633575 5.087785 12.180602 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877552 4.862723 1.345164 8.930297 23 C 8.489890 8.011749 6.828858 2.312322 7.791515 24 C 8.901529 8.063343 7.018161 1.345298 6.878061 25 C 10.325226 9.372765 8.383129 2.446082 5.402306 26 C 11.318313 10.538903 9.469919 3.729639 4.841931 27 C 12.639311 11.763152 10.739328 4.874407 3.516101 28 C 13.055314 11.952631 11.044851 5.079394 2.596645 29 C 12.211041 10.943369 10.134179 4.231010 3.518594 30 C 10.840996 9.620497 8.781765 2.843136 4.843089 31 C 14.461079 13.306016 12.429083 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594582 14.029559 34 H 4.368197 4.261530 3.724579 5.829721 13.219670 35 H 6.821055 5.666039 6.106059 7.851112 14.450716 36 H 6.326920 4.811957 4.211762 2.560583 9.753046 37 H 9.204019 8.906646 7.672796 3.347844 7.725796 38 H 11.161073 10.596498 9.443250 4.087567 5.639787 39 H 13.431618 12.664877 11.593702 5.836734 3.497938 40 H 12.711438 11.289264 10.585813 4.867913 3.501520 41 H 10.255523 8.880319 8.146695 2.481502 5.659770 42 H 4.218343 2.507036 2.056517 4.784194 12.004484 43 H 3.991586 3.241550 2.081531 4.536814 11.814139 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300796 1.558968 0.000000 15 C 4.254166 3.831076 2.579235 1.573445 0.000000 16 C 4.425539 4.039183 3.615110 2.580262 1.401510 17 C 4.942232 5.050581 4.761580 3.854034 2.405741 18 C 5.343045 5.807801 5.146053 4.386883 2.813472 19 C 5.164366 5.633651 4.462791 3.871029 2.426005 20 C 4.619218 4.716894 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568174 2.581677 3.654542 23 C 8.863073 7.192527 5.639105 4.763542 5.902868 24 C 9.067850 7.623202 5.684936 4.818056 5.814726 25 C 10.432739 9.049766 7.005344 6.189095 7.091688 26 C 11.539670 10.017301 8.129477 7.329453 8.305327 27 C 12.807897 11.342013 9.366610 8.591024 9.503614 28 C 13.080061 11.788446 9.627610 8.875747 9.658153 29 C 12.120497 10.984762 8.704396 7.965588 8.641798 30 C 10.776047 9.613622 7.361248 6.589645 7.309067 31 C 14.455583 13.198264 11.002235 10.272741 11.014328 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405805 4.217286 34 H 4.561071 3.807311 3.849485 2.806214 2.180823 35 H 6.134111 6.767232 6.219679 5.471201 3.898028 36 H 6.012016 5.288982 2.911295 2.196310 2.686320 37 H 9.685360 7.907564 6.551030 5.711267 6.867081 38 H 11.509107 9.850273 8.174974 7.377832 8.443742 39 H 13.671015 12.122784 10.246604 9.478426 10.434592 40 H 12.512651 11.526296 9.154966 8.456392 9.010526 41 H 10.079023 9.078214 6.728467 5.978274 6.574092 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021247 22 C 4.540782 5.715957 6.141024 5.526015 4.324298 23 C 6.509106 7.707576 8.309217 7.852091 6.713302 24 C 6.610700 7.702142 8.074543 7.452031 6.352284 25 C 7.919212 8.922286 9.174654 8.490778 7.467099 26 C 9.044093 10.082912 10.428310 9.813490 8.782222 27 C 10.272666 11.249290 11.504066 10.845108 9.869082 28 C 10.513971 11.390278 11.474962 10.722588 9.826286 29 C 9.569424 10.382285 10.353039 9.530198 8.674621 30 C 8.241172 9.110856 9.149726 8.345394 7.422197 31 C 11.876414 12.705148 12.728603 11.956576 11.112025 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359201 5.512492 6.416584 6.292708 5.292102 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406293 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708518 37 H 7.370996 8.575976 9.255125 8.866914 7.742787 38 H 9.086620 10.192769 10.675506 10.149258 9.077169 39 H 11.152542 12.153096 12.468205 11.851700 10.865043 40 H 9.983463 10.699592 10.530710 9.644215 8.878212 41 H 7.577283 8.379290 8.305165 7.428188 6.543013 42 H 4.074024 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048152 4.752297 3.027932 2.515714 1.405306 27 C 7.248554 6.012037 4.415894 3.788332 2.428682 28 C 7.444337 6.358790 5.234186 4.281443 2.805662 29 C 6.493971 5.569834 4.984209 3.769657 2.428698 30 C 5.125018 4.182461 3.806720 2.488397 1.405919 31 C 8.826889 7.775718 6.641659 5.714323 4.238560 32 H 6.658705 7.860394 9.907000 10.068038 11.413890 33 H 4.677299 5.292443 6.633097 7.236824 8.683983 34 H 3.900065 4.641356 6.316114 6.645583 8.018843 35 H 6.055597 7.136327 9.255109 8.987708 10.027569 36 H 1.083990 2.088993 4.476032 3.882097 4.940463 37 H 4.858777 3.505364 1.080665 2.237683 2.944951 38 H 6.232705 4.868245 2.720718 2.752448 2.169527 39 H 8.183631 6.900557 5.068103 4.663199 3.411362 40 H 6.972314 6.209214 5.929244 4.636920 3.411843 41 H 4.494660 3.793027 4.082657 2.679157 2.152291 42 H 2.708190 3.896641 6.115268 5.920246 7.114522 43 H 2.762208 3.465094 5.203443 5.370441 6.685020 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551575 13.803891 14.028652 13.026269 11.695790 33 H 9.538210 10.891119 11.453352 10.759526 9.389153 34 H 9.029713 10.313563 10.694861 9.862983 8.514571 35 H 11.277364 12.308077 12.226401 11.087995 9.938576 36 H 6.273535 7.347522 7.337420 6.239083 4.936970 37 H 2.890877 4.227553 5.280980 5.317094 4.325895 38 H 1.084073 2.131273 3.391552 3.880517 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324711 9.475651 9.584969 8.558948 7.270170 43 H 7.702322 8.952897 9.309838 8.492799 7.165705 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873938 4.171120 0.000000 34 H 12.084331 5.293167 3.905575 0.000000 35 H 13.437245 6.253932 7.399520 4.271843 0.000000 36 H 8.657390 6.852910 5.460122 4.524652 5.861397 37 H 6.615884 10.744234 7.243299 7.070906 10.186588 38 H 4.587020 12.549791 9.268173 8.943745 11.552514 39 H 2.679201 14.685612 11.606370 11.125659 13.273556 40 H 2.681504 13.369164 11.387861 10.377130 11.208251 41 H 4.603677 10.953892 8.965042 7.964009 9.080357 42 H 10.909968 4.599997 3.844974 4.543039 6.155045 43 H 10.686276 5.144260 2.780658 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630163 2.217916 0.000000 39 H 8.348693 4.668267 2.452871 0.000000 40 H 6.559986 6.341969 4.964682 4.310061 0.000000 41 H 4.127677 4.811485 4.306961 4.963678 2.478657 42 H 2.693008 7.089647 8.500654 10.409188 8.892955 43 H 3.312479 6.035280 7.669759 9.776311 9.020990 41 42 43 41 H 0.000000 42 H 6.530432 0.000000 43 H 6.653109 1.781722 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546332 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4593959223 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000057 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2819 1278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2851 1272. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 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 -0.000000197 -0.000000062 -0.000000180 2 9 -0.000000678 0.000000777 0.000000271 3 9 0.000000024 0.000000044 0.000000089 4 8 -0.000000415 0.000000098 -0.000000214 5 1 -0.000000492 0.000000214 -0.000000112 6 7 -0.000000836 0.000000034 -0.000000498 7 7 -0.000000459 0.000000050 -0.000000273 8 7 -0.000000440 -0.000000062 -0.000000385 9 7 0.000000214 -0.000000112 0.000000073 10 7 0.000001286 -0.000000472 0.000000377 11 6 -0.000000666 0.000000017 -0.000000343 12 6 -0.000000685 -0.000000029 -0.000000454 13 6 -0.000000256 -0.000000089 -0.000000274 14 6 -0.000000263 0.000000028 -0.000000110 15 6 -0.000000268 0.000000275 0.000000059 16 6 -0.000000450 0.000000414 0.000000122 17 6 -0.000000486 0.000000613 0.000000267 18 6 -0.000000325 0.000000599 0.000000362 19 6 -0.000000109 0.000000480 0.000000332 20 6 0.000000007 0.000000275 0.000000228 21 6 -0.000000018 0.000000028 -0.000000010 22 6 0.000000019 -0.000000102 -0.000000030 23 6 0.000000022 -0.000000138 -0.000000141 24 6 0.000000270 -0.000000168 -0.000000001 25 6 0.000000455 -0.000000231 0.000000062 26 6 0.000000469 -0.000000279 0.000000026 27 6 0.000000675 -0.000000385 0.000000089 28 6 0.000000894 -0.000000357 0.000000221 29 6 0.000000894 -0.000000284 0.000000285 30 6 0.000000669 -0.000000246 0.000000217 31 6 0.000001084 -0.000000397 0.000000383 32 1 -0.000000724 0.000000105 -0.000000366 33 1 -0.000000731 -0.000000069 -0.000000532 34 1 -0.000000610 0.000000434 0.000000006 35 1 -0.000000314 0.000000774 0.000000485 36 1 0.000000131 -0.000000021 0.000000078 37 1 -0.000000023 -0.000000177 -0.000000194 38 1 0.000000302 -0.000000300 -0.000000066 39 1 0.000000683 -0.000000408 0.000000079 40 1 0.000001037 -0.000000281 0.000000407 41 1 0.000000662 -0.000000178 0.000000261 42 1 -0.000000106 -0.000000156 -0.000000212 43 1 -0.000000244 -0.000000258 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000400 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 0.000000015 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -5.18D-11 DEPred=-6.50D-12 R= 7.98D+00 Trust test= 7.98D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00342 0.00415 0.00500 0.00854 Eigenvalues --- 0.01214 0.01467 0.01487 0.01620 0.01737 Eigenvalues --- 0.01759 0.01805 0.01954 0.02012 0.02018 Eigenvalues --- 0.02019 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02137 0.02161 0.02169 0.02244 Eigenvalues --- 0.02280 0.02325 0.02406 0.02445 0.02454 Eigenvalues --- 0.02516 0.03777 0.04671 0.04793 0.05484 Eigenvalues --- 0.05763 0.06407 0.06473 0.07249 0.07567 Eigenvalues --- 0.07872 0.08163 0.09488 0.12493 0.12894 Eigenvalues --- 0.14831 0.15430 0.15784 0.15904 0.15986 Eigenvalues --- 0.15995 0.16005 0.16007 0.16031 0.16115 Eigenvalues --- 0.16253 0.17303 0.19133 0.19886 0.22033 Eigenvalues --- 0.22659 0.22787 0.23057 0.23141 0.23774 Eigenvalues --- 0.23990 0.24143 0.24470 0.24545 0.24918 Eigenvalues --- 0.25081 0.25132 0.25419 0.25743 0.25910 Eigenvalues --- 0.26634 0.28191 0.31167 0.33058 0.33861 Eigenvalues --- 0.34428 0.34606 0.35028 0.35149 0.35285 Eigenvalues --- 0.35386 0.35412 0.35480 0.35572 0.35721 Eigenvalues --- 0.35922 0.36008 0.36261 0.36584 0.38843 Eigenvalues --- 0.39026 0.39835 0.40375 0.41316 0.41958 Eigenvalues --- 0.42387 0.42744 0.44145 0.44851 0.44971 Eigenvalues --- 0.45257 0.45865 0.46121 0.46128 0.48017 Eigenvalues --- 0.48258 0.49522 0.50476 0.50666 0.50975 Eigenvalues --- 0.52361 0.53121 0.53610 0.54798 0.55547 Eigenvalues --- 0.58789 0.65149 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.92468157D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.88254174D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 0.00000 0.00000 0.00000 2.97338 R22 2.80556 0.00000 0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 -0.00000 0.00000 -0.00000 -0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 0.00000 0.00000 2.04216 R35 2.78917 -0.00000 0.00000 0.00000 0.00000 2.78917 R36 2.65564 -0.00000 0.00000 0.00000 0.00000 2.65564 R37 2.65680 -0.00000 0.00000 0.00000 0.00000 2.65680 R38 2.62438 -0.00000 0.00000 -0.00000 -0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 -0.00000 -0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 -0.00000 0.00000 -0.00000 -0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 0.00000 0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78508 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 -0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 0.00000 0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14142 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 0.00000 0.00000 0.00000 1.90512 A18 1.91717 0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 0.00000 0.00000 -0.00000 -0.00000 1.93474 A25 1.93059 -0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A28 2.12480 0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 -0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 -0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 0.00000 0.00000 0.00000 0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12282 0.00000 0.00000 0.00000 0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A62 2.09881 0.00000 0.00000 -0.00000 -0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 -0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D4 3.13609 -0.00000 0.00000 0.00001 0.00001 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 -0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 -0.00000 0.00000 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D27 -3.08597 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 0.00000 0.00000 1.12751 D31 -0.98114 0.00000 0.00000 0.00000 0.00000 -0.98114 D32 -3.04424 -0.00000 0.00000 0.00000 0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 0.00000 0.00000 0.00000 0.00000 -3.08660 D38 1.13349 0.00000 0.00000 0.00000 0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 -0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 -0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 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-3.11643 0.00000 0.00000 0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 -0.00000 -0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 0.00000 0.00000 0.00000 0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04625 D69 3.06427 0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 0.00000 0.00000 -0.00001 -0.00001 -3.12978 D78 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D79 -3.09279 -0.00000 0.00000 -0.00006 -0.00006 -3.09286 D80 0.04893 -0.00000 0.00000 -0.00006 -0.00006 0.04886 D81 0.05841 -0.00000 0.00000 -0.00006 -0.00006 0.05834 D82 -3.08306 -0.00000 0.00000 -0.00006 -0.00006 -3.08312 D83 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13937 D84 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D85 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D86 -3.13523 -0.00000 0.00000 -0.00001 -0.00001 -3.13524 D87 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D88 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D90 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D93 3.13667 0.00000 0.00000 0.00001 0.00001 3.13667 D94 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.057182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177836 5.329229 7.730228 2 9 0 -0.352474 7.442770 1.382459 3 9 0 2.911013 10.177851 4.807652 4 8 0 2.682643 5.922034 5.015286 5 1 0 1.733433 5.730343 4.977673 6 7 0 5.247895 6.055621 1.650986 7 7 0 4.962063 8.134411 2.519941 8 7 0 4.760495 7.181967 3.475027 9 7 0 1.860824 7.715369 8.756006 10 7 0 -0.062204 9.163215 15.993525 11 6 0 5.250021 7.406139 1.452426 12 6 0 4.932713 5.954870 2.932705 13 6 0 4.388218 7.547658 4.827107 14 6 0 2.872759 7.325375 5.117550 15 6 0 1.983339 8.111506 4.084758 16 6 0 1.174384 7.414385 3.177099 17 6 0 0.426993 8.132306 2.250380 18 6 0 0.410607 9.531567 2.233929 19 6 0 1.240615 10.206245 3.112167 20 6 0 2.017300 9.506967 3.996675 21 6 0 2.518056 7.838147 6.464918 22 6 0 2.178761 7.114525 7.595244 23 6 0 1.753552 5.487968 9.367566 24 6 0 1.629726 6.834935 9.746589 25 6 0 1.268530 7.314004 11.095110 26 6 0 1.077093 6.424791 12.166341 27 6 0 0.734913 6.895688 13.427225 28 6 0 0.578263 8.275888 13.638740 29 6 0 0.769233 9.174221 12.574593 30 6 0 1.110858 8.693122 11.318223 31 6 0 0.224914 8.765771 14.938108 32 1 0 5.475516 7.864060 0.499089 33 1 0 4.818632 5.044457 3.501852 34 1 0 1.149750 6.332841 3.137410 35 1 0 -0.289874 10.037260 1.571076 36 1 0 2.519135 8.914713 6.591569 37 1 0 1.607361 4.609551 9.979816 38 1 0 1.197140 5.356365 12.027527 39 1 0 0.589775 6.202767 14.248177 40 1 0 0.648747 10.239226 12.738162 41 1 0 1.258656 9.380725 10.494342 42 1 0 4.640090 8.596546 4.962887 43 1 0 4.957700 6.938597 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152880 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824386 4.972123 4.266995 0.000000 5 H 2.816903 4.495440 4.603904 0.969103 0.000000 6 N 6.849094 5.775849 5.693711 4.232833 4.850165 7 N 6.539730 5.478736 3.689997 4.039445 4.716360 8 N 5.311262 5.530760 3.764545 2.877029 3.678079 9 N 2.616559 7.703388 4.770347 4.228998 4.269936 10 N 9.380795 14.714872 11.618660 11.771201 11.677239 11 C 7.291274 5.603052 4.940738 4.635511 5.253766 12 C 5.567494 5.705289 5.043438 3.066111 3.803643 13 C 4.270284 5.860952 3.016692 2.363694 3.220743 14 C 3.360596 4.936275 2.869516 1.419848 1.965136 15 C 4.590027 3.633958 2.377591 2.479657 2.555326 16 C 5.107423 2.356445 3.648470 2.807291 2.527963 17 C 6.399331 1.355107 4.110262 4.197376 3.861909 18 C 7.140872 2.381253 3.646062 5.091839 4.871068 19 C 6.781604 3.628583 2.380274 4.904668 4.874082 20 C 5.605237 4.087893 1.380758 3.785762 3.912266 21 C 2.830447 5.850440 2.893987 2.408321 2.696362 22 C 1.790392 6.716665 4.206047 2.886540 2.994320 23 C 1.698850 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932266 4.896267 25 C 4.011060 9.847833 7.101513 6.395432 6.336177 26 C 4.700106 10.925752 8.461621 7.346302 7.251895 27 C 6.082072 12.106118 9.476552 8.689210 8.587782 28 C 6.793522 12.319771 9.329914 9.183300 9.101005 29 C 6.343185 11.380686 8.119105 8.448727 8.396616 30 C 5.032687 10.120481 6.916105 7.062327 7.026253 31 C 8.220539 13.632290 10.575218 10.610828 10.521393 32 H 8.342028 5.909594 5.522139 5.653993 6.213988 33 H 4.993401 6.081453 5.629907 2.760991 3.488114 34 H 4.812294 2.562904 4.547072 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852197 36 H 3.777397 6.127608 2.220686 3.386374 3.655434 37 H 2.429820 9.261891 7.710821 5.246466 5.127719 38 H 4.407866 10.957731 8.849333 7.190148 7.080107 39 H 6.765254 12.959635 10.502997 9.471282 9.352720 40 H 7.178132 11.737742 8.247096 9.078419 9.040561 41 H 4.989975 9.453985 5.975294 6.634029 6.632069 42 H 4.939254 6.251109 2.348261 3.314719 4.082156 43 H 3.891806 6.758544 3.899694 2.545027 3.487693 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977233 6.048251 0.000000 10 N 15.606496 14.416629 13.560847 7.627318 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389831 3.430351 2.506391 3.796639 11.413961 15 C 4.561495 3.364815 2.991389 4.689615 12.128853 16 C 4.557275 3.911114 3.605963 5.629031 12.994165 17 C 5.283275 4.543076 4.602407 6.674794 13.790437 18 C 5.985097 4.769655 5.097300 6.923813 13.772644 19 C 5.951557 4.300280 4.654834 6.200164 12.989020 20 C 5.277385 3.568793 3.633574 5.087783 12.180596 21 C 5.814066 4.650139 3.794542 2.386653 9.960317 22 C 6.773113 5.877554 4.862724 1.345164 8.930296 23 C 8.489893 8.011753 6.828862 2.312322 7.791517 24 C 8.901532 8.063347 7.018165 1.345298 6.878061 25 C 10.325229 9.372768 8.383133 2.446081 5.402306 26 C 11.318329 10.538920 9.469937 3.729640 4.841931 27 C 12.639325 11.763167 10.739344 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079393 2.596645 29 C 12.211031 10.943357 10.134167 4.231008 3.518595 30 C 10.840986 9.620484 8.781752 2.843134 4.843089 31 C 14.461081 13.306017 12.429085 6.480581 1.163746 32 H 2.156184 2.102514 3.135715 9.014698 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029562 34 H 4.368192 4.261532 3.724577 5.829719 13.219666 35 H 6.821050 5.666041 6.106058 7.851108 14.450704 36 H 6.326919 4.811957 4.211762 2.560582 9.753043 37 H 9.204022 8.906649 7.672800 3.347844 7.725801 38 H 11.161102 10.596527 9.443282 4.087570 5.639786 39 H 13.431640 12.664900 11.593727 5.836735 3.497938 40 H 12.711419 11.289242 10.585791 4.867910 3.501520 41 H 10.255501 8.880293 8.146668 2.481498 5.659770 42 H 4.218343 2.507035 2.056517 4.784197 12.004485 43 H 3.991587 3.241549 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300794 1.558968 0.000000 15 C 4.254166 3.831072 2.579234 1.573445 0.000000 16 C 4.425538 4.039177 3.615109 2.580262 1.401510 17 C 4.942232 5.050576 4.761580 3.854034 2.405741 18 C 5.343045 5.807796 5.146053 4.386883 2.813472 19 C 5.164366 5.633648 4.462791 3.871029 2.426005 20 C 4.619217 4.716891 3.185869 2.597597 1.398650 21 C 5.724975 4.674808 2.502861 1.484638 2.454752 22 C 6.874001 5.537898 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639109 4.763542 5.902866 24 C 9.067853 7.623204 5.684941 4.818056 5.814724 25 C 10.432742 9.049769 7.005348 6.189095 7.091685 26 C 11.539686 10.017318 8.129497 7.329456 8.305316 27 C 12.807911 11.342028 9.366628 8.591026 9.503603 28 C 13.080062 11.788449 9.627613 8.875746 9.658148 29 C 12.120486 10.984752 8.704383 7.965585 8.641800 30 C 10.776036 9.613611 7.361233 6.589642 7.309071 31 C 14.455584 13.198266 11.002237 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864886 3.405802 4.217280 34 H 4.561070 3.807305 3.849484 2.806214 2.180823 35 H 6.134111 6.767227 6.219678 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686321 37 H 9.685363 7.907567 6.551033 5.711266 6.867078 38 H 11.509135 9.850304 8.175010 7.377838 8.443726 39 H 13.671036 12.122807 10.246631 9.478429 10.434577 40 H 12.512631 11.526276 9.154942 8.456387 9.010534 41 H 10.079000 9.078190 6.728435 5.978268 6.574105 42 H 3.756651 3.344506 1.087218 2.182488 2.839841 43 H 4.117517 2.780129 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713959 5.020984 4.298916 3.021248 22 C 4.540781 5.715955 6.141022 5.526013 4.324297 23 C 6.509101 7.707570 8.309210 7.852087 6.713299 24 C 6.610695 7.702136 8.074536 7.452026 6.352281 25 C 7.919206 8.922278 9.174646 8.490772 7.467095 26 C 9.044072 10.082883 10.428282 9.813470 8.782211 27 C 10.272646 11.249263 11.504038 10.845088 9.869071 28 C 10.513965 11.390270 11.474953 10.722580 9.826280 29 C 9.569433 10.382297 10.353049 9.530203 8.674622 30 C 8.241183 9.110871 9.149740 8.345402 7.422199 31 C 11.876408 12.705139 12.728593 11.956567 11.112019 32 H 5.086618 5.350380 5.607456 5.499854 5.185702 33 H 4.359193 5.512485 6.416578 6.292703 5.292098 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964586 4.882125 4.880105 3.925418 2.708520 37 H 7.370991 8.575970 9.255119 8.866909 7.742784 38 H 9.086586 10.192723 10.675463 10.149230 9.077155 39 H 11.152513 12.153055 12.468166 11.851673 10.865029 40 H 9.983483 10.699620 10.530735 9.644230 8.878216 41 H 7.577311 8.379328 8.305201 7.428211 6.543023 42 H 4.074023 5.032236 5.119571 4.191983 2.939635 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048155 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788333 2.428682 28 C 7.444336 6.358789 5.234188 4.281443 2.805663 29 C 6.493967 5.569833 4.984212 3.769657 2.428698 30 C 5.125013 4.182459 3.806722 2.488397 1.405919 31 C 8.826887 7.775718 6.641661 5.714324 4.238561 32 H 6.658705 7.860394 9.907003 10.068041 11.413892 33 H 4.677297 5.292443 6.633100 7.236827 8.683986 34 H 3.900066 4.641355 6.316109 6.645579 8.018839 35 H 6.055597 7.136325 9.255102 8.987701 10.027560 36 H 1.083990 2.088993 4.476032 3.882097 4.940461 37 H 4.858776 3.505364 1.080665 2.237683 2.944954 38 H 6.232711 4.868249 2.720718 2.752449 2.169527 39 H 8.183634 6.900558 5.068104 4.663199 3.411362 40 H 6.972308 6.209211 5.929246 4.636920 3.411843 41 H 4.494652 3.793024 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115273 5.920251 7.114526 43 H 2.762208 3.465097 5.203451 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551589 13.803904 14.028653 13.026258 11.695779 33 H 9.538228 10.891136 11.453356 10.759517 9.389142 34 H 9.029692 10.313544 10.694857 9.862994 8.514584 35 H 11.277330 12.308044 12.226390 11.088008 9.938593 36 H 6.273538 7.347523 7.337417 6.239076 4.936963 37 H 2.890878 4.227555 5.280984 5.317099 4.325899 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324735 9.475671 9.584971 8.558931 7.270151 43 H 7.702354 8.952924 9.309844 8.492782 7.165685 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084327 5.293167 3.905565 0.000000 35 H 13.437233 6.253933 7.399514 4.271843 0.000000 36 H 8.657386 6.852910 5.460120 4.524654 5.861399 37 H 6.615889 10.744237 7.243301 7.070902 10.186581 38 H 4.587020 12.549817 9.268205 8.943710 11.552462 39 H 2.679201 14.685631 11.606395 11.125630 13.273508 40 H 2.681504 13.369144 11.387843 10.377152 11.208283 41 H 4.603677 10.953870 8.965019 7.964039 9.080400 42 H 10.909970 4.599996 3.844975 4.543038 6.155045 43 H 10.686282 5.144260 2.780661 4.539336 7.268729 36 37 38 39 40 36 H 0.000000 37 H 5.553914 0.000000 38 H 6.630170 2.217913 0.000000 39 H 8.348696 4.668268 2.452870 0.000000 40 H 6.559976 6.341975 4.964681 4.310061 0.000000 41 H 4.127664 4.811490 4.306961 4.963678 2.478656 42 H 2.693007 7.089651 8.500695 10.409219 8.892925 43 H 3.312478 6.035287 7.669814 9.776352 9.020958 41 42 43 41 H 0.000000 42 H 6.530393 0.000000 43 H 6.653065 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577977 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595607904 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 947 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1968 1861. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 -0.000000100 -0.000000173 2 9 -0.000000661 0.000000803 0.000000306 3 9 0.000000143 0.000000088 0.000000160 4 8 -0.000000507 0.000000073 -0.000000196 5 1 -0.000000402 0.000000231 -0.000000087 6 7 -0.000000795 0.000000033 -0.000000435 7 7 -0.000000435 -0.000000044 -0.000000331 8 7 -0.000000494 -0.000000061 -0.000000243 9 7 0.000000255 -0.000000161 0.000000028 10 7 0.000001267 -0.000000452 0.000000431 11 6 -0.000000676 0.000000118 -0.000000463 12 6 -0.000000679 -0.000000050 -0.000000521 13 6 -0.000000244 -0.000000158 -0.000000249 14 6 -0.000000178 0.000000041 -0.000000080 15 6 -0.000000250 0.000000337 0.000000107 16 6 -0.000000505 0.000000467 0.000000049 17 6 -0.000000516 0.000000484 0.000000181 18 6 -0.000000284 0.000000648 0.000000360 19 6 -0.000000002 0.000000460 0.000000434 20 6 -0.000000244 0.000000241 0.000000078 21 6 -0.000000049 -0.000000034 -0.000000014 22 6 0.000000018 0.000000034 -0.000000075 23 6 0.000000017 -0.000000125 -0.000000108 24 6 0.000000203 -0.000000177 -0.000000011 25 6 0.000000460 -0.000000245 0.000000120 26 6 0.000000485 -0.000000305 -0.000000003 27 6 0.000000692 -0.000000355 0.000000153 28 6 0.000000881 -0.000000345 0.000000250 29 6 0.000000855 -0.000000271 0.000000284 30 6 0.000000659 -0.000000238 0.000000226 31 6 0.000001120 -0.000000446 0.000000270 32 1 -0.000000721 0.000000106 -0.000000373 33 1 -0.000000738 -0.000000030 -0.000000517 34 1 -0.000000605 0.000000453 0.000000042 35 1 -0.000000343 0.000000756 0.000000482 36 1 0.000000146 -0.000000026 0.000000039 37 1 -0.000000018 -0.000000180 -0.000000183 38 1 0.000000331 -0.000000285 -0.000000064 39 1 0.000000697 -0.000000396 0.000000065 40 1 0.000001026 -0.000000307 0.000000396 41 1 0.000000645 -0.000000184 0.000000254 42 1 -0.000000087 -0.000000168 -0.000000203 43 1 -0.000000262 -0.000000229 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001267 RMS 0.000000400 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 0.000000026 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= 6.23D-11 DEPred=-6.06D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00327 0.00416 0.00510 0.00850 Eigenvalues --- 0.01210 0.01468 0.01488 0.01620 0.01737 Eigenvalues --- 0.01759 0.01805 0.01954 0.02012 0.02017 Eigenvalues --- 0.02019 0.02062 0.02084 0.02088 0.02127 Eigenvalues --- 0.02133 0.02141 0.02161 0.02169 0.02243 Eigenvalues --- 0.02302 0.02326 0.02406 0.02445 0.02453 Eigenvalues --- 0.02519 0.03781 0.04674 0.04793 0.05486 Eigenvalues --- 0.05766 0.06400 0.06502 0.07216 0.07564 Eigenvalues --- 0.07890 0.08162 0.09484 0.12454 0.12890 Eigenvalues --- 0.14845 0.15415 0.15779 0.15904 0.15986 Eigenvalues --- 0.15995 0.16005 0.16007 0.16029 0.16115 Eigenvalues --- 0.16244 0.17317 0.19123 0.19936 0.22032 Eigenvalues --- 0.22644 0.22792 0.23057 0.23159 0.23776 Eigenvalues --- 0.23992 0.24145 0.24474 0.24546 0.24918 Eigenvalues --- 0.25078 0.25135 0.25416 0.25748 0.25924 Eigenvalues --- 0.26637 0.28217 0.31168 0.33061 0.33851 Eigenvalues --- 0.34415 0.34591 0.35027 0.35146 0.35282 Eigenvalues --- 0.35386 0.35412 0.35481 0.35571 0.35717 Eigenvalues --- 0.35920 0.36011 0.36217 0.36570 0.38903 Eigenvalues --- 0.39018 0.39886 0.40389 0.41318 0.41958 Eigenvalues --- 0.42409 0.42807 0.44148 0.44870 0.44969 Eigenvalues --- 0.45258 0.45867 0.46124 0.46129 0.47997 Eigenvalues --- 0.48244 0.49557 0.50425 0.50686 0.50946 Eigenvalues --- 0.52344 0.53118 0.53630 0.54796 0.55539 Eigenvalues --- 0.58767 0.65093 1.25670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.12060343D-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: 0.39101 0.60899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 -0.00000 -0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 -0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 0.00000 2.60925 R5 1.83134 -0.00000 -0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 -0.00000 0.00000 -0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 -0.00000 0.00000 -0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 0.00000 2.54199 R14 2.54225 0.00000 -0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 -0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 -0.00000 0.00000 0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 -0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 -0.00000 0.00000 -0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 -0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 -0.00000 0.00000 0.00000 2.05778 R30 2.58733 -0.00000 -0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.277026D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177824 5.329229 7.730225 2 9 0 -0.352473 7.442790 1.382454 3 9 0 2.911026 10.177850 4.807654 4 8 0 2.682632 5.922034 5.015283 5 1 0 1.733421 5.730348 4.977671 6 7 0 5.247894 6.055610 1.650989 7 7 0 4.962066 8.134401 2.519943 8 7 0 4.760493 7.181957 3.475029 9 7 0 1.860821 7.715370 8.756005 10 7 0 -0.062200 9.163212 15.993528 11 6 0 5.250023 7.406128 1.452429 12 6 0 4.932709 5.954860 2.932708 13 6 0 4.388216 7.547649 4.827109 14 6 0 2.872756 7.325374 5.117549 15 6 0 1.983341 8.111511 4.084757 16 6 0 1.174383 7.414395 3.177097 17 6 0 0.426997 8.132321 2.250376 18 6 0 0.410619 9.531582 2.233927 19 6 0 1.240630 10.206255 3.112167 20 6 0 2.017310 9.506972 3.996675 21 6 0 2.518053 7.838147 6.464917 22 6 0 2.178755 7.114526 7.595242 23 6 0 1.753542 5.487969 9.367564 24 6 0 1.629722 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077135 6.424794 12.166351 27 6 0 0.734957 6.895690 13.427235 28 6 0 0.578264 8.275886 13.638741 29 6 0 0.769191 9.174217 12.574584 30 6 0 1.110816 8.693120 11.318214 31 6 0 0.224917 8.765768 14.938110 32 1 0 5.475521 7.864049 0.499092 33 1 0 4.818625 5.044448 3.501854 34 1 0 1.149744 6.332851 3.137407 35 1 0 -0.289858 10.037280 1.571073 36 1 0 2.519137 8.914713 6.591569 37 1 0 1.607346 4.609552 9.979813 38 1 0 1.197219 5.356371 12.027544 39 1 0 0.589852 6.202770 14.248195 40 1 0 0.648673 10.239219 12.738146 41 1 0 1.258581 9.380721 10.494326 42 1 0 4.640094 8.596536 4.962890 43 1 0 4.957693 6.938584 5.532857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152883 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495442 4.603904 0.969103 0.000000 6 N 6.849093 5.775854 5.693712 4.232834 4.850168 7 N 6.539728 5.478734 3.689996 4.039444 4.716359 8 N 5.311260 5.530762 3.764544 2.877029 3.678079 9 N 2.616560 7.703390 4.770347 4.228998 4.269935 10 N 9.380794 14.714876 11.618663 11.771201 11.677239 11 C 7.291272 5.603053 4.940738 4.635511 5.253766 12 C 5.567493 5.705293 5.043439 3.066112 3.803646 13 C 4.270281 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107425 2.356445 3.648470 2.807292 2.527965 17 C 6.399333 1.355107 4.110263 4.197376 3.861911 18 C 7.140874 2.381253 3.646062 5.091839 4.871069 19 C 6.781606 3.628583 2.380274 4.904668 4.874084 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716666 4.206047 2.886540 2.994319 23 C 1.698850 8.486378 6.642857 4.471462 4.396626 24 C 2.575517 8.617268 6.099991 4.932266 4.896268 25 C 4.011059 9.847837 7.101515 6.395432 6.336177 26 C 4.700105 10.925773 8.461620 7.346302 7.251902 27 C 6.082071 12.106138 9.476552 8.689211 8.587787 28 C 6.793522 12.319776 9.329916 9.183300 9.101004 29 C 6.343185 11.380674 8.119110 8.448726 8.396610 30 C 5.032686 10.120467 6.916110 7.062326 7.026246 31 C 8.220538 13.632294 10.575221 10.610828 10.521393 32 H 8.342026 5.909594 5.522138 5.653992 6.213989 33 H 4.993401 6.081460 5.629908 2.760994 3.488119 34 H 4.812296 2.562904 4.547072 2.458646 2.022440 35 H 8.135745 2.602090 4.554215 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261895 7.710821 5.246466 5.127719 38 H 4.407865 10.957766 8.849329 7.190148 7.080119 39 H 6.765254 12.959664 10.502996 9.471283 9.352729 40 H 7.178132 11.737719 8.247104 9.078419 9.040552 41 H 4.989974 9.453955 5.975301 6.634029 6.632056 42 H 4.939252 6.251109 2.348260 3.314719 4.082156 43 H 3.891803 6.758545 3.899693 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044148 6.977232 6.048250 0.000000 10 N 15.606496 14.416629 13.560846 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815180 14.346695 13 C 3.612889 2.448795 1.449290 4.674620 12.128691 14 C 4.389832 3.430350 2.506391 3.796639 11.413962 15 C 4.561498 3.364813 2.991390 4.689616 12.128856 16 C 4.557279 3.911113 3.605964 5.629032 12.994168 17 C 5.283279 4.543074 4.602407 6.674796 13.790441 18 C 5.985100 4.769653 5.097301 6.923815 13.772649 19 C 5.951559 4.300278 4.654834 6.200166 12.989025 20 C 5.277387 3.568792 3.633574 5.087784 12.180599 21 C 5.814067 4.650138 3.794543 2.386653 9.960318 22 C 6.773113 5.877553 4.862723 1.345164 8.930296 23 C 8.489891 8.011751 6.828860 2.312322 7.791516 24 C 8.901530 8.063345 7.018163 1.345298 6.878061 25 C 10.325227 9.372766 8.383131 2.446082 5.402306 26 C 11.318320 10.538910 9.469926 3.729639 4.841931 27 C 12.639317 11.763158 10.739335 4.874407 3.516101 28 C 13.055316 11.952631 11.044852 5.079394 2.596645 29 C 12.211037 10.943365 10.134175 4.231009 3.518595 30 C 10.840992 9.620492 8.781760 2.843135 4.843089 31 C 14.461080 13.306016 12.429084 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594583 14.029561 34 H 4.368196 4.261531 3.724578 5.829720 13.219667 35 H 6.821054 5.666039 6.106059 7.851110 14.450710 36 H 6.326920 4.811957 4.211762 2.560583 9.753045 37 H 9.204020 8.906647 7.672798 3.347844 7.725798 38 H 11.161085 10.596509 9.443263 4.087568 5.639787 39 H 13.431627 12.664886 11.593712 5.836735 3.497938 40 H 12.711431 11.289256 10.585805 4.867912 3.501520 41 H 10.255515 8.880309 8.146685 2.481501 5.659770 42 H 4.218343 2.507035 2.056517 4.784195 12.004485 43 H 3.991586 3.241550 2.081531 4.536816 11.814142 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831075 2.579234 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050580 4.761580 3.854034 2.405741 18 C 5.343045 5.807800 5.146053 4.386883 2.813472 19 C 5.164366 5.633650 4.462791 3.871029 2.426005 20 C 4.619217 4.716893 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537898 3.568175 2.581677 3.654542 23 C 8.863074 7.192529 5.639107 4.763542 5.902867 24 C 9.067851 7.623203 5.684938 4.818056 5.814725 25 C 10.432741 9.049768 7.005345 6.189095 7.091687 26 C 11.539677 10.017308 8.129485 7.329454 8.305323 27 C 12.807903 11.342019 9.366618 8.591024 9.503610 28 C 13.080062 11.788448 9.627612 8.875746 9.658151 29 C 12.120492 10.984759 8.704391 7.965587 8.641798 30 C 10.776043 9.613618 7.361243 6.589644 7.309068 31 C 14.455584 13.198265 11.002236 10.272741 11.014326 32 H 1.081384 3.140403 4.473709 5.328668 5.011342 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849485 2.806214 2.180823 35 H 6.134111 6.767230 6.219678 5.471201 3.898028 36 H 6.012015 5.288982 2.911295 2.196310 2.686320 37 H 9.685361 7.907565 6.551031 5.711266 6.867079 38 H 11.509118 9.850286 8.174988 7.377834 8.443735 39 H 13.671024 12.122793 10.246615 9.478427 10.434586 40 H 12.512643 11.526288 9.154957 8.456390 9.010529 41 H 10.079014 9.078205 6.728455 5.978272 6.574096 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793401 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540781 5.715956 6.141023 5.526014 4.324297 23 C 6.509104 7.707573 8.309214 7.852089 6.713301 24 C 6.610698 7.702139 8.074539 7.452029 6.352283 25 C 7.919209 8.922282 9.174650 8.490775 7.467098 26 C 9.044084 10.082900 10.428299 9.813482 8.782217 27 C 10.272658 11.249279 11.504054 10.845100 9.869077 28 C 10.513968 11.390274 11.474957 10.722584 9.826284 29 C 9.569427 10.382288 10.353042 9.530200 8.674621 30 C 8.241175 9.110861 9.149730 8.345396 7.422198 31 C 11.876411 12.705143 12.728598 11.956572 11.112023 32 H 5.086618 5.350379 5.607455 5.499853 5.185702 33 H 4.359199 5.512490 6.416582 6.292706 5.292101 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370994 8.575973 9.255122 8.866912 7.742785 38 H 9.086606 10.192750 10.675489 10.149247 9.077163 39 H 11.152530 12.153079 12.468189 11.851689 10.865037 40 H 9.983470 10.699602 10.530719 9.644220 8.878213 41 H 7.577293 8.379304 8.305178 7.428196 6.543017 42 H 4.074023 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560089 1.475967 0.000000 26 C 6.048153 4.752297 3.027932 2.515715 1.405306 27 C 7.248554 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493969 5.569834 4.984210 3.769657 2.428698 30 C 5.125016 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658705 7.860394 9.907001 10.068039 11.413891 33 H 4.677299 5.292443 6.633098 7.236826 8.683985 34 H 3.900065 4.641355 6.316111 6.645581 8.018840 35 H 6.055597 7.136326 9.255106 8.987705 10.027565 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858776 3.505364 1.080665 2.237683 2.944952 38 H 6.232707 4.868247 2.720718 2.752449 2.169527 39 H 8.183632 6.900557 5.068103 4.663199 3.411362 40 H 6.972312 6.209213 5.929244 4.636920 3.411843 41 H 4.494657 3.793026 4.082658 2.679156 2.152291 42 H 2.708190 3.896642 6.115270 5.920248 7.114524 43 H 2.762208 3.465096 5.203447 5.370444 6.685023 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433079 1.405660 0.000000 30 C 2.421935 2.796425 2.417135 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551580 13.803896 14.028653 13.026265 11.695786 33 H 9.538218 10.891126 11.453354 10.759523 9.389150 34 H 9.029704 10.313555 10.694858 9.862986 8.514575 35 H 11.277350 12.308063 12.226395 11.087999 9.938581 36 H 6.273536 7.347523 7.337419 6.239081 4.936967 37 H 2.890877 4.227554 5.280981 5.317096 4.325896 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324721 9.475659 9.584970 8.558942 7.270163 43 H 7.702335 8.952908 9.309841 8.492793 7.165698 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873939 4.171120 0.000000 34 H 12.084328 5.293167 3.905572 0.000000 35 H 13.437239 6.253932 7.399519 4.271843 0.000000 36 H 8.657389 6.852910 5.460122 4.524652 5.861397 37 H 6.615886 10.744235 7.243300 7.070904 10.186585 38 H 4.587020 12.549802 9.268186 8.943730 11.552493 39 H 2.679201 14.685620 11.606380 11.125647 13.273536 40 H 2.681504 13.369156 11.387854 10.377137 11.208262 41 H 4.603677 10.953884 8.965034 7.964020 9.080372 42 H 10.909969 4.599997 3.844975 4.543039 6.155045 43 H 10.686279 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630165 2.217915 0.000000 39 H 8.348694 4.668267 2.452871 0.000000 40 H 6.559982 6.341972 4.964681 4.310061 0.000000 41 H 4.127672 4.811487 4.306961 4.963678 2.478656 42 H 2.693007 7.089648 8.500670 10.409200 8.892944 43 H 3.312478 6.035283 7.669781 9.776328 9.020978 41 42 43 41 H 0.000000 42 H 6.530417 0.000000 43 H 6.653092 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4594712431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.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 4.44D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2736 2502. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2502 1748. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 3 cycles NFock= 3 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 -0.000000167 -0.000000059 -0.000000296 2 9 -0.000000656 0.000000808 0.000000310 3 9 0.000000116 0.000000095 0.000000147 4 8 -0.000000452 0.000000111 -0.000000198 5 1 -0.000000464 0.000000209 -0.000000101 6 7 -0.000000812 0.000000014 -0.000000531 7 7 -0.000000455 -0.000000051 -0.000000261 8 7 -0.000000450 -0.000000025 -0.000000365 9 7 0.000000261 -0.000000021 -0.000000076 10 7 0.000001266 -0.000000449 0.000000443 11 6 -0.000000673 0.000000095 -0.000000370 12 6 -0.000000694 0.000000004 -0.000000417 13 6 -0.000000258 -0.000000134 -0.000000281 14 6 -0.000000232 0.000000091 -0.000000098 15 6 -0.000000327 0.000000242 0.000000004 16 6 -0.000000456 0.000000483 0.000000110 17 6 -0.000000428 0.000000707 0.000000287 18 6 -0.000000239 0.000000692 0.000000444 19 6 -0.000000177 0.000000131 0.000000254 20 6 -0.000000169 0.000000325 0.000000121 21 6 -0.000000011 -0.000000014 -0.000000059 22 6 0.000000021 -0.000000054 -0.000000052 23 6 0.000000015 -0.000000249 -0.000000099 24 6 0.000000218 -0.000000144 0.000000079 25 6 0.000000452 -0.000000203 0.000000104 26 6 0.000000442 -0.000000325 0.000000142 27 6 0.000000648 -0.000000183 0.000000160 28 6 0.000000866 -0.000000330 0.000000318 29 6 0.000000855 -0.000000389 0.000000442 30 6 0.000000654 -0.000000147 0.000000256 31 6 0.000001181 -0.000000525 0.000000038 32 1 -0.000000721 0.000000100 -0.000000376 33 1 -0.000000733 -0.000000071 -0.000000525 34 1 -0.000000607 0.000000457 0.000000017 35 1 -0.000000290 0.000000738 0.000000523 36 1 0.000000134 -0.000000025 0.000000074 37 1 -0.000000036 -0.000000259 -0.000000124 38 1 0.000000306 -0.000000340 -0.000000096 39 1 0.000000679 -0.000000405 0.000000030 40 1 0.000001059 -0.000000313 0.000000379 41 1 0.000000680 -0.000000177 0.000000236 42 1 -0.000000098 -0.000000167 -0.000000208 43 1 -0.000000248 -0.000000244 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001266 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000044 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -3.64D-12 DEPred=-9.28D-12 R= 3.92D-01 Trust test= 3.92D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00355 0.00416 0.00498 0.00857 Eigenvalues --- 0.01215 0.01467 0.01486 0.01620 0.01737 Eigenvalues --- 0.01759 0.01808 0.01955 0.02013 0.02018 Eigenvalues --- 0.02019 0.02066 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02136 0.02161 0.02170 0.02245 Eigenvalues --- 0.02276 0.02325 0.02406 0.02446 0.02456 Eigenvalues --- 0.02515 0.03778 0.04689 0.04798 0.05490 Eigenvalues --- 0.05770 0.06479 0.06483 0.07271 0.07595 Eigenvalues --- 0.07888 0.08164 0.09489 0.12471 0.12848 Eigenvalues --- 0.14841 0.15447 0.15782 0.15905 0.15988 Eigenvalues --- 0.15995 0.16006 0.16007 0.16030 0.16116 Eigenvalues --- 0.16259 0.17281 0.19140 0.19902 0.22034 Eigenvalues --- 0.22665 0.22783 0.23054 0.23128 0.23774 Eigenvalues --- 0.23987 0.24146 0.24470 0.24549 0.24918 Eigenvalues --- 0.25080 0.25137 0.25415 0.25742 0.25904 Eigenvalues --- 0.26650 0.28221 0.31178 0.33099 0.33905 Eigenvalues --- 0.34422 0.34625 0.35028 0.35175 0.35289 Eigenvalues --- 0.35386 0.35412 0.35487 0.35571 0.35732 Eigenvalues --- 0.35911 0.36008 0.36229 0.36606 0.38956 Eigenvalues --- 0.39046 0.39830 0.40454 0.41304 0.41960 Eigenvalues --- 0.42381 0.42653 0.44150 0.44821 0.44973 Eigenvalues --- 0.45262 0.45862 0.46103 0.46127 0.48022 Eigenvalues --- 0.48364 0.49567 0.50494 0.50681 0.50979 Eigenvalues --- 0.52359 0.53147 0.53601 0.54815 0.55558 Eigenvalues --- 0.58802 0.65204 1.25687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.90703803D-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: 0.47750 0.52250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 -0.00000 0.00000 -0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 -0.00000 0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 -0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 -0.00000 0.00000 2.50151 R9 2.57722 -0.00000 -0.00000 0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 -0.00000 -0.00000 2.50193 R11 2.55605 -0.00000 -0.00000 0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 -0.00000 -0.00000 2.73876 R13 2.54199 0.00000 -0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 -0.00000 0.00000 0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 -0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 -0.00000 -0.00000 2.94602 R19 2.05454 -0.00000 0.00000 -0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 -0.00000 -0.00000 0.00000 0.00000 2.97338 R22 2.80556 -0.00000 -0.00000 -0.00000 -0.00000 2.80556 R23 2.64847 -0.00000 -0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 -0.00000 0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 -0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 -0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 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0.00000 0.06269 D59 -3.13861 0.00000 -0.00000 0.00000 0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 -0.00000 -0.00000 -0.05093 D61 0.05791 0.00000 0.00000 0.00000 0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 -0.00000 -0.00000 -3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 0.00000 -3.11643 D64 0.08100 -0.00000 -0.00000 0.00000 0.00000 0.08100 D65 0.07979 0.00000 -0.00000 0.00000 0.00000 0.07980 D66 -3.00595 0.00000 -0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04624 -0.00000 0.00000 -0.00000 -0.00000 3.04624 D69 3.06427 -0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 0.00000 -0.00000 0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 -0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 -0.00000 0.00000 0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D75 0.00514 0.00000 -0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D96 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D98 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D99 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 0.00000 -0.00000 0.00000 0.00000 -3.14110 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D103 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14092 D105 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D106 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.636727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177831 5.329228 7.730227 2 9 0 -0.352475 7.442780 1.382459 3 9 0 2.911021 10.177850 4.807653 4 8 0 2.682639 5.922034 5.015285 5 1 0 1.733428 5.730345 4.977673 6 7 0 5.247895 6.055616 1.650986 7 7 0 4.962063 8.134407 2.519941 8 7 0 4.760494 7.181962 3.475027 9 7 0 1.860823 7.715369 8.756005 10 7 0 -0.062204 9.163214 15.993526 11 6 0 5.250021 7.406134 1.452426 12 6 0 4.932712 5.954865 2.932705 13 6 0 4.388218 7.547653 4.827108 14 6 0 2.872759 7.325374 5.117549 15 6 0 1.983340 8.111508 4.084758 16 6 0 1.174383 7.414390 3.177099 17 6 0 0.426994 8.132313 2.250380 18 6 0 0.410612 9.531575 2.233930 19 6 0 1.240623 10.206249 3.112168 20 6 0 2.017306 9.506969 3.996676 21 6 0 2.518056 7.838147 6.464917 22 6 0 2.178759 7.114525 7.595243 23 6 0 1.753547 5.487968 9.367566 24 6 0 1.629724 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077112 6.424793 12.166346 27 6 0 0.734933 6.895690 13.427230 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769213 9.174219 12.574588 30 6 0 1.110838 8.693121 11.318218 31 6 0 0.224915 8.765770 14.938108 32 1 0 5.475516 7.864056 0.499090 33 1 0 4.818631 5.044453 3.501852 34 1 0 1.149746 6.332846 3.137410 35 1 0 -0.289867 10.037270 1.571077 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607354 4.609551 9.979815 38 1 0 1.197177 5.356368 12.027536 39 1 0 0.589810 6.202769 14.248185 40 1 0 0.648712 10.239223 12.738154 41 1 0 1.258621 9.380723 10.494334 42 1 0 4.640093 8.596541 4.962889 43 1 0 4.957698 6.938590 5.532854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152881 0.000000 3 F 5.708603 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849095 5.775853 5.693710 4.232835 4.850168 7 N 6.539729 5.478734 3.689995 4.039444 4.716359 8 N 5.311262 5.530762 3.764543 2.877029 3.678079 9 N 2.616560 7.703387 4.770348 4.228998 4.269935 10 N 9.380795 14.714870 11.618662 11.771201 11.677238 11 C 7.291274 5.603053 4.940736 4.635511 5.253766 12 C 5.567496 5.705293 5.043438 3.066113 3.803646 13 C 4.270283 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869516 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527964 17 C 6.399331 1.355107 4.110263 4.197376 3.861910 18 C 7.140872 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716664 4.206047 2.886540 2.994319 23 C 1.698851 8.486374 6.642857 4.471462 4.396625 24 C 2.575517 8.617265 6.099991 4.932267 4.896267 25 C 4.011060 9.847833 7.101514 6.395433 6.336177 26 C 4.700106 10.925760 8.461621 7.346302 7.251898 27 C 6.082072 12.106125 9.476553 8.689211 8.587784 28 C 6.793522 12.319771 9.329916 9.183300 9.101004 29 C 6.343185 11.380678 8.119108 8.448727 8.396612 30 C 5.032687 10.120472 6.916108 7.062327 7.026249 31 C 8.220539 13.632289 10.575220 10.610828 10.521392 32 H 8.342028 5.909594 5.522137 5.653993 6.213989 33 H 4.993403 6.081459 5.629908 2.760994 3.488119 34 H 4.812294 2.562904 4.547071 2.458646 2.022439 35 H 8.135743 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261892 7.710821 5.246466 5.127718 38 H 4.407866 10.957746 8.849331 7.190149 7.080112 39 H 6.765254 12.959646 10.502997 9.471283 9.352724 40 H 7.178132 11.737728 8.247100 9.078419 9.040556 41 H 4.989975 9.453968 5.975298 6.634029 6.632062 42 H 4.939253 6.251110 2.348261 3.314719 4.082156 43 H 3.891805 6.758544 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580457 12 C 1.323743 2.218476 1.352605 6.815181 14.346697 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389832 3.430350 2.506391 3.796639 11.413961 15 C 4.561497 3.364813 2.991390 4.689615 12.128853 16 C 4.557278 3.911113 3.605964 5.629030 12.994165 17 C 5.283278 4.543074 4.602407 6.674794 13.790436 18 C 5.985099 4.769653 5.097301 6.923812 13.772644 19 C 5.951558 4.300277 4.654834 6.200164 12.989020 20 C 5.277386 3.568791 3.633574 5.087782 12.180596 21 C 5.814067 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877553 4.862724 1.345164 8.930296 23 C 8.489894 8.011752 6.828862 2.312322 7.791517 24 C 8.901533 8.063346 7.018165 1.345298 6.878061 25 C 10.325229 9.372767 8.383133 2.446082 5.402306 26 C 11.318326 10.538916 9.469933 3.729640 4.841931 27 C 12.639323 11.763163 10.739341 4.874407 3.516101 28 C 13.055317 11.952632 11.044854 5.079394 2.596644 29 C 12.211035 10.943361 10.134172 4.231009 3.518594 30 C 10.840990 9.620488 8.781757 2.843135 4.843089 31 C 14.461082 13.306017 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594585 14.029563 34 H 4.368196 4.261531 3.724578 5.829718 13.219664 35 H 6.821053 5.666039 6.106059 7.851107 14.450703 36 H 6.326919 4.811956 4.211762 2.560583 9.753044 37 H 9.204023 8.906649 7.672800 3.347844 7.725800 38 H 11.161095 10.596520 9.443274 4.087570 5.639786 39 H 13.431636 12.664894 11.593721 5.836735 3.497938 40 H 12.711426 11.289248 10.585798 4.867911 3.501520 41 H 10.255508 8.880301 8.146677 2.481499 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241550 2.081531 4.536818 11.814144 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579235 1.573445 0.000000 16 C 4.425538 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050579 4.761580 3.854034 2.405741 18 C 5.343044 5.807799 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619216 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874001 5.537899 3.568176 2.581677 3.654541 23 C 8.863076 7.192532 5.639109 4.763542 5.902866 24 C 9.067852 7.623205 5.684940 4.818056 5.814724 25 C 10.432742 9.049770 7.005347 6.189096 7.091685 26 C 11.539682 10.017315 8.129492 7.329456 8.305319 27 C 12.807908 11.342026 9.366624 8.591025 9.503606 28 C 13.080062 11.788450 9.627613 8.875746 9.658148 29 C 12.120489 10.984757 8.704388 7.965586 8.641799 30 C 10.776040 9.613616 7.361239 6.589643 7.309069 31 C 14.455584 13.198267 11.002238 10.272740 11.014324 32 H 1.081384 3.140403 4.473709 5.328667 5.011341 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849485 2.806214 2.180823 35 H 6.134110 6.767230 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686320 37 H 9.685363 7.907568 6.551033 5.711267 6.867078 38 H 11.509128 9.850298 8.175000 7.377836 8.443730 39 H 13.671031 12.122803 10.246624 9.478428 10.434580 40 H 12.512637 11.526283 9.154950 8.456388 9.010531 41 H 10.079007 9.078198 6.728445 5.978270 6.574100 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576978 4.713958 5.020983 4.298915 3.021247 22 C 4.540780 5.715955 6.141022 5.526013 4.324297 23 C 6.509102 7.707570 8.309211 7.852087 6.713300 24 C 6.610695 7.702136 8.074536 7.452026 6.352282 25 C 7.919206 8.922278 9.174646 8.490772 7.467096 26 C 9.044076 10.082889 10.428288 9.813474 8.782214 27 C 10.272650 11.249268 11.504044 10.845092 9.869073 28 C 10.513965 11.390269 11.474953 10.722580 9.826281 29 C 9.569429 10.382291 10.353043 9.530200 8.674620 30 C 8.241178 9.110864 9.149733 8.345398 7.422198 31 C 11.876407 12.705139 12.728593 11.956567 11.112020 32 H 5.086618 5.350379 5.607454 5.499852 5.185701 33 H 4.359198 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406293 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370992 8.575970 9.255119 8.866910 7.742784 38 H 9.086594 10.192734 10.675474 10.149237 9.077159 39 H 11.152520 12.153065 12.468175 11.851679 10.865032 40 H 9.983475 10.699609 10.530725 9.644224 8.878214 41 H 7.577301 8.379315 8.305188 7.428202 6.543019 42 H 4.074024 5.032238 5.119571 4.191984 2.939636 43 H 4.482124 5.720742 6.187282 5.509444 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027933 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806722 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860394 9.907003 10.068041 11.413892 33 H 4.677299 5.292445 6.633102 7.236829 8.683988 34 H 3.900065 4.641354 6.316109 6.645579 8.018838 35 H 6.055596 7.136324 9.255102 8.987701 10.027560 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858777 3.505364 1.080665 2.237683 2.944953 38 H 6.232710 4.868248 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972310 6.209212 5.929245 4.636920 3.411843 41 H 4.494654 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896643 6.115272 5.920250 7.114526 43 H 2.762209 3.465097 5.203450 5.370448 6.685027 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551586 13.803901 14.028653 13.026262 11.695782 33 H 9.538226 10.891134 11.453357 10.759522 9.389148 34 H 9.029696 10.313547 10.694855 9.862989 8.514578 35 H 11.277337 12.308050 12.226389 11.088001 9.938585 36 H 6.273537 7.347523 7.337418 6.239079 4.936965 37 H 2.890878 4.227554 5.280983 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324729 9.475666 9.584971 8.558937 7.270157 43 H 7.702346 8.952918 9.309844 8.492789 7.165693 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873942 4.171120 0.000000 34 H 12.084325 5.293167 3.905572 0.000000 35 H 13.437233 6.253932 7.399518 4.271843 0.000000 36 H 8.657388 6.852909 5.460122 4.524652 5.861397 37 H 6.615887 10.744237 7.243303 7.070902 10.186581 38 H 4.587020 12.549811 9.268199 8.943718 11.552474 39 H 2.679201 14.685627 11.606390 11.125636 13.273519 40 H 2.681504 13.369149 11.387850 10.377143 11.208270 41 H 4.603677 10.953876 8.965027 7.964028 9.080384 42 H 10.909970 4.599997 3.844975 4.543039 6.155046 43 H 10.686282 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630168 2.217914 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559979 6.341974 4.964681 4.310061 0.000000 41 H 4.127668 4.811489 4.306961 4.963678 2.478656 42 H 2.693007 7.089650 8.500684 10.409211 8.892934 43 H 3.312478 6.035286 7.669800 9.776342 9.020969 41 42 43 41 H 0.000000 42 H 6.530405 0.000000 43 H 6.653080 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098772 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595193230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000018 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2867 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 947 578. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000000071 -0.000000147 2 9 -0.000000695 0.000000764 0.000000258 3 9 0.000000053 0.000000049 0.000000102 4 8 -0.000000444 0.000000083 -0.000000203 5 1 -0.000000463 0.000000219 -0.000000105 6 7 -0.000000827 0.000000047 -0.000000467 7 7 -0.000000444 0.000000036 -0.000000306 8 7 -0.000000460 -0.000000077 -0.000000335 9 7 0.000000222 -0.000000155 0.000000100 10 7 0.000001279 -0.000000467 0.000000394 11 6 -0.000000667 0.000000034 -0.000000383 12 6 -0.000000676 -0.000000045 -0.000000493 13 6 -0.000000256 -0.000000098 -0.000000247 14 6 -0.000000264 0.000000042 -0.000000103 15 6 -0.000000240 0.000000311 0.000000080 16 6 -0.000000440 0.000000407 0.000000132 17 6 -0.000000516 0.000000545 0.000000225 18 6 -0.000000328 0.000000626 0.000000331 19 6 -0.000000047 0.000000556 0.000000395 20 6 -0.000000056 0.000000232 0.000000206 21 6 -0.000000025 -0.000000006 0.000000001 22 6 0.000000023 -0.000000056 -0.000000052 23 6 0.000000019 -0.000000118 -0.000000135 24 6 0.000000253 -0.000000170 -0.000000025 25 6 0.000000459 -0.000000241 0.000000067 26 6 0.000000482 -0.000000299 -0.000000009 27 6 0.000000689 -0.000000409 0.000000099 28 6 0.000000884 -0.000000348 0.000000243 29 6 0.000000884 -0.000000261 0.000000254 30 6 0.000000669 -0.000000255 0.000000201 31 6 0.000001088 -0.000000396 0.000000383 32 1 -0.000000724 0.000000103 -0.000000362 33 1 -0.000000734 -0.000000052 -0.000000527 34 1 -0.000000613 0.000000438 0.000000013 35 1 -0.000000332 0.000000773 0.000000473 36 1 0.000000136 -0.000000027 0.000000064 37 1 -0.000000019 -0.000000147 -0.000000209 38 1 0.000000322 -0.000000280 -0.000000063 39 1 0.000000695 -0.000000409 0.000000082 40 1 0.000001023 -0.000000282 0.000000401 41 1 0.000000646 -0.000000185 0.000000263 42 1 -0.000000101 -0.000000162 -0.000000211 43 1 -0.000000246 -0.000000250 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001279 RMS 0.000000399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000020 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= -2.41D-11 DEPred=-6.64D-12 R= 3.63D+00 Trust test= 3.63D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00069 0.00309 0.00418 0.00504 0.00855 Eigenvalues --- 0.01216 0.01470 0.01487 0.01620 0.01737 Eigenvalues --- 0.01759 0.01806 0.01956 0.02014 0.02019 Eigenvalues --- 0.02022 0.02074 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02142 0.02161 0.02169 0.02245 Eigenvalues --- 0.02312 0.02327 0.02406 0.02444 0.02453 Eigenvalues --- 0.02517 0.03785 0.04634 0.04796 0.05489 Eigenvalues --- 0.05763 0.06420 0.06570 0.07250 0.07562 Eigenvalues --- 0.07878 0.08161 0.09496 0.12514 0.12918 Eigenvalues --- 0.14857 0.15480 0.15790 0.15906 0.15985 Eigenvalues --- 0.15995 0.16006 0.16007 0.16030 0.16115 Eigenvalues --- 0.16261 0.17342 0.19127 0.19966 0.22036 Eigenvalues --- 0.22682 0.22784 0.23063 0.23158 0.23775 Eigenvalues --- 0.23991 0.24146 0.24476 0.24538 0.24917 Eigenvalues --- 0.25079 0.25137 0.25413 0.25748 0.25922 Eigenvalues --- 0.26654 0.28195 0.31256 0.33063 0.34005 Eigenvalues --- 0.34404 0.34582 0.35028 0.35154 0.35284 Eigenvalues --- 0.35387 0.35412 0.35482 0.35571 0.35718 Eigenvalues --- 0.35920 0.36018 0.36253 0.36543 0.38942 Eigenvalues --- 0.39093 0.39840 0.40435 0.41319 0.41957 Eigenvalues --- 0.42409 0.42837 0.44144 0.44849 0.44977 Eigenvalues --- 0.45229 0.45864 0.46125 0.46130 0.48059 Eigenvalues --- 0.48264 0.49542 0.50409 0.50702 0.50940 Eigenvalues --- 0.52333 0.53117 0.53618 0.54821 0.55572 Eigenvalues --- 0.58847 0.65353 1.25675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.04619766D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67980 0.32020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 0.00000 3.38335 R2 3.21036 -0.00000 -0.00000 0.00000 -0.00000 3.21036 R3 2.56078 0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 -0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 -0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 -0.00000 -0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 -0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 -0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 -0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 -0.00000 -0.00000 0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 -0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 -0.00000 -0.00000 -0.00000 -0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 -0.00000 -0.00000 -0.00000 -0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 -0.00000 -0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 -0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R27 2.64458 0.00000 0.00000 0.00000 0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 -0.00000 0.00000 2.58733 R31 2.61602 -0.00000 -0.00000 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1.78509 -0.00000 -0.00000 -0.00000 -0.00000 1.78509 A5 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 0.00000 0.00000 -0.00000 -0.00000 2.11190 A7 2.25967 -0.00000 -0.00000 0.00000 0.00000 2.25967 A8 1.96456 -0.00000 -0.00000 0.00000 -0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 -0.00000 0.00000 2.15019 A11 2.12145 -0.00000 -0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 -0.00000 0.00000 -0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 -0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 -0.00000 -0.00000 0.00000 0.00000 1.96875 A16 1.87594 0.00000 0.00000 -0.00000 -0.00000 1.87594 A17 1.90512 -0.00000 -0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 -0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 0.00000 0.00000 1.88273 A20 1.91392 0.00000 0.00000 -0.00000 0.00000 1.91392 A21 1.83141 -0.00000 -0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.050678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177829 5.329228 7.730226 2 9 0 -0.352474 7.442784 1.382457 3 9 0 2.911023 10.177850 4.807653 4 8 0 2.682636 5.922034 5.015284 5 1 0 1.733426 5.730346 4.977673 6 7 0 5.247895 6.055614 1.650987 7 7 0 4.962064 8.134405 2.519942 8 7 0 4.760494 7.181961 3.475028 9 7 0 1.860823 7.715370 8.756005 10 7 0 -0.062202 9.163213 15.993526 11 6 0 5.250022 7.406132 1.452427 12 6 0 4.932711 5.954863 2.932706 13 6 0 4.388217 7.547652 4.827108 14 6 0 2.872758 7.325374 5.117549 15 6 0 1.983341 8.111509 4.084757 16 6 0 1.174383 7.414391 3.177098 17 6 0 0.426995 8.132316 2.250378 18 6 0 0.410615 9.531577 2.233929 19 6 0 1.240625 10.206251 3.112167 20 6 0 2.017307 9.506970 3.996676 21 6 0 2.518055 7.838147 6.464917 22 6 0 2.178758 7.114525 7.595243 23 6 0 1.753546 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077120 6.424793 12.166347 27 6 0 0.734940 6.895690 13.427232 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769206 9.174219 12.574587 30 6 0 1.110831 8.693121 11.318217 31 6 0 0.224915 8.765770 14.938109 32 1 0 5.475518 7.864054 0.499091 33 1 0 4.818629 5.044451 3.501853 34 1 0 1.149745 6.332848 3.137409 35 1 0 -0.289864 10.037273 1.571076 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607352 4.609552 9.979814 38 1 0 1.197190 5.356369 12.027539 39 1 0 0.589824 6.202769 14.248188 40 1 0 0.648700 10.239222 12.738151 41 1 0 1.258608 9.380722 10.494331 42 1 0 4.640093 8.596539 4.962889 43 1 0 4.957696 6.938588 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849094 5.775853 5.693711 4.232835 4.850168 7 N 6.539728 5.478734 3.689995 4.039444 4.716360 8 N 5.311261 5.530762 3.764544 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269935 10 N 9.380794 14.714872 11.618662 11.771201 11.677238 11 C 7.291273 5.603053 4.940737 4.635511 5.253767 12 C 5.567495 5.705293 5.043438 3.066113 3.803646 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527965 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716665 4.206047 2.886540 2.994319 23 C 1.698850 8.486376 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932267 4.896267 25 C 4.011060 9.847835 7.101514 6.395432 6.336177 26 C 4.700106 10.925764 8.461620 7.346302 7.251899 27 C 6.082072 12.106129 9.476552 8.689211 8.587785 28 C 6.793522 12.319773 9.329916 9.183300 9.101004 29 C 6.343185 11.380677 8.119108 8.448727 8.396612 30 C 5.032686 10.120471 6.916109 7.062327 7.026248 31 C 8.220539 13.632291 10.575220 10.610828 10.521392 32 H 8.342027 5.909594 5.522137 5.653993 6.213989 33 H 4.993402 6.081459 5.629908 2.760994 3.488119 34 H 4.812295 2.562904 4.547071 2.458646 2.022440 35 H 8.135744 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261893 7.710821 5.246466 5.127719 38 H 4.407866 10.957752 8.849330 7.190149 7.080114 39 H 6.765254 12.959653 10.502997 9.471283 9.352725 40 H 7.178132 11.737726 8.247101 9.078419 9.040554 41 H 4.989975 9.453964 5.975299 6.634029 6.632060 42 H 4.939253 6.251110 2.348260 3.314719 4.082156 43 H 3.891804 6.758545 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815181 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389832 3.430350 2.506391 3.796639 11.413961 15 C 4.561497 3.364813 2.991390 4.689615 12.128854 16 C 4.557279 3.911113 3.605964 5.629031 12.994166 17 C 5.283278 4.543074 4.602407 6.674795 13.790438 18 C 5.985100 4.769653 5.097301 6.923813 13.772646 19 C 5.951558 4.300277 4.654833 6.200164 12.989022 20 C 5.277386 3.568791 3.633574 5.087783 12.180597 21 C 5.814067 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877553 4.862724 1.345164 8.930296 23 C 8.489893 8.011752 6.828861 2.312322 7.791516 24 C 8.901532 8.063345 7.018164 1.345298 6.878061 25 C 10.325229 9.372767 8.383132 2.446082 5.402306 26 C 11.318324 10.538914 9.469931 3.729640 4.841931 27 C 12.639321 11.763161 10.739339 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079394 2.596644 29 C 12.211035 10.943362 10.134173 4.231009 3.518594 30 C 10.840991 9.620489 8.781758 2.843135 4.843089 31 C 14.461081 13.306016 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029562 34 H 4.368196 4.261531 3.724578 5.829719 13.219665 35 H 6.821053 5.666039 6.106059 7.851108 14.450706 36 H 6.326919 4.811956 4.211762 2.560583 9.753044 37 H 9.204022 8.906649 7.672799 3.347844 7.725799 38 H 11.161092 10.596516 9.443271 4.087569 5.639786 39 H 13.431633 12.664891 11.593718 5.836735 3.497938 40 H 12.711427 11.289250 10.585800 4.867911 3.501520 41 H 10.255510 8.880303 8.146679 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241550 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425539 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050579 4.761580 3.854034 2.405741 18 C 5.343044 5.807799 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537899 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639108 4.763542 5.902867 24 C 9.067852 7.623205 5.684939 4.818056 5.814724 25 C 10.432741 9.049769 7.005347 6.189095 7.091686 26 C 11.539680 10.017313 8.129490 7.329455 8.305320 27 C 12.807906 11.342024 9.366622 8.591025 9.503607 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120490 10.984757 8.704389 7.965586 8.641798 30 C 10.776041 9.613616 7.361240 6.589643 7.309069 31 C 14.455584 13.198266 11.002237 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328668 5.011341 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849485 2.806214 2.180823 35 H 6.134110 6.767230 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686320 37 H 9.685362 7.907567 6.551032 5.711267 6.867079 38 H 11.509125 9.850294 8.174996 7.377836 8.443731 39 H 13.671029 12.122799 10.246621 9.478428 10.434582 40 H 12.512639 11.526285 9.154952 8.456389 9.010530 41 H 10.079009 9.078200 6.728448 5.978271 6.574099 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540781 5.715955 6.141022 5.526013 4.324297 23 C 6.509103 7.707572 8.309212 7.852088 6.713300 24 C 6.610696 7.702137 8.074538 7.452027 6.352282 25 C 7.919207 8.922280 9.174648 8.490773 7.467096 26 C 9.044079 10.082893 10.428292 9.813477 8.782215 27 C 10.272653 11.249272 11.504048 10.845095 9.869075 28 C 10.513966 11.390271 11.474954 10.722582 9.826282 29 C 9.569428 10.382290 10.353043 9.530200 8.674621 30 C 8.241177 9.110863 9.149732 8.345398 7.422198 31 C 11.876408 12.705141 12.728595 11.956569 11.112021 32 H 5.086618 5.350379 5.607454 5.499852 5.185701 33 H 4.359198 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370993 8.575971 9.255120 8.866911 7.742785 38 H 9.086598 10.192739 10.675479 10.149241 9.077160 39 H 11.152523 12.153070 12.468180 11.851682 10.865034 40 H 9.983474 10.699607 10.530723 9.644223 8.878214 41 H 7.577298 8.379311 8.305185 7.428201 6.543019 42 H 4.074024 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860394 9.907003 10.068040 11.413892 33 H 4.677299 5.292444 6.633101 7.236828 8.683987 34 H 3.900065 4.641354 6.316110 6.645579 8.018839 35 H 6.055596 7.136325 9.255104 8.987702 10.027562 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858777 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868247 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494655 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114525 43 H 2.762208 3.465097 5.203449 5.370446 6.685025 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551584 13.803899 14.028653 13.026263 11.695783 33 H 9.538223 10.891131 11.453356 10.759522 9.389148 34 H 9.029699 10.313550 10.694856 9.862988 8.514577 35 H 11.277342 12.308054 12.226392 11.088000 9.938584 36 H 6.273537 7.347523 7.337419 6.239079 4.936966 37 H 2.890878 4.227554 5.280982 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324726 9.475663 9.584971 8.558938 7.270159 43 H 7.702342 8.952915 9.309843 8.492790 7.165694 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084326 5.293168 3.905572 0.000000 35 H 13.437235 6.253932 7.399518 4.271843 0.000000 36 H 8.657388 6.852909 5.460122 4.524652 5.861397 37 H 6.615887 10.744236 7.243302 7.070903 10.186583 38 H 4.587020 12.549808 9.268194 8.943722 11.552481 39 H 2.679201 14.685624 11.606387 11.125640 13.273525 40 H 2.681504 13.369151 11.387851 10.377141 11.208268 41 H 4.603677 10.953878 8.965029 7.964025 9.080381 42 H 10.909969 4.599996 3.844975 4.543039 6.155046 43 H 10.686281 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630167 2.217914 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559980 6.341973 4.964681 4.310061 0.000000 41 H 4.127669 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500679 10.409207 8.892937 43 H 3.312478 6.035285 7.669794 9.776337 9.020972 41 42 43 41 H 0.000000 42 H 6.530409 0.000000 43 H 6.653083 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595092591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1992 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 4 cycles NFock= 4 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 -0.000000202 -0.000000069 -0.000000166 2 9 -0.000000665 0.000000790 0.000000294 3 9 0.000000111 0.000000099 0.000000149 4 8 -0.000000439 0.000000090 -0.000000200 5 1 -0.000000471 0.000000217 -0.000000105 6 7 -0.000000818 0.000000031 -0.000000500 7 7 -0.000000450 -0.000000008 -0.000000281 8 7 -0.000000460 -0.000000048 -0.000000345 9 7 0.000000234 -0.000000146 0.000000056 10 7 0.000001286 -0.000000477 0.000000367 11 6 -0.000000670 0.000000063 -0.000000381 12 6 -0.000000685 -0.000000021 -0.000000453 13 6 -0.000000245 -0.000000117 -0.000000271 14 6 -0.000000246 0.000000053 -0.000000099 15 6 -0.000000250 0.000000205 0.000000086 16 6 -0.000000481 0.000000439 0.000000079 17 6 -0.000000481 0.000000614 0.000000251 18 6 -0.000000322 0.000000559 0.000000352 19 6 -0.000000129 0.000000546 0.000000303 20 6 -0.000000090 0.000000232 0.000000184 21 6 -0.000000026 -0.000000018 -0.000000004 22 6 0.000000018 -0.000000051 -0.000000028 23 6 0.000000021 -0.000000143 -0.000000142 24 6 0.000000240 -0.000000148 -0.000000026 25 6 0.000000462 -0.000000238 0.000000080 26 6 0.000000475 -0.000000297 0.000000012 27 6 0.000000688 -0.000000408 0.000000097 28 6 0.000000893 -0.000000367 0.000000217 29 6 0.000000884 -0.000000261 0.000000254 30 6 0.000000670 -0.000000242 0.000000201 31 6 0.000001072 -0.000000374 0.000000439 32 1 -0.000000722 0.000000103 -0.000000372 33 1 -0.000000733 -0.000000064 -0.000000525 34 1 -0.000000609 0.000000448 0.000000017 35 1 -0.000000310 0.000000765 0.000000496 36 1 0.000000134 -0.000000019 0.000000065 37 1 -0.000000021 -0.000000171 -0.000000190 38 1 0.000000315 -0.000000292 -0.000000068 39 1 0.000000686 -0.000000408 0.000000081 40 1 0.000001031 -0.000000279 0.000000406 41 1 0.000000655 -0.000000183 0.000000262 42 1 -0.000000099 -0.000000159 -0.000000209 43 1 -0.000000250 -0.000000247 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001286 RMS 0.000000399 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 0.000000013 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= 5.91D-12 DEPred=-1.05D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00342 0.00420 0.00502 0.00856 Eigenvalues --- 0.01210 0.01469 0.01485 0.01620 0.01737 Eigenvalues --- 0.01759 0.01807 0.01956 0.02014 0.02019 Eigenvalues --- 0.02022 0.02067 0.02084 0.02089 0.02127 Eigenvalues --- 0.02133 0.02141 0.02161 0.02170 0.02245 Eigenvalues --- 0.02293 0.02326 0.02405 0.02443 0.02453 Eigenvalues --- 0.02515 0.03780 0.04684 0.04798 0.05485 Eigenvalues --- 0.05748 0.06475 0.06482 0.07263 0.07585 Eigenvalues --- 0.07880 0.08163 0.09498 0.12528 0.12893 Eigenvalues --- 0.14851 0.15460 0.15793 0.15908 0.15987 Eigenvalues --- 0.15995 0.16006 0.16007 0.16031 0.16116 Eigenvalues --- 0.16257 0.17315 0.19125 0.19912 0.22036 Eigenvalues --- 0.22690 0.22782 0.23066 0.23144 0.23776 Eigenvalues --- 0.23991 0.24146 0.24477 0.24545 0.24917 Eigenvalues --- 0.25082 0.25133 0.25412 0.25746 0.25918 Eigenvalues --- 0.26656 0.28192 0.31256 0.33074 0.33943 Eigenvalues --- 0.34415 0.34590 0.35029 0.35159 0.35287 Eigenvalues --- 0.35386 0.35411 0.35477 0.35571 0.35720 Eigenvalues --- 0.35920 0.36012 0.36267 0.36560 0.38936 Eigenvalues --- 0.39049 0.39851 0.40394 0.41319 0.41957 Eigenvalues --- 0.42387 0.42766 0.44154 0.44865 0.44974 Eigenvalues --- 0.45243 0.45866 0.46126 0.46129 0.48052 Eigenvalues --- 0.48265 0.49554 0.50438 0.50689 0.50954 Eigenvalues --- 0.52346 0.53117 0.53611 0.54815 0.55514 Eigenvalues --- 0.58830 0.65298 1.25649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.20230649D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.46448655D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 -0.00000 0.00000 -0.00000 -0.00000 3.38335 R2 3.21036 -0.00000 0.00000 -0.00000 -0.00000 3.21036 R3 2.56078 -0.00000 0.00000 0.00000 0.00000 2.56078 R4 2.60925 0.00000 0.00000 0.00000 0.00000 2.60925 R5 1.83134 0.00000 0.00000 -0.00000 -0.00000 1.83134 R6 2.68312 -0.00000 0.00000 -0.00000 -0.00000 2.68312 R7 2.57955 0.00000 0.00000 0.00000 0.00000 2.57955 R8 2.50151 0.00000 0.00000 0.00000 0.00000 2.50151 R9 2.57722 -0.00000 0.00000 -0.00000 -0.00000 2.57722 R10 2.50193 -0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 -0.00000 0.00000 -0.00000 -0.00000 2.55605 R12 2.73876 -0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 -0.00000 0.00000 -0.00000 -0.00000 2.54199 R14 2.54225 -0.00000 0.00000 -0.00000 -0.00000 2.54225 R15 2.19916 -0.00000 0.00000 -0.00000 -0.00000 2.19916 R16 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 -0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 0.00000 0.00000 0.00000 0.00000 2.64847 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62720 -0.00000 0.00000 -0.00000 -0.00000 2.62720 R26 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 0.00000 0.00000 0.00000 0.00000 2.61535 R29 2.05778 -0.00000 0.00000 0.00000 0.00000 2.05778 R30 2.58733 0.00000 0.00000 0.00000 0.00000 2.58733 R31 2.61602 -0.00000 0.00000 -0.00000 -0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R33 2.65458 -0.00000 0.00000 0.00000 0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 -0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 A1 1.55041 -0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 0.00000 0.00000 1.90652 A3 1.78904 -0.00000 0.00000 -0.00000 -0.00000 1.78904 A4 1.78509 0.00000 0.00000 0.00000 0.00000 1.78509 A5 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 -0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.15019 0.00000 0.00000 -0.00000 -0.00000 2.15019 A11 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 -0.00000 0.00000 -0.00000 -0.00000 2.21395 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96875 -0.00000 0.00000 -0.00000 -0.00000 1.96875 A16 1.87594 0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 0.00000 0.00000 0.00000 0.00000 1.91717 A19 1.88273 0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 -0.00000 0.00000 0.00000 0.00000 1.91392 A21 1.83141 -0.00000 0.00000 0.00000 0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A24 1.93475 -0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A26 1.86302 -0.00000 0.00000 -0.00000 -0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A29 2.05952 -0.00000 0.00000 -0.00000 -0.00000 2.05952 A30 2.07732 0.00000 0.00000 -0.00000 -0.00000 2.07732 A31 2.13391 -0.00000 0.00000 0.00000 0.00000 2.13391 A32 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A33 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 A37 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 A38 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A39 2.09576 -0.00000 0.00000 -0.00000 -0.00000 2.09576 A40 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 A41 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A42 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A43 2.23831 -0.00000 0.00000 0.00000 0.00000 2.23831 A44 2.03624 -0.00000 0.00000 -0.00000 -0.00000 2.03624 A45 2.00864 0.00000 0.00000 0.00000 0.00000 2.00864 A46 1.96083 0.00000 0.00000 0.00000 0.00000 1.96083 A47 2.19311 -0.00000 0.00000 0.00000 0.00000 2.19311 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95159 0.00000 0.00000 0.00000 0.00000 1.95159 A50 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 0.00000 0.00000 -0.00000 -0.00000 1.99733 A53 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 0.00000 0.00000 2.10726 A59 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A60 2.06886 -0.00000 0.00000 -0.00000 -0.00000 2.06886 A61 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 0.00000 0.00000 2.10743 A71 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 -0.00000 -0.00000 2.09670 A73 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D2 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D3 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D5 -2.91137 0.00000 0.00000 0.00000 0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 0.00000 0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 0.00000 0.00000 1.27648 D8 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D9 3.13681 0.00000 0.00000 0.00000 0.00000 3.13681 D10 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 -0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 0.00000 0.00000 0.00000 0.00000 -3.12048 D14 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 0.00000 0.00000 0.00000 0.00000 -3.13607 D18 3.11961 -0.00000 0.00000 -0.00000 -0.00000 3.11961 D19 -0.02132 -0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79296 -0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D27 -3.08598 -0.00000 0.00000 -0.00000 -0.00000 -3.08598 D28 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 -0.00000 -0.00000 3.14019 D30 1.12751 -0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 -0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 -0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 -0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 -0.00000 0.00000 -0.00000 -0.00000 -3.13025 D41 1.99485 -0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 -0.00000 -0.00000 1.00990 D45 0.12300 -0.00000 0.00000 -0.00000 -0.00000 0.12300 D46 -3.01584 0.00000 0.00000 -0.00000 -0.00000 -3.01584 D47 -1.91342 -0.00000 0.00000 -0.00000 -0.00000 -1.91342 D48 1.23093 -0.00000 0.00000 -0.00000 -0.00000 1.23093 D49 2.26341 -0.00000 0.00000 -0.00000 -0.00000 2.26341 D50 -0.87543 -0.00000 0.00000 -0.00000 -0.00000 -0.87543 D51 -3.11039 -0.00000 0.00000 -0.00000 -0.00000 -3.11039 D52 -0.02581 -0.00000 0.00000 -0.00000 -0.00000 -0.02581 D53 -0.01978 -0.00000 0.00000 -0.00000 -0.00000 -0.01978 D54 3.06479 0.00000 0.00000 0.00000 0.00000 3.06479 D55 0.05325 0.00000 0.00000 0.00000 0.00000 0.05325 D56 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D57 -3.03652 -0.00000 0.00000 0.00000 0.00000 -3.03652 D58 0.06269 0.00000 0.00000 0.00000 0.00000 0.06269 D59 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 -0.00000 -0.00000 -0.05093 D61 0.05791 -0.00000 0.00000 -0.00000 -0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 -0.00000 -0.00000 -3.13760 D63 -3.11643 0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 -0.00000 0.00000 -0.00000 -0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04624 0.00000 0.00000 0.00000 0.00000 3.04624 D69 3.06427 0.00000 0.00000 -0.00000 -0.00000 3.06427 D70 -0.03400 -0.00000 0.00000 -0.00000 -0.00000 -0.03400 D71 0.06694 -0.00000 0.00000 0.00000 0.00000 0.06694 D72 -3.12631 0.00000 0.00000 0.00000 0.00000 -3.12631 D73 -3.07737 -0.00000 0.00000 -0.00000 -0.00000 -3.07737 D74 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D76 3.13761 0.00000 0.00000 0.00000 0.00000 3.13761 D77 -3.12978 -0.00000 0.00000 -0.00000 -0.00000 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09283 0.00000 0.00000 0.00000 0.00000 -3.09283 D80 0.04889 0.00000 0.00000 0.00000 0.00000 0.04889 D81 0.05837 -0.00000 0.00000 0.00000 0.00000 0.05837 D82 -3.08310 -0.00000 0.00000 0.00000 0.00000 -3.08310 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D85 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-5.894600D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7904 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6989 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3551 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3808 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9691 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4198 -DE/DX = 0.0 ! ! R7 R(6,11) 1.365 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3237 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3638 -DE/DX = 0.0 ! ! R10 R(7,11) 1.324 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3526 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4493 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3452 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3453 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1637 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.559 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0872 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5734 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4846 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3987 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3903 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3995 -DE/DX = 0.0 ! ! R28 R(18,19) 1.384 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3692 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3843 -DE/DX = 0.0 ! ! R32 R(21,36) 1.084 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4047 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0807 -DE/DX = 0.0 ! ! R35 R(24,25) 1.476 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4059 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3888 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0841 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4057 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4329 -DE/DX = 0.0 ! ! R44 R(29,30) 1.388 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8322 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2353 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5044 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2778 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5097 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0031 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4697 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.561 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2516 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1968 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5504 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4558 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8502 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.694 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.8009 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.4835 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1551 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.8458 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8727 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6597 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9318 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7681 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0085 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8527 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6146 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7433 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.189 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7421 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.002 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0216 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2641 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6359 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.255 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6374 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0361 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.2254 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6212 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0709 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.078 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.6132 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8978 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.4445 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2456 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6678 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0865 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3472 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6562 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9396 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8178 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2563 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9248 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4387 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1566 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4026 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6287 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3952 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9761 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.737 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7256 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5369 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8162 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.253 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9308 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9114 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9889 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0997 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8125 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8978 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2897 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7467 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1214 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1319 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9784 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9914 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3524 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.932 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.034 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6851 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8091 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.5983 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.137 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1376 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.726 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2439 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7164 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1757 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.7906 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0226 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5732 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2785 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6837 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7406 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2216 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.7293 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.5036 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.3729 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.5794 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.1877 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.3184 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5866 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.8134 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.573 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9198 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.6015 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2153 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.422 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.5174 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.6658 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5409 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -56.0323 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.849 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9442 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3835 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3503 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.2967 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.67 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1704 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8629 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.0474 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7947 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.6309 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.527 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.6839 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.1583 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.212 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.4787 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1335 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.5998 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0508 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.3779 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9797 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.5916 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8293 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9182 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.3178 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7711 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5585 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.6411 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5719 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.2285 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1112 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.537 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5695 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.948 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8355 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.1244 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3203 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7198 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2947 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.772 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3232 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.154 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2062 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8011 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3442 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6485 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8729 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3714 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1198 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6358 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8839 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0567 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.109 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9504 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.043 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9591 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7179 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1982 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0462 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9833 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8701 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1003 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0569 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9718 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9727 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0014 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0215 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9615 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9497 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177829 5.329228 7.730226 2 9 0 -0.352474 7.442784 1.382457 3 9 0 2.911023 10.177850 4.807653 4 8 0 2.682636 5.922034 5.015284 5 1 0 1.733426 5.730346 4.977673 6 7 0 5.247895 6.055614 1.650987 7 7 0 4.962064 8.134405 2.519942 8 7 0 4.760494 7.181961 3.475028 9 7 0 1.860823 7.715370 8.756005 10 7 0 -0.062202 9.163213 15.993526 11 6 0 5.250022 7.406132 1.452427 12 6 0 4.932711 5.954863 2.932706 13 6 0 4.388217 7.547652 4.827108 14 6 0 2.872758 7.325374 5.117549 15 6 0 1.983341 8.111509 4.084757 16 6 0 1.174383 7.414391 3.177098 17 6 0 0.426995 8.132316 2.250378 18 6 0 0.410615 9.531577 2.233929 19 6 0 1.240625 10.206251 3.112167 20 6 0 2.017307 9.506970 3.996676 21 6 0 2.518055 7.838147 6.464917 22 6 0 2.178758 7.114525 7.595243 23 6 0 1.753546 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077120 6.424793 12.166347 27 6 0 0.734940 6.895690 13.427232 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769206 9.174219 12.574587 30 6 0 1.110831 8.693121 11.318217 31 6 0 0.224915 8.765770 14.938109 32 1 0 5.475518 7.864054 0.499091 33 1 0 4.818629 5.044451 3.501853 34 1 0 1.149745 6.332848 3.137409 35 1 0 -0.289864 10.037273 1.571076 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607352 4.609552 9.979814 38 1 0 1.197190 5.356369 12.027539 39 1 0 0.589824 6.202769 14.248188 40 1 0 0.648700 10.239222 12.738151 41 1 0 1.258608 9.380722 10.494331 42 1 0 4.640093 8.596539 4.962889 43 1 0 4.957696 6.938588 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849094 5.775853 5.693711 4.232835 4.850168 7 N 6.539728 5.478734 3.689995 4.039444 4.716360 8 N 5.311261 5.530762 3.764544 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269935 10 N 9.380794 14.714872 11.618662 11.771201 11.677238 11 C 7.291273 5.603053 4.940737 4.635511 5.253767 12 C 5.567495 5.705293 5.043438 3.066113 3.803646 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527965 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716665 4.206047 2.886540 2.994319 23 C 1.698850 8.486376 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932267 4.896267 25 C 4.011060 9.847835 7.101514 6.395432 6.336177 26 C 4.700106 10.925764 8.461620 7.346302 7.251899 27 C 6.082072 12.106129 9.476552 8.689211 8.587785 28 C 6.793522 12.319773 9.329916 9.183300 9.101004 29 C 6.343185 11.380677 8.119108 8.448727 8.396612 30 C 5.032686 10.120471 6.916109 7.062327 7.026248 31 C 8.220539 13.632291 10.575220 10.610828 10.521392 32 H 8.342027 5.909594 5.522137 5.653993 6.213989 33 H 4.993402 6.081459 5.629908 2.760994 3.488119 34 H 4.812295 2.562904 4.547071 2.458646 2.022440 35 H 8.135744 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261893 7.710821 5.246466 5.127719 38 H 4.407866 10.957752 8.849330 7.190149 7.080114 39 H 6.765254 12.959653 10.502997 9.471283 9.352725 40 H 7.178132 11.737726 8.247101 9.078419 9.040554 41 H 4.989975 9.453964 5.975299 6.634029 6.632060 42 H 4.939253 6.251110 2.348260 3.314719 4.082156 43 H 3.891804 6.758545 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815181 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389832 3.430350 2.506391 3.796639 11.413961 15 C 4.561497 3.364813 2.991390 4.689615 12.128854 16 C 4.557279 3.911113 3.605964 5.629031 12.994166 17 C 5.283278 4.543074 4.602407 6.674795 13.790438 18 C 5.985100 4.769653 5.097301 6.923813 13.772646 19 C 5.951558 4.300277 4.654833 6.200164 12.989022 20 C 5.277386 3.568791 3.633574 5.087783 12.180597 21 C 5.814067 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877553 4.862724 1.345164 8.930296 23 C 8.489893 8.011752 6.828861 2.312322 7.791516 24 C 8.901532 8.063345 7.018164 1.345298 6.878061 25 C 10.325229 9.372767 8.383132 2.446082 5.402306 26 C 11.318324 10.538914 9.469931 3.729640 4.841931 27 C 12.639321 11.763161 10.739339 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079394 2.596644 29 C 12.211035 10.943362 10.134173 4.231009 3.518594 30 C 10.840991 9.620489 8.781758 2.843135 4.843089 31 C 14.461081 13.306016 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029562 34 H 4.368196 4.261531 3.724578 5.829719 13.219665 35 H 6.821053 5.666039 6.106059 7.851108 14.450706 36 H 6.326919 4.811956 4.211762 2.560583 9.753044 37 H 9.204022 8.906649 7.672799 3.347844 7.725799 38 H 11.161092 10.596516 9.443271 4.087569 5.639786 39 H 13.431633 12.664891 11.593718 5.836735 3.497938 40 H 12.711427 11.289250 10.585800 4.867911 3.501520 41 H 10.255510 8.880303 8.146679 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241550 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425539 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050579 4.761580 3.854034 2.405741 18 C 5.343044 5.807799 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537899 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639108 4.763542 5.902867 24 C 9.067852 7.623205 5.684939 4.818056 5.814724 25 C 10.432741 9.049769 7.005347 6.189095 7.091686 26 C 11.539680 10.017313 8.129490 7.329455 8.305320 27 C 12.807906 11.342024 9.366622 8.591025 9.503607 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120490 10.984757 8.704389 7.965586 8.641798 30 C 10.776041 9.613616 7.361240 6.589643 7.309069 31 C 14.455584 13.198266 11.002237 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328668 5.011341 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849485 2.806214 2.180823 35 H 6.134110 6.767230 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686320 37 H 9.685362 7.907567 6.551032 5.711267 6.867079 38 H 11.509125 9.850294 8.174996 7.377836 8.443731 39 H 13.671029 12.122799 10.246621 9.478428 10.434582 40 H 12.512639 11.526285 9.154952 8.456389 9.010530 41 H 10.079009 9.078200 6.728448 5.978271 6.574099 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540781 5.715955 6.141022 5.526013 4.324297 23 C 6.509103 7.707572 8.309212 7.852088 6.713300 24 C 6.610696 7.702137 8.074538 7.452027 6.352282 25 C 7.919207 8.922280 9.174648 8.490773 7.467096 26 C 9.044079 10.082893 10.428292 9.813477 8.782215 27 C 10.272653 11.249272 11.504048 10.845095 9.869075 28 C 10.513966 11.390271 11.474954 10.722582 9.826282 29 C 9.569428 10.382290 10.353043 9.530200 8.674621 30 C 8.241177 9.110863 9.149732 8.345398 7.422198 31 C 11.876408 12.705141 12.728595 11.956569 11.112021 32 H 5.086618 5.350379 5.607454 5.499852 5.185701 33 H 4.359198 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370993 8.575971 9.255120 8.866911 7.742785 38 H 9.086598 10.192739 10.675479 10.149241 9.077160 39 H 11.152523 12.153070 12.468180 11.851682 10.865034 40 H 9.983474 10.699607 10.530723 9.644223 8.878214 41 H 7.577298 8.379311 8.305185 7.428201 6.543019 42 H 4.074024 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860394 9.907003 10.068040 11.413892 33 H 4.677299 5.292444 6.633101 7.236828 8.683987 34 H 3.900065 4.641354 6.316110 6.645579 8.018839 35 H 6.055596 7.136325 9.255104 8.987702 10.027562 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858777 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868247 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494655 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114525 43 H 2.762208 3.465097 5.203449 5.370446 6.685025 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551584 13.803899 14.028653 13.026263 11.695783 33 H 9.538223 10.891131 11.453356 10.759522 9.389148 34 H 9.029699 10.313550 10.694856 9.862988 8.514577 35 H 11.277342 12.308054 12.226392 11.088000 9.938584 36 H 6.273537 7.347523 7.337419 6.239079 4.936966 37 H 2.890878 4.227554 5.280982 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324726 9.475663 9.584971 8.558938 7.270159 43 H 7.702342 8.952915 9.309843 8.492790 7.165694 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084326 5.293168 3.905572 0.000000 35 H 13.437235 6.253932 7.399518 4.271843 0.000000 36 H 8.657388 6.852909 5.460122 4.524652 5.861397 37 H 6.615887 10.744236 7.243302 7.070903 10.186583 38 H 4.587020 12.549808 9.268194 8.943722 11.552481 39 H 2.679201 14.685624 11.606387 11.125640 13.273525 40 H 2.681504 13.369151 11.387851 10.377141 11.208268 41 H 4.603677 10.953878 8.965029 7.964025 9.080381 42 H 10.909969 4.599996 3.844975 4.543039 6.155046 43 H 10.686281 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630167 2.217914 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559980 6.341973 4.964681 4.310061 0.000000 41 H 4.127669 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500679 10.409207 8.892937 43 H 3.312478 6.035285 7.669794 9.776337 9.020972 41 42 43 41 H 0.000000 42 H 6.530409 0.000000 43 H 6.653083 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95673 -24.70650 -24.70394 -19.19403 -14.42958 Alpha occ. eigenvalues -- -14.37250 -14.36334 -14.34899 -14.33129 -10.30260 Alpha occ. eigenvalues -- -10.29046 -10.27538 -10.27100 -10.26812 -10.26651 Alpha occ. eigenvalues -- -10.25786 -10.25390 -10.25316 -10.24912 -10.24431 Alpha occ. eigenvalues -- -10.23750 -10.23647 -10.22757 -10.22620 -10.22503 Alpha occ. eigenvalues -- -10.22245 -10.21718 -10.20526 -10.19829 -10.17697 Alpha occ. eigenvalues -- -8.01677 -5.98038 -5.97675 -5.97461 -1.21646 Alpha occ. eigenvalues -- -1.20746 -1.08374 -1.07106 -1.00089 -0.92001 Alpha occ. eigenvalues -- -0.91129 -0.88960 -0.87053 -0.85095 -0.83959 Alpha occ. eigenvalues -- -0.83741 -0.80901 -0.77778 -0.77588 -0.75032 Alpha occ. eigenvalues -- -0.74088 -0.72230 -0.67435 -0.66465 -0.63781 Alpha occ. eigenvalues -- -0.63374 -0.61872 -0.61045 -0.60565 -0.59615 Alpha occ. eigenvalues -- -0.58193 -0.57187 -0.55171 -0.54771 -0.53418 Alpha occ. eigenvalues -- -0.52576 -0.51684 -0.50633 -0.49852 -0.49421 Alpha occ. eigenvalues -- -0.48208 -0.47188 -0.46497 -0.46271 -0.45660 Alpha occ. eigenvalues -- -0.45369 -0.44847 -0.44441 -0.43711 -0.43490 Alpha occ. eigenvalues -- -0.42902 -0.42592 -0.42163 -0.41715 -0.41260 Alpha occ. eigenvalues -- -0.41016 -0.39177 -0.38792 -0.37748 -0.37576 Alpha occ. eigenvalues -- -0.37375 -0.36658 -0.36240 -0.34859 -0.34321 Alpha occ. eigenvalues -- -0.33494 -0.32639 -0.32485 -0.31697 -0.31078 Alpha occ. eigenvalues -- -0.29462 -0.28442 -0.28207 -0.27167 -0.26153 Alpha occ. eigenvalues -- -0.25738 -0.23636 -0.18983 Alpha virt. eigenvalues -- -0.15874 -0.07901 -0.03112 -0.02136 -0.00513 Alpha virt. eigenvalues -- -0.00211 0.00156 0.00879 0.02358 0.02869 Alpha virt. eigenvalues -- 0.04658 0.05491 0.07398 0.09250 0.09359 Alpha virt. eigenvalues -- 0.09918 0.10853 0.11857 0.12863 0.13138 Alpha virt. eigenvalues -- 0.13835 0.14356 0.14607 0.15570 0.15993 Alpha virt. eigenvalues -- 0.16512 0.16571 0.16756 0.17599 0.18022 Alpha virt. eigenvalues -- 0.19089 0.19456 0.19763 0.20740 0.21302 Alpha virt. eigenvalues -- 0.22462 0.22921 0.23955 0.24533 0.25582 Alpha virt. eigenvalues -- 0.26339 0.27789 0.28538 0.29141 0.30035 Alpha virt. eigenvalues -- 0.31228 0.31792 0.33229 0.33517 0.34161 Alpha virt. eigenvalues -- 0.35278 0.36144 0.37641 0.38880 0.39197 Alpha virt. eigenvalues -- 0.40113 0.41835 0.43207 0.43849 0.45926 Alpha virt. eigenvalues -- 0.46627 0.47267 0.48126 0.48220 0.48882 Alpha virt. eigenvalues -- 0.49290 0.50235 0.50901 0.52147 0.52482 Alpha virt. eigenvalues -- 0.52768 0.53019 0.53372 0.53683 0.54283 Alpha virt. eigenvalues -- 0.54759 0.54960 0.55889 0.56356 0.56616 Alpha virt. eigenvalues -- 0.57192 0.57631 0.58151 0.58475 0.58758 Alpha virt. eigenvalues -- 0.59062 0.60031 0.60455 0.60877 0.60972 Alpha virt. eigenvalues -- 0.62582 0.62801 0.63587 0.64076 0.64718 Alpha virt. eigenvalues -- 0.64874 0.65028 0.65345 0.65747 0.66498 Alpha virt. eigenvalues -- 0.68654 0.68880 0.69197 0.70116 0.70792 Alpha virt. eigenvalues -- 0.71009 0.71522 0.72561 0.73550 0.74539 Alpha virt. eigenvalues -- 0.74793 0.75844 0.75996 0.76367 0.76998 Alpha virt. eigenvalues -- 0.77654 0.77889 0.78228 0.78883 0.79207 Alpha virt. eigenvalues -- 0.80558 0.80950 0.81631 0.81933 0.82042 Alpha virt. eigenvalues -- 0.82604 0.83214 0.84291 0.84576 0.85162 Alpha virt. eigenvalues -- 0.85546 0.86350 0.86461 0.87215 0.87512 Alpha virt. eigenvalues -- 0.88509 0.88778 0.89110 0.90114 0.91091 Alpha virt. eigenvalues -- 0.91425 0.92654 0.93151 0.93608 0.94800 Alpha virt. eigenvalues -- 0.95863 0.96573 0.97533 0.98062 0.99459 Alpha virt. eigenvalues -- 1.00027 1.01297 1.02660 1.04181 1.04856 Alpha virt. eigenvalues -- 1.06581 1.08376 1.09930 1.10325 1.11413 Alpha virt. eigenvalues -- 1.11980 1.13806 1.14930 1.15035 1.17113 Alpha virt. eigenvalues -- 1.18211 1.19111 1.21045 1.21255 1.21625 Alpha virt. eigenvalues -- 1.22545 1.23591 1.24270 1.24362 1.26425 Alpha virt. eigenvalues -- 1.26813 1.28537 1.29373 1.29905 1.30609 Alpha virt. eigenvalues -- 1.30981 1.31945 1.34059 1.34454 1.34850 Alpha virt. eigenvalues -- 1.35903 1.36220 1.36724 1.37019 1.37311 Alpha virt. eigenvalues -- 1.38864 1.39309 1.40061 1.41234 1.41682 Alpha virt. eigenvalues -- 1.42842 1.43270 1.44713 1.45466 1.46185 Alpha virt. eigenvalues -- 1.46574 1.47713 1.48313 1.48804 1.50015 Alpha virt. eigenvalues -- 1.50351 1.51790 1.51993 1.53613 1.53928 Alpha virt. eigenvalues -- 1.56277 1.57558 1.60572 1.61724 1.63306 Alpha virt. eigenvalues -- 1.65041 1.65636 1.67523 1.69315 1.70716 Alpha virt. eigenvalues -- 1.71773 1.73478 1.74080 1.75586 1.75843 Alpha virt. eigenvalues -- 1.76484 1.77400 1.78330 1.78909 1.79714 Alpha virt. eigenvalues -- 1.80519 1.80960 1.82033 1.82504 1.83448 Alpha virt. eigenvalues -- 1.84305 1.85503 1.86468 1.86963 1.87564 Alpha virt. eigenvalues -- 1.87999 1.90147 1.90283 1.90991 1.91275 Alpha virt. eigenvalues -- 1.91712 1.92633 1.93326 1.93867 1.94590 Alpha virt. eigenvalues -- 1.95372 1.95530 1.95915 1.96881 1.98336 Alpha virt. eigenvalues -- 1.99042 2.00303 2.01361 2.01476 2.02222 Alpha virt. eigenvalues -- 2.03483 2.04095 2.05246 2.05284 2.05556 Alpha virt. eigenvalues -- 2.07259 2.08037 2.08672 2.09505 2.10211 Alpha virt. eigenvalues -- 2.11045 2.12012 2.13386 2.14765 2.15618 Alpha virt. eigenvalues -- 2.17899 2.18816 2.20582 2.21362 2.23163 Alpha virt. eigenvalues -- 2.23347 2.24738 2.25407 2.26595 2.26951 Alpha virt. eigenvalues -- 2.27375 2.28520 2.29280 2.29938 2.30037 Alpha virt. eigenvalues -- 2.30829 2.31414 2.33230 2.34251 2.35419 Alpha virt. eigenvalues -- 2.36566 2.37487 2.38248 2.38774 2.39178 Alpha virt. eigenvalues -- 2.40587 2.42138 2.42260 2.43301 2.43837 Alpha virt. eigenvalues -- 2.46093 2.46222 2.46909 2.47953 2.48200 Alpha virt. eigenvalues -- 2.48441 2.49946 2.50941 2.51448 2.52050 Alpha virt. eigenvalues -- 2.53560 2.54511 2.56105 2.57701 2.58470 Alpha virt. eigenvalues -- 2.58667 2.59318 2.60441 2.61564 2.62199 Alpha virt. eigenvalues -- 2.62660 2.63027 2.63158 2.64717 2.65242 Alpha virt. eigenvalues -- 2.66112 2.67089 2.68516 2.68920 2.69795 Alpha virt. eigenvalues -- 2.70830 2.73234 2.74781 2.75978 2.76561 Alpha virt. eigenvalues -- 2.79189 2.80314 2.80992 2.81969 2.82226 Alpha virt. eigenvalues -- 2.83504 2.85798 2.87431 2.89202 2.92288 Alpha virt. eigenvalues -- 2.93871 2.94749 2.96234 2.96988 3.02429 Alpha virt. eigenvalues -- 3.03846 3.05101 3.05436 3.07365 3.10840 Alpha virt. eigenvalues -- 3.12942 3.15053 3.16721 3.17781 3.19806 Alpha virt. eigenvalues -- 3.23834 3.24724 3.29012 3.31301 3.34355 Alpha virt. eigenvalues -- 3.37295 3.39685 3.40481 3.42311 3.43081 Alpha virt. eigenvalues -- 3.46954 3.49273 3.49956 3.55289 3.66044 Alpha virt. eigenvalues -- 3.77044 3.81400 3.92135 4.01251 4.02100 Alpha virt. eigenvalues -- 4.03375 4.05873 4.09423 4.10298 4.12529 Alpha virt. eigenvalues -- 4.12970 4.14968 4.16398 4.19642 4.20171 Alpha virt. eigenvalues -- 4.26393 4.29561 4.31768 4.35972 4.39476 Alpha virt. eigenvalues -- 4.40384 4.40897 4.44665 4.51198 4.60327 Alpha virt. eigenvalues -- 4.62123 4.68378 4.75568 4.88112 5.15536 Alpha virt. eigenvalues -- 5.44194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.280107 -0.000000 -0.000003 0.025068 -0.000065 0.000000 2 F -0.000000 9.106776 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.145593 0.000010 0.000001 0.000000 4 O 0.025068 0.000000 0.000010 8.203387 0.283247 -0.000040 5 H -0.000065 0.000000 0.000001 0.283247 0.395962 0.000003 6 N 0.000000 0.000000 0.000000 -0.000040 0.000003 6.752359 7 N 0.000000 0.000000 -0.000083 0.000076 0.000002 -0.065170 8 N -0.000029 -0.000000 -0.000291 -0.002417 -0.000147 -0.074570 9 N -0.076450 -0.000000 -0.000006 0.000193 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 0.000007 0.000000 0.447449 12 C -0.000002 -0.000000 -0.000007 0.004103 -0.000308 0.504190 13 C -0.000084 0.000000 -0.003941 -0.062341 0.008120 0.005695 14 C -0.002946 -0.000018 -0.002037 0.192382 -0.024869 -0.000031 15 C 0.000829 0.004228 -0.059907 -0.034126 -0.005095 -0.000074 16 C -0.000057 -0.041623 0.001973 -0.003251 0.004167 -0.000168 17 C -0.000009 0.276620 0.000144 0.000847 -0.000075 -0.000008 18 C 0.000001 -0.043390 0.001735 -0.000004 -0.000029 0.000000 19 C -0.000002 0.004031 -0.038196 -0.000079 0.000010 0.000001 20 C -0.000056 0.000013 0.240745 0.002382 0.000369 0.000008 21 C -0.070132 0.000000 -0.003322 -0.051226 -0.003251 -0.000000 22 C 0.258344 0.000000 0.000802 -0.009154 0.001143 0.000000 23 C 0.299861 0.000000 0.000000 0.000548 -0.000146 0.000000 24 C -0.062547 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002943 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000154 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000135 -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 -0.042589 33 H 0.000041 -0.000000 0.000000 0.004683 -0.000170 -0.031916 34 H -0.000079 -0.001020 -0.000016 0.008001 0.001310 0.000000 35 H -0.000000 -0.000073 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004862 -0.000000 0.020019 0.002871 -0.000035 -0.000000 37 H -0.028573 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000018 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 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0.563301 -0.004925 0.000000 41 H -0.000010 -0.000141 0.000015 -0.004925 0.561340 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526779 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020648 43 1 S 0.001124 2 F -0.000000 3 F 0.000148 4 O -0.001483 5 H -0.000283 6 N 0.000114 7 N 0.002643 8 N -0.035968 9 N -0.000031 10 N 0.000000 11 C -0.000224 12 C -0.001041 13 C 0.377345 14 C -0.038216 15 C 0.005594 16 C 0.000002 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000027 21 C -0.002450 22 C 0.001262 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 0.001319 34 H -0.000008 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 -0.020648 43 H 0.550569 Mulliken charges: 1 1 S 0.367454 2 F -0.305545 3 F -0.317684 4 O -0.566671 5 H 0.340354 6 N -0.495074 7 N -0.290303 8 N -0.269773 9 N -0.490363 10 N -0.516155 11 C 0.213990 12 C 0.290455 13 C -0.025779 14 C 0.185455 15 C 0.028808 16 C -0.203523 17 C 0.347761 18 C -0.184034 19 C -0.176378 20 C 0.287329 21 C -0.066150 22 C 0.086879 23 C -0.304715 24 C 0.289672 25 C 0.096611 26 C -0.129193 27 C -0.089541 28 C 0.100906 29 C -0.083602 30 C -0.111995 31 C 0.258007 32 H 0.130682 33 H 0.153097 34 H 0.116683 35 H 0.111952 36 H 0.176457 37 H 0.189734 38 H 0.121532 39 H 0.136441 40 H 0.136499 41 H 0.134773 42 H 0.164820 43 H 0.160126 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.367454 2 F -0.305545 3 F -0.317684 4 O -0.226318 6 N -0.495074 7 N -0.290303 8 N -0.269773 9 N -0.490363 10 N -0.516155 11 C 0.344672 12 C 0.443552 13 C 0.299167 14 C 0.185455 15 C 0.028808 16 C -0.086840 17 C 0.347761 18 C -0.072082 19 C -0.176378 20 C 0.287329 21 C 0.110308 22 C 0.086879 23 C -0.114981 24 C 0.289672 25 C 0.096611 26 C -0.007661 27 C 0.046900 28 C 0.100906 29 C 0.052896 30 C 0.022778 31 C 0.258007 Electronic spatial extent (au): = 102068.5047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1051 Y= -8.9210 Z= 6.2872 Tot= 10.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.2900 YY= -310.4320 ZZ= -180.1314 XY= -9.3509 XZ= 36.2045 YZ= -33.6766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.6611 YY= -85.4808 ZZ= 44.8197 XY= -9.3509 XZ= 36.2045 YZ= -33.6766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.3750 YYY= -5601.8016 ZZZ= -5117.8305 XYY= -535.1143 XXY= -1403.0941 XXZ= -1158.2848 XZZ= 48.9245 YZZ= -2263.6851 YYZ= -2002.2357 XYZ= 186.1887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7922.7512 YYYY= -80558.3821 ZZZZ= -109893.9461 XXXY= -8378.6210 XXXZ= -5479.3940 YYYX= -10272.4658 YYYZ= -37569.5840 ZZZX= -1136.9030 ZZZY= -51022.7499 XXYY= -12425.2900 XXZZ= -12471.8591 YYZZ= -35185.7018 XXYZ= -9037.8936 YYXZ= -999.9772 ZZXY= -63.1265 N-N= 2.787459509259D+03 E-N=-9.680790639273D+03 KE= 1.741319345489D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,2.1 778288384,5.3292284586,7.7302263757\F,-0.3524742671,7.4427835724,1.382 457367\F,2.9110227901,10.1778502707,4.8076530215\O,2.6826364856,5.9220 339201,5.0152841718\H,1.7334257756,5.7303459877,4.9776725113\N,5.24789 46359,6.0556143426,1.650986808\N,4.9620643533,8.1344049402,2.519941734 4\N,4.7604939708,7.1819606749,3.4750276192\N,1.8608226328,7.7153695634 ,8.7560049686\N,-0.0622024214,9.1632133473,15.9935262021\C,5.250021842 2,7.4061323768,1.4524271193\C,4.9327112731,5.9548633632,2.932706065\C, 4.3882169324,7.547651732,4.8271082914\C,2.8727575389,7.3253743779,5.11 75493636\C,1.983340601,8.1115092952,4.084757418\C,1.1743829627,7.41439 13177,3.1770982683\C,0.4269950587,8.1323156574,2.2503784587\C,0.410614 6064,9.5315770613,2.2339289153\C,1.2406254558,10.2062511715,3.11216745 36\C,2.0173071418,9.506969823,3.9966755804\C,2.5180547856,7.8381467592 ,6.4649171397\C,2.1787576552,7.1145251986,7.5952426835\C,1.7535458044, 5.487968049,9.3675652535\C,1.6297234402,6.8349350336,9.7465883778\C,1. 268529091,7.3140043022,11.0951094078\C,1.0771195814,6.424793264,12.166 3473048\C,0.7349404421,6.8956897921,13.4272316236\C,0.5782632953,8.275 8869031,13.6387400174\C,0.7692059394,9.1742186366,12.5745870226\C,1.11 08307273,8.6931206418,11.3182170414\C,0.2249153734,8.7657697652,14.938 1086005\H,5.4755179813,7.8640537117,0.4990906542\H,4.8186287358,5.0444 513588,3.5018527057\H,1.1497453583,6.3328477003,3.1374088007\H,-0.2898 637158,10.0372730395,1.571075621\H,2.5191369623,8.9147122718,6.5915688 132\H,1.6073515142,4.6095516667,9.9798143503\H,1.1971902737,5.35636914 28,12.0275385017\H,0.5898238829,6.2027694637,14.248188338\H,0.64869958 71,10.2392216072,12.7381513467\H,1.2586079888,9.3807223406,10.49433131 57\H,4.6400929987,8.5965391791,4.9628892464\H,4.9576960907,6.938587918 8,5.5328551206\\Version=ES64L-G16RevA.03\HF=-1754.7463409\RMSD=9.049e- 09\RMSF=3.992e-07\Dipole=0.0413607,-3.5098055,2.473569\Quadrupole=30.2 305534,-63.5529159,33.3223625,-6.9521979,26.9171539,-25.0376925\PG=C01 [X(C21H13F2N5O1S1)]\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 15 hours 39 minutes 25.0 seconds. Elapsed time: 0 days 3 hours 55 minutes 8.3 seconds. File lengths (MBytes): RWF= 357 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 06:39:09 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-46400.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1778288384,5.3292284586,7.7302263757 F,0,-0.3524742671,7.4427835724,1.382457367 F,0,2.9110227901,10.1778502707,4.8076530215 O,0,2.6826364856,5.9220339201,5.0152841718 H,0,1.7334257756,5.7303459877,4.9776725113 N,0,5.2478946359,6.0556143426,1.650986808 N,0,4.9620643533,8.1344049402,2.5199417344 N,0,4.7604939708,7.1819606749,3.4750276192 N,0,1.8608226328,7.7153695634,8.7560049686 N,0,-0.0622024214,9.1632133473,15.9935262021 C,0,5.2500218422,7.4061323768,1.4524271193 C,0,4.9327112731,5.9548633632,2.932706065 C,0,4.3882169324,7.547651732,4.8271082914 C,0,2.8727575389,7.3253743779,5.1175493636 C,0,1.983340601,8.1115092952,4.084757418 C,0,1.1743829627,7.4143913177,3.1770982683 C,0,0.4269950587,8.1323156574,2.2503784587 C,0,0.4106146064,9.5315770613,2.2339289153 C,0,1.2406254558,10.2062511715,3.1121674536 C,0,2.0173071418,9.506969823,3.9966755804 C,0,2.5180547856,7.8381467592,6.4649171397 C,0,2.1787576552,7.1145251986,7.5952426835 C,0,1.7535458044,5.487968049,9.3675652535 C,0,1.6297234402,6.8349350336,9.7465883778 C,0,1.268529091,7.3140043022,11.0951094078 C,0,1.0771195814,6.424793264,12.1663473048 C,0,0.7349404421,6.8956897921,13.4272316236 C,0,0.5782632953,8.2758869031,13.6387400174 C,0,0.7692059394,9.1742186366,12.5745870226 C,0,1.1108307273,8.6931206418,11.3182170414 C,0,0.2249153734,8.7657697652,14.9381086005 H,0,5.4755179813,7.8640537117,0.4990906542 H,0,4.8186287358,5.0444513588,3.5018527057 H,0,1.1497453583,6.3328477003,3.1374088007 H,0,-0.2898637158,10.0372730395,1.571075621 H,0,2.5191369623,8.9147122718,6.5915688132 H,0,1.6073515142,4.6095516667,9.9798143503 H,0,1.1971902737,5.3563691428,12.0275385017 H,0,0.5898238829,6.2027694637,14.248188338 H,0,0.6486995871,10.2392216072,12.7381513467 H,0,1.2586079888,9.3807223406,10.4943313157 H,0,4.6400929987,8.5965391791,4.9628892464 H,0,4.9576960907,6.9385879188,5.5328551206 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7904 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6989 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3551 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3808 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9691 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4198 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.365 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3237 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3638 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.324 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3526 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4493 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3452 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3453 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1637 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.559 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0872 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5734 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4846 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4015 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3987 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3903 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0826 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3995 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.384 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0889 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3692 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3843 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.084 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4047 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0807 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.476 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4059 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3888 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0841 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4051 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0841 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4057 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4329 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.388 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0842 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8322 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2353 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.5044 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2778 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.5097 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0031 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.4697 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.561 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2516 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.1968 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5504 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.4558 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.8502 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.694 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.8009 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.4835 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.1551 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.8458 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.8727 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6597 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.9318 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.7681 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0085 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8527 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6146 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.7433 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.189 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.7421 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.002 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0216 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2641 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6359 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.255 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6374 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.0361 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.2254 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.6212 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.0709 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.078 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.6132 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.8978 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.4445 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.2456 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.6678 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0865 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.3472 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6562 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9396 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8178 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2563 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9248 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4387 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1566 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4026 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6287 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.3952 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.9761 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.737 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7256 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5369 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8162 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.253 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9308 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9114 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9889 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0997 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8125 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8978 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.2897 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7467 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1214 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.1319 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9784 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9914 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3524 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.932 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.034 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.6851 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.8091 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.5983 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.137 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1376 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.726 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2439 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7164 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1757 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.7906 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0226 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5732 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2785 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.6837 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.7406 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.2216 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.7293 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.5036 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.3729 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.5794 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.1877 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.3184 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5866 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.8134 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.573 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9198 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.6015 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.2153 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.422 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.5174 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.6658 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.5409 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -56.0323 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.849 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.9442 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.3835 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3503 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.2967 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.67 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1704 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8629 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.0474 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.7947 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.6309 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.527 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.6839 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.1583 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.212 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.4787 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.1335 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.5998 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.0508 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.3779 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.9797 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.5916 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8293 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.9182 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.3178 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.7711 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.5585 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.6411 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.5719 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.2285 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1112 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.537 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.5695 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.948 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.8355 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.1244 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.3203 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7198 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2947 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.772 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.3232 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.154 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2062 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.8011 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.3442 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.6485 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8729 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.3714 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1198 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6358 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8839 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0567 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.109 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9504 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.043 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9591 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.7179 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1982 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0462 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9833 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8701 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1003 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0569 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9718 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9727 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0014 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0215 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9615 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9497 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177829 5.329228 7.730226 2 9 0 -0.352474 7.442784 1.382457 3 9 0 2.911023 10.177850 4.807653 4 8 0 2.682636 5.922034 5.015284 5 1 0 1.733426 5.730346 4.977673 6 7 0 5.247895 6.055614 1.650987 7 7 0 4.962064 8.134405 2.519942 8 7 0 4.760494 7.181961 3.475028 9 7 0 1.860823 7.715370 8.756005 10 7 0 -0.062202 9.163213 15.993526 11 6 0 5.250022 7.406132 1.452427 12 6 0 4.932711 5.954863 2.932706 13 6 0 4.388217 7.547652 4.827108 14 6 0 2.872758 7.325374 5.117549 15 6 0 1.983341 8.111509 4.084757 16 6 0 1.174383 7.414391 3.177098 17 6 0 0.426995 8.132316 2.250378 18 6 0 0.410615 9.531577 2.233929 19 6 0 1.240625 10.206251 3.112167 20 6 0 2.017307 9.506970 3.996676 21 6 0 2.518055 7.838147 6.464917 22 6 0 2.178758 7.114525 7.595243 23 6 0 1.753546 5.487968 9.367565 24 6 0 1.629723 6.834935 9.746588 25 6 0 1.268529 7.314004 11.095109 26 6 0 1.077120 6.424793 12.166347 27 6 0 0.734940 6.895690 13.427232 28 6 0 0.578263 8.275887 13.638740 29 6 0 0.769206 9.174219 12.574587 30 6 0 1.110831 8.693121 11.318217 31 6 0 0.224915 8.765770 14.938109 32 1 0 5.475518 7.864054 0.499091 33 1 0 4.818629 5.044451 3.501853 34 1 0 1.149745 6.332848 3.137409 35 1 0 -0.289864 10.037273 1.571076 36 1 0 2.519137 8.914712 6.591569 37 1 0 1.607352 4.609552 9.979814 38 1 0 1.197190 5.356369 12.027539 39 1 0 0.589824 6.202769 14.248188 40 1 0 0.648700 10.239222 12.738151 41 1 0 1.258608 9.380722 10.494331 42 1 0 4.640093 8.596539 4.962889 43 1 0 4.957696 6.938588 5.532855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152882 0.000000 3 F 5.708602 5.464702 0.000000 4 O 2.824387 4.972123 4.266995 0.000000 5 H 2.816903 4.495441 4.603904 0.969103 0.000000 6 N 6.849094 5.775853 5.693711 4.232835 4.850168 7 N 6.539728 5.478734 3.689995 4.039444 4.716360 8 N 5.311261 5.530762 3.764544 2.877029 3.678079 9 N 2.616560 7.703388 4.770347 4.228998 4.269935 10 N 9.380794 14.714872 11.618662 11.771201 11.677238 11 C 7.291273 5.603053 4.940737 4.635511 5.253767 12 C 5.567495 5.705293 5.043438 3.066113 3.803646 13 C 4.270282 5.860953 3.016691 2.363694 3.220743 14 C 3.360596 4.936276 2.869515 1.419848 1.965136 15 C 4.590028 3.633958 2.377591 2.479657 2.555326 16 C 5.107424 2.356445 3.648470 2.807292 2.527965 17 C 6.399332 1.355107 4.110263 4.197376 3.861910 18 C 7.140873 2.381253 3.646062 5.091839 4.871069 19 C 6.781605 3.628583 2.380274 4.904668 4.874083 20 C 5.605238 4.087893 1.380758 3.785762 3.912267 21 C 2.830447 5.850440 2.893987 2.408321 2.696361 22 C 1.790393 6.716665 4.206047 2.886540 2.994319 23 C 1.698850 8.486376 6.642857 4.471462 4.396625 24 C 2.575517 8.617266 6.099991 4.932267 4.896267 25 C 4.011060 9.847835 7.101514 6.395432 6.336177 26 C 4.700106 10.925764 8.461620 7.346302 7.251899 27 C 6.082072 12.106129 9.476552 8.689211 8.587785 28 C 6.793522 12.319773 9.329916 9.183300 9.101004 29 C 6.343185 11.380677 8.119108 8.448727 8.396612 30 C 5.032686 10.120471 6.916109 7.062327 7.026248 31 C 8.220539 13.632291 10.575220 10.610828 10.521392 32 H 8.342027 5.909594 5.522137 5.653993 6.213989 33 H 4.993402 6.081459 5.629908 2.760994 3.488119 34 H 4.812295 2.562904 4.547071 2.458646 2.022440 35 H 8.135744 2.602090 4.554214 6.134617 5.852198 36 H 3.777397 6.127607 2.220686 3.386374 3.655433 37 H 2.429820 9.261893 7.710821 5.246466 5.127719 38 H 4.407866 10.957752 8.849330 7.190149 7.080114 39 H 6.765254 12.959653 10.502997 9.471283 9.352725 40 H 7.178132 11.737726 8.247101 9.078419 9.040554 41 H 4.989975 9.453964 5.975299 6.634029 6.632060 42 H 4.939253 6.251110 2.348260 3.314719 4.082156 43 H 3.891804 6.758545 3.899694 2.545026 3.487692 6 7 8 9 10 6 N 0.000000 7 N 2.271157 0.000000 8 N 2.198486 1.363807 0.000000 9 N 8.044149 6.977233 6.048251 0.000000 10 N 15.606497 14.416629 13.560847 7.627319 0.000000 11 C 1.365038 1.323967 2.093037 8.057577 15.580456 12 C 1.323743 2.218476 1.352605 6.815181 14.346696 13 C 3.612889 2.448795 1.449290 4.674621 12.128692 14 C 4.389832 3.430350 2.506391 3.796639 11.413961 15 C 4.561497 3.364813 2.991390 4.689615 12.128854 16 C 4.557279 3.911113 3.605964 5.629031 12.994166 17 C 5.283278 4.543074 4.602407 6.674795 13.790438 18 C 5.985100 4.769653 5.097301 6.923813 13.772646 19 C 5.951558 4.300277 4.654833 6.200164 12.989022 20 C 5.277386 3.568791 3.633574 5.087783 12.180597 21 C 5.814067 4.650138 3.794543 2.386653 9.960317 22 C 6.773114 5.877553 4.862724 1.345164 8.930296 23 C 8.489893 8.011752 6.828861 2.312322 7.791516 24 C 8.901532 8.063345 7.018164 1.345298 6.878061 25 C 10.325229 9.372767 8.383132 2.446082 5.402306 26 C 11.318324 10.538914 9.469931 3.729640 4.841931 27 C 12.639321 11.763161 10.739339 4.874407 3.516101 28 C 13.055317 11.952632 11.044853 5.079394 2.596644 29 C 12.211035 10.943362 10.134173 4.231009 3.518594 30 C 10.840991 9.620489 8.781758 2.843135 4.843089 31 C 14.461081 13.306016 12.429085 6.480582 1.163746 32 H 2.156184 2.102514 3.135715 9.014697 16.505505 33 H 2.152307 3.245387 2.138468 6.594584 14.029562 34 H 4.368196 4.261531 3.724578 5.829719 13.219665 35 H 6.821053 5.666039 6.106059 7.851108 14.450706 36 H 6.326919 4.811956 4.211762 2.560583 9.753044 37 H 9.204022 8.906649 7.672799 3.347844 7.725799 38 H 11.161092 10.596516 9.443271 4.087569 5.639786 39 H 13.431633 12.664891 11.593718 5.836735 3.497938 40 H 12.711427 11.289250 10.585800 4.867911 3.501520 41 H 10.255510 8.880303 8.146679 2.481500 5.659770 42 H 4.218343 2.507035 2.056517 4.784196 12.004485 43 H 3.991586 3.241550 2.081531 4.536817 11.814143 11 12 13 14 15 11 C 0.000000 12 C 2.097163 0.000000 13 C 3.485858 2.534208 0.000000 14 C 4.369328 3.300795 1.558968 0.000000 15 C 4.254166 3.831074 2.579234 1.573445 0.000000 16 C 4.425539 4.039181 3.615110 2.580262 1.401510 17 C 4.942232 5.050579 4.761580 3.854034 2.405741 18 C 5.343044 5.807799 5.146053 4.386883 2.813472 19 C 5.164365 5.633649 4.462791 3.871029 2.426005 20 C 4.619217 4.716892 3.185869 2.597597 1.398650 21 C 5.724975 4.674809 2.502861 1.484638 2.454752 22 C 6.874000 5.537899 3.568176 2.581677 3.654541 23 C 8.863076 7.192531 5.639108 4.763542 5.902867 24 C 9.067852 7.623205 5.684939 4.818056 5.814724 25 C 10.432741 9.049769 7.005347 6.189095 7.091686 26 C 11.539680 10.017313 8.129490 7.329455 8.305320 27 C 12.807906 11.342024 9.366622 8.591025 9.503607 28 C 13.080062 11.788449 9.627613 8.875746 9.658149 29 C 12.120490 10.984757 8.704389 7.965586 8.641798 30 C 10.776041 9.613616 7.361240 6.589643 7.309069 31 C 14.455584 13.198266 11.002237 10.272740 11.014325 32 H 1.081384 3.140403 4.473709 5.328668 5.011341 33 H 3.156546 1.079719 2.864885 3.405804 4.217284 34 H 4.561071 3.807310 3.849485 2.806214 2.180823 35 H 6.134110 6.767230 6.219679 5.471201 3.898028 36 H 6.012015 5.288981 2.911294 2.196310 2.686320 37 H 9.685362 7.907567 6.551032 5.711267 6.867079 38 H 11.509125 9.850294 8.174996 7.377836 8.443731 39 H 13.671029 12.122799 10.246621 9.478428 10.434582 40 H 12.512639 11.526285 9.154952 8.456389 9.010530 41 H 10.079009 9.078200 6.728448 5.978271 6.574099 42 H 3.756651 3.344506 1.087218 2.182488 2.839842 43 H 4.117517 2.780128 1.092403 2.160799 3.509918 16 17 18 19 20 16 C 0.000000 17 C 1.390257 0.000000 18 C 2.440366 1.399454 0.000000 19 C 2.793400 2.388699 1.383982 0.000000 20 C 2.400232 2.732823 2.385234 1.369154 0.000000 21 C 3.576979 4.713958 5.020983 4.298916 3.021247 22 C 4.540781 5.715955 6.141022 5.526013 4.324297 23 C 6.509103 7.707572 8.309212 7.852088 6.713300 24 C 6.610696 7.702137 8.074538 7.452027 6.352282 25 C 7.919207 8.922280 9.174648 8.490773 7.467096 26 C 9.044079 10.082893 10.428292 9.813477 8.782215 27 C 10.272653 11.249272 11.504048 10.845095 9.869075 28 C 10.513966 11.390271 11.474954 10.722582 9.826282 29 C 9.569428 10.382290 10.353043 9.530200 8.674621 30 C 8.241177 9.110863 9.149732 8.345398 7.422198 31 C 11.876408 12.705141 12.728595 11.956569 11.112021 32 H 5.086618 5.350379 5.607454 5.499852 5.185701 33 H 4.359198 5.512489 6.416581 6.292705 5.292100 34 H 1.082552 2.132434 3.405064 3.874552 3.400890 35 H 3.406294 2.145740 1.088932 2.178512 3.389365 36 H 3.964585 4.882124 4.880104 3.925417 2.708519 37 H 7.370993 8.575971 9.255120 8.866911 7.742785 38 H 9.086598 10.192739 10.675479 10.149241 9.077160 39 H 11.152523 12.153070 12.468180 11.851682 10.865034 40 H 9.983474 10.699607 10.530723 9.644223 8.878214 41 H 7.577298 8.379311 8.305185 7.428201 6.543019 42 H 4.074024 5.032237 5.119571 4.191983 2.939636 43 H 4.482124 5.720742 6.187282 5.509443 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.384336 0.000000 23 C 3.812241 2.442871 0.000000 24 C 3.544705 2.237833 1.404746 0.000000 25 C 4.824388 3.621792 2.560090 1.475967 0.000000 26 C 6.048154 4.752298 3.027932 2.515715 1.405306 27 C 7.248555 6.012037 4.415895 3.788332 2.428682 28 C 7.444336 6.358789 5.234187 4.281443 2.805662 29 C 6.493968 5.569833 4.984211 3.769657 2.428698 30 C 5.125015 4.182460 3.806721 2.488397 1.405919 31 C 8.826888 7.775718 6.641660 5.714323 4.238561 32 H 6.658704 7.860394 9.907003 10.068040 11.413892 33 H 4.677299 5.292444 6.633101 7.236828 8.683987 34 H 3.900065 4.641354 6.316110 6.645579 8.018839 35 H 6.055596 7.136325 9.255104 8.987702 10.027562 36 H 1.083990 2.088993 4.476032 3.882097 4.940462 37 H 4.858777 3.505364 1.080665 2.237683 2.944953 38 H 6.232709 4.868247 2.720718 2.752449 2.169527 39 H 8.183633 6.900558 5.068103 4.663199 3.411362 40 H 6.972311 6.209212 5.929245 4.636920 3.411843 41 H 4.494655 3.793025 4.082659 2.679156 2.152291 42 H 2.708190 3.896642 6.115271 5.920249 7.114525 43 H 2.762208 3.465097 5.203449 5.370446 6.685025 26 27 28 29 30 26 C 0.000000 27 C 1.388762 0.000000 28 C 2.417301 1.405072 0.000000 29 C 2.796571 2.433078 1.405660 0.000000 30 C 2.421935 2.796425 2.417134 1.388030 0.000000 31 C 3.726806 2.457656 1.432899 2.459536 3.727431 32 H 12.551584 13.803899 14.028653 13.026263 11.695783 33 H 9.538223 10.891131 11.453356 10.759522 9.389148 34 H 9.029699 10.313550 10.694856 9.862988 8.514577 35 H 11.277342 12.308054 12.226392 11.088000 9.938584 36 H 6.273537 7.347523 7.337419 6.239079 4.936966 37 H 2.890878 4.227554 5.280982 5.317097 4.325898 38 H 1.084073 2.131273 3.391552 3.880516 3.412405 39 H 2.149608 1.084051 2.160874 3.415059 3.880468 40 H 3.880769 3.414890 2.161181 1.084208 2.149467 41 H 3.400896 3.879629 3.401593 2.147003 1.083246 42 H 8.324726 9.475663 9.584971 8.558938 7.270159 43 H 7.702342 8.952915 9.309843 8.492790 7.165694 31 32 33 34 35 31 C 0.000000 32 H 15.390489 0.000000 33 H 12.873941 4.171120 0.000000 34 H 12.084326 5.293168 3.905572 0.000000 35 H 13.437235 6.253932 7.399518 4.271843 0.000000 36 H 8.657388 6.852909 5.460122 4.524652 5.861397 37 H 6.615887 10.744236 7.243302 7.070903 10.186583 38 H 4.587020 12.549808 9.268194 8.943722 11.552481 39 H 2.679201 14.685624 11.606387 11.125640 13.273525 40 H 2.681504 13.369151 11.387851 10.377141 11.208268 41 H 4.603677 10.953878 8.965029 7.964025 9.080381 42 H 10.909969 4.599996 3.844975 4.543039 6.155046 43 H 10.686281 5.144260 2.780659 4.539336 7.268730 36 37 38 39 40 36 H 0.000000 37 H 5.553915 0.000000 38 H 6.630167 2.217914 0.000000 39 H 8.348695 4.668268 2.452870 0.000000 40 H 6.559980 6.341973 4.964681 4.310061 0.000000 41 H 4.127669 4.811488 4.306961 4.963678 2.478656 42 H 2.693007 7.089649 8.500679 10.409207 8.892937 43 H 3.312478 6.035285 7.669794 9.776337 9.020972 41 42 43 41 H 0.000000 42 H 6.530409 0.000000 43 H 6.653083 1.781723 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098773 0.0577978 0.0546333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4595092591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-46400.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1992 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1969 1852. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1754.74634086 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.31093140D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.6968, EpsInf= 2.3229) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.6968, EpsInf= 2.3229) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.15D+03 2.43D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.32D+02 5.01D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.72D+00 2.96D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.50D-02 1.78D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.51D-05 1.04D-03. 126 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 8.99D-08 2.41D-05. 47 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 9.90D-11 5.89D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 9.67D-14 2.28D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.34D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 822 with 132 vectors. Isotropic polarizability for W= 0.000000 583.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95673 -24.70650 -24.70394 -19.19403 -14.42958 Alpha occ. eigenvalues -- -14.37250 -14.36334 -14.34899 -14.33129 -10.30260 Alpha occ. eigenvalues -- -10.29046 -10.27538 -10.27100 -10.26812 -10.26651 Alpha occ. eigenvalues -- -10.25786 -10.25390 -10.25316 -10.24912 -10.24431 Alpha occ. eigenvalues -- -10.23750 -10.23647 -10.22757 -10.22620 -10.22503 Alpha occ. eigenvalues -- -10.22245 -10.21718 -10.20526 -10.19829 -10.17696 Alpha occ. eigenvalues -- -8.01677 -5.98038 -5.97675 -5.97461 -1.21646 Alpha occ. eigenvalues -- -1.20746 -1.08374 -1.07106 -1.00089 -0.92001 Alpha occ. eigenvalues -- -0.91129 -0.88960 -0.87053 -0.85095 -0.83959 Alpha occ. eigenvalues -- -0.83741 -0.80901 -0.77778 -0.77588 -0.75032 Alpha occ. eigenvalues -- -0.74088 -0.72230 -0.67435 -0.66465 -0.63781 Alpha occ. eigenvalues -- -0.63374 -0.61872 -0.61045 -0.60565 -0.59615 Alpha occ. eigenvalues -- -0.58193 -0.57187 -0.55171 -0.54771 -0.53418 Alpha occ. eigenvalues -- -0.52576 -0.51684 -0.50633 -0.49852 -0.49421 Alpha occ. eigenvalues -- -0.48208 -0.47188 -0.46497 -0.46271 -0.45660 Alpha occ. eigenvalues -- -0.45369 -0.44847 -0.44441 -0.43711 -0.43490 Alpha occ. eigenvalues -- -0.42902 -0.42592 -0.42163 -0.41715 -0.41260 Alpha occ. eigenvalues -- -0.41016 -0.39177 -0.38792 -0.37748 -0.37576 Alpha occ. eigenvalues -- -0.37375 -0.36658 -0.36240 -0.34859 -0.34321 Alpha occ. eigenvalues -- -0.33494 -0.32639 -0.32485 -0.31697 -0.31078 Alpha occ. eigenvalues -- -0.29462 -0.28442 -0.28207 -0.27167 -0.26153 Alpha occ. eigenvalues -- -0.25738 -0.23636 -0.18983 Alpha virt. eigenvalues -- -0.15874 -0.07901 -0.03112 -0.02136 -0.00513 Alpha virt. eigenvalues -- -0.00211 0.00156 0.00879 0.02358 0.02869 Alpha virt. eigenvalues -- 0.04658 0.05491 0.07398 0.09250 0.09359 Alpha virt. eigenvalues -- 0.09918 0.10853 0.11857 0.12863 0.13138 Alpha virt. eigenvalues -- 0.13835 0.14356 0.14607 0.15570 0.15993 Alpha virt. eigenvalues -- 0.16512 0.16571 0.16756 0.17599 0.18022 Alpha virt. eigenvalues -- 0.19089 0.19456 0.19763 0.20740 0.21302 Alpha virt. eigenvalues -- 0.22462 0.22921 0.23955 0.24533 0.25582 Alpha virt. eigenvalues -- 0.26339 0.27789 0.28538 0.29141 0.30035 Alpha virt. eigenvalues -- 0.31228 0.31792 0.33229 0.33517 0.34161 Alpha virt. eigenvalues -- 0.35278 0.36144 0.37641 0.38880 0.39197 Alpha virt. eigenvalues -- 0.40113 0.41835 0.43207 0.43849 0.45926 Alpha virt. eigenvalues -- 0.46627 0.47267 0.48126 0.48220 0.48882 Alpha virt. eigenvalues -- 0.49290 0.50235 0.50901 0.52147 0.52482 Alpha virt. eigenvalues -- 0.52768 0.53019 0.53372 0.53683 0.54283 Alpha virt. eigenvalues -- 0.54759 0.54960 0.55889 0.56356 0.56616 Alpha virt. eigenvalues -- 0.57192 0.57631 0.58151 0.58475 0.58758 Alpha virt. eigenvalues -- 0.59062 0.60031 0.60455 0.60877 0.60972 Alpha virt. eigenvalues -- 0.62582 0.62801 0.63587 0.64076 0.64718 Alpha virt. eigenvalues -- 0.64874 0.65028 0.65345 0.65747 0.66498 Alpha virt. eigenvalues -- 0.68654 0.68880 0.69197 0.70116 0.70792 Alpha virt. eigenvalues -- 0.71009 0.71522 0.72561 0.73550 0.74539 Alpha virt. eigenvalues -- 0.74793 0.75844 0.75996 0.76367 0.76998 Alpha virt. eigenvalues -- 0.77654 0.77889 0.78228 0.78883 0.79207 Alpha virt. eigenvalues -- 0.80558 0.80950 0.81631 0.81933 0.82042 Alpha virt. eigenvalues -- 0.82604 0.83214 0.84291 0.84576 0.85162 Alpha virt. eigenvalues -- 0.85546 0.86350 0.86461 0.87215 0.87512 Alpha virt. eigenvalues -- 0.88509 0.88778 0.89110 0.90114 0.91091 Alpha virt. eigenvalues -- 0.91425 0.92654 0.93151 0.93608 0.94800 Alpha virt. eigenvalues -- 0.95863 0.96573 0.97533 0.98062 0.99459 Alpha virt. eigenvalues -- 1.00027 1.01297 1.02660 1.04181 1.04856 Alpha virt. eigenvalues -- 1.06581 1.08376 1.09930 1.10325 1.11413 Alpha virt. eigenvalues -- 1.11980 1.13806 1.14930 1.15035 1.17113 Alpha virt. eigenvalues -- 1.18211 1.19111 1.21045 1.21255 1.21625 Alpha virt. eigenvalues -- 1.22545 1.23591 1.24270 1.24362 1.26425 Alpha virt. eigenvalues -- 1.26813 1.28537 1.29373 1.29905 1.30609 Alpha virt. eigenvalues -- 1.30981 1.31945 1.34059 1.34454 1.34850 Alpha virt. eigenvalues -- 1.35903 1.36220 1.36724 1.37019 1.37311 Alpha virt. eigenvalues -- 1.38864 1.39309 1.40061 1.41234 1.41682 Alpha virt. eigenvalues -- 1.42842 1.43270 1.44713 1.45466 1.46185 Alpha virt. eigenvalues -- 1.46574 1.47713 1.48313 1.48804 1.50015 Alpha virt. eigenvalues -- 1.50351 1.51790 1.51993 1.53613 1.53928 Alpha virt. eigenvalues -- 1.56277 1.57558 1.60572 1.61724 1.63306 Alpha virt. eigenvalues -- 1.65041 1.65636 1.67523 1.69315 1.70716 Alpha virt. eigenvalues -- 1.71773 1.73478 1.74080 1.75586 1.75843 Alpha virt. eigenvalues -- 1.76484 1.77400 1.78330 1.78909 1.79714 Alpha virt. eigenvalues -- 1.80519 1.80960 1.82033 1.82504 1.83448 Alpha virt. eigenvalues -- 1.84305 1.85503 1.86468 1.86963 1.87564 Alpha virt. eigenvalues -- 1.87999 1.90147 1.90283 1.90991 1.91275 Alpha virt. eigenvalues -- 1.91712 1.92633 1.93326 1.93867 1.94590 Alpha virt. eigenvalues -- 1.95372 1.95530 1.95915 1.96881 1.98336 Alpha virt. eigenvalues -- 1.99042 2.00303 2.01361 2.01476 2.02222 Alpha virt. eigenvalues -- 2.03483 2.04095 2.05246 2.05284 2.05556 Alpha virt. eigenvalues -- 2.07259 2.08037 2.08672 2.09505 2.10211 Alpha virt. eigenvalues -- 2.11045 2.12012 2.13386 2.14765 2.15618 Alpha virt. eigenvalues -- 2.17899 2.18816 2.20582 2.21362 2.23163 Alpha virt. eigenvalues -- 2.23347 2.24738 2.25407 2.26595 2.26951 Alpha virt. eigenvalues -- 2.27375 2.28520 2.29280 2.29938 2.30037 Alpha virt. eigenvalues -- 2.30829 2.31414 2.33230 2.34251 2.35419 Alpha virt. eigenvalues -- 2.36566 2.37487 2.38248 2.38774 2.39178 Alpha virt. eigenvalues -- 2.40587 2.42138 2.42260 2.43301 2.43837 Alpha virt. eigenvalues -- 2.46093 2.46222 2.46909 2.47953 2.48200 Alpha virt. eigenvalues -- 2.48441 2.49946 2.50941 2.51448 2.52050 Alpha virt. eigenvalues -- 2.53560 2.54511 2.56105 2.57701 2.58470 Alpha virt. eigenvalues -- 2.58667 2.59318 2.60441 2.61564 2.62199 Alpha virt. eigenvalues -- 2.62660 2.63027 2.63158 2.64717 2.65242 Alpha virt. eigenvalues -- 2.66112 2.67089 2.68516 2.68920 2.69795 Alpha virt. eigenvalues -- 2.70830 2.73234 2.74781 2.75978 2.76561 Alpha virt. eigenvalues -- 2.79189 2.80314 2.80992 2.81969 2.82226 Alpha virt. eigenvalues -- 2.83504 2.85798 2.87431 2.89202 2.92288 Alpha virt. eigenvalues -- 2.93871 2.94749 2.96234 2.96988 3.02429 Alpha virt. eigenvalues -- 3.03846 3.05101 3.05436 3.07365 3.10840 Alpha virt. eigenvalues -- 3.12942 3.15053 3.16721 3.17781 3.19806 Alpha virt. eigenvalues -- 3.23834 3.24724 3.29012 3.31301 3.34355 Alpha virt. eigenvalues -- 3.37295 3.39685 3.40481 3.42311 3.43081 Alpha virt. eigenvalues -- 3.46954 3.49273 3.49956 3.55289 3.66044 Alpha virt. eigenvalues -- 3.77044 3.81400 3.92135 4.01251 4.02100 Alpha virt. eigenvalues -- 4.03375 4.05873 4.09423 4.10298 4.12529 Alpha virt. eigenvalues -- 4.12970 4.14968 4.16398 4.19642 4.20171 Alpha virt. eigenvalues -- 4.26393 4.29561 4.31768 4.35972 4.39476 Alpha virt. eigenvalues -- 4.40384 4.40897 4.44665 4.51198 4.60327 Alpha virt. eigenvalues -- 4.62123 4.68378 4.75568 4.88112 5.15536 Alpha virt. eigenvalues -- 5.44194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.280107 -0.000000 -0.000003 0.025068 -0.000065 0.000000 2 F -0.000000 9.106776 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.145593 0.000010 0.000001 0.000000 4 O 0.025068 0.000000 0.000010 8.203387 0.283247 -0.000040 5 H -0.000065 0.000000 0.000001 0.283247 0.395962 0.000003 6 N 0.000000 0.000000 0.000000 -0.000040 0.000003 6.752359 7 N 0.000000 0.000000 -0.000083 0.000076 0.000002 -0.065170 8 N -0.000029 -0.000000 -0.000291 -0.002417 -0.000147 -0.074570 9 N -0.076450 -0.000000 -0.000006 0.000193 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 0.000007 0.000000 0.447449 12 C -0.000002 -0.000000 -0.000007 0.004103 -0.000308 0.504191 13 C -0.000084 0.000000 -0.003941 -0.062341 0.008120 0.005695 14 C -0.002946 -0.000018 -0.002037 0.192382 -0.024869 -0.000031 15 C 0.000829 0.004228 -0.059907 -0.034126 -0.005095 -0.000074 16 C -0.000057 -0.041623 0.001973 -0.003251 0.004167 -0.000168 17 C -0.000009 0.276620 0.000144 0.000847 -0.000075 -0.000008 18 C 0.000001 -0.043390 0.001735 -0.000004 -0.000029 0.000000 19 C -0.000002 0.004031 -0.038196 -0.000079 0.000010 0.000001 20 C -0.000056 0.000013 0.240745 0.002382 0.000369 0.000008 21 C -0.070132 0.000000 -0.003322 -0.051226 -0.003251 -0.000000 22 C 0.258344 0.000000 0.000802 -0.009154 0.001143 0.000000 23 C 0.299861 0.000000 0.000000 0.000548 -0.000146 0.000000 24 C -0.062547 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002943 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000154 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000135 -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 -0.042589 33 H 0.000041 -0.000000 0.000000 0.004683 -0.000170 -0.031916 34 H -0.000079 -0.001020 -0.000016 0.008001 0.001310 0.000000 35 H -0.000000 -0.000073 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004862 -0.000000 0.020019 0.002871 -0.000035 -0.000000 37 H -0.028573 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000018 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 0.000104 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.014331 0.002966 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0.000308 0.000201 16 C -0.000561 0.003674 -0.000000 0.000000 0.000127 0.001546 17 C 0.000017 -0.000108 -0.000000 0.000000 0.000055 0.000019 18 C -0.000031 0.000027 0.000000 0.000000 -0.000003 0.000001 19 C -0.000041 -0.000193 -0.000001 0.000000 -0.000007 -0.000009 20 C 0.003235 -0.001945 -0.000019 0.000000 0.000069 -0.000035 21 C -0.000086 0.004434 -0.043546 0.000000 0.000001 0.000252 22 C -0.000001 0.000009 0.368675 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109183 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.444696 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060100 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005378 -0.000096 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000116 -0.000125 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000005 -0.100560 0.000000 0.000000 29 C -0.000000 0.000000 0.000640 -0.000075 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011852 -0.000095 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.892807 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0.001148 0.005205 -0.041249 0.218229 -0.041559 0.004793 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 -0.006038 0.002586 0.000100 0.000000 0.000002 -0.000220 38 H -0.035919 0.366631 -0.033315 0.003654 0.000555 0.004988 39 H 0.002982 -0.030283 0.374082 -0.040290 0.004311 0.000618 40 H 0.003149 0.000555 0.004394 -0.041291 0.374957 -0.030339 41 H -0.040320 0.004949 0.000494 0.003796 -0.036369 0.372154 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 -0.000079 -0.000000 0.004862 2 F 0.000000 -0.000000 -0.000000 -0.001020 -0.000073 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000011 0.020019 4 O 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-0.000003 0.016839 0.000004 10 N 0.000000 -0.000001 0.000566 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000043 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004158 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363485 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027501 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.007090 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000037 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000107 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001528 21 C -0.000091 0.000000 0.000000 -0.000000 -0.000042 -0.000692 22 C 0.002310 -0.000002 -0.000000 0.000000 -0.000316 0.000078 23 C 0.355156 0.004901 0.000006 0.000001 0.000563 0.000000 24 C -0.005815 -0.012291 -0.000182 -0.000176 -0.012792 -0.000000 25 C -0.006038 -0.035919 0.002982 0.003149 -0.040320 -0.000000 26 C 0.002586 0.366631 -0.030283 0.000555 0.004949 0.000000 27 C 0.000100 -0.033315 0.374082 0.004394 0.000494 -0.000000 28 C 0.000000 0.003654 -0.040290 -0.041291 0.003796 0.000000 29 C 0.000002 0.000555 0.004311 0.374957 -0.036369 0.000000 30 C -0.000220 0.004988 0.000618 -0.030339 0.372154 0.000000 31 C 0.000000 -0.000223 -0.006388 -0.006542 -0.000199 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000098 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000085 0.000640 37 H 0.484155 0.002346 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002346 0.582311 -0.005055 0.000016 -0.000141 0.000000 39 H -0.000002 -0.005055 0.563320 -0.000142 0.000015 0.000000 40 H 0.000000 0.000016 -0.000142 0.563301 -0.004925 0.000000 41 H -0.000010 -0.000141 0.000015 -0.004925 0.561340 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526779 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020648 43 1 S 0.001124 2 F -0.000000 3 F 0.000148 4 O -0.001483 5 H -0.000283 6 N 0.000114 7 N 0.002643 8 N -0.035968 9 N -0.000031 10 N 0.000000 11 C -0.000224 12 C -0.001041 13 C 0.377345 14 C -0.038216 15 C 0.005594 16 C 0.000002 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000027 21 C -0.002450 22 C 0.001262 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 0.001319 34 H -0.000008 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 -0.020648 43 H 0.550569 Mulliken charges: 1 1 S 0.367454 2 F -0.305545 3 F -0.317684 4 O -0.566671 5 H 0.340354 6 N -0.495073 7 N -0.290303 8 N -0.269773 9 N -0.490364 10 N -0.516156 11 C 0.213990 12 C 0.290454 13 C -0.025779 14 C 0.185455 15 C 0.028808 16 C -0.203523 17 C 0.347761 18 C -0.184034 19 C -0.176377 20 C 0.287330 21 C -0.066150 22 C 0.086879 23 C -0.304715 24 C 0.289672 25 C 0.096611 26 C -0.129193 27 C -0.089541 28 C 0.100906 29 C -0.083602 30 C -0.111995 31 C 0.258008 32 H 0.130682 33 H 0.153097 34 H 0.116683 35 H 0.111952 36 H 0.176457 37 H 0.189734 38 H 0.121532 39 H 0.136441 40 H 0.136499 41 H 0.134773 42 H 0.164820 43 H 0.160126 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.367454 2 F -0.305545 3 F -0.317684 4 O -0.226318 6 N -0.495073 7 N -0.290303 8 N -0.269773 9 N -0.490364 10 N -0.516156 11 C 0.344672 12 C 0.443552 13 C 0.299167 14 C 0.185455 15 C 0.028808 16 C -0.086840 17 C 0.347761 18 C -0.072082 19 C -0.176377 20 C 0.287330 21 C 0.110307 22 C 0.086879 23 C -0.114981 24 C 0.289672 25 C 0.096611 26 C -0.007661 27 C 0.046900 28 C 0.100906 29 C 0.052896 30 C 0.022778 31 C 0.258008 APT charges: 1 1 S 0.379598 2 F -0.779043 3 F -0.343309 4 O -0.517415 5 H 0.226491 6 N -0.613497 7 N -0.292113 8 N -0.404101 9 N -0.011681 10 N -0.578120 11 C 0.286730 12 C 0.428369 13 C 0.581234 14 C 0.075377 15 C 0.334211 16 C -0.245933 17 C 0.748769 18 C 0.595935 19 C -0.825473 20 C 0.098642 21 C 0.519540 22 C -0.027658 23 C -0.609177 24 C -0.069962 25 C 0.192112 26 C -0.163948 27 C 0.065917 28 C -0.085201 29 C 0.013018 30 C -0.200878 31 C 0.465157 32 H 0.066488 33 H 0.110206 34 H 0.102238 35 H -0.060521 36 H 0.070203 37 H 0.156779 38 H 0.078041 39 H 0.047727 40 H 0.052216 41 H 0.100171 42 H 0.054402 43 H -0.021545 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.379598 2 F -0.779043 3 F -0.343309 4 O -0.290924 6 N -0.613497 7 N -0.292113 8 N -0.404101 9 N -0.011681 10 N -0.578120 11 C 0.353218 12 C 0.538575 13 C 0.614091 14 C 0.075377 15 C 0.334211 16 C -0.143695 17 C 0.748769 18 C 0.535414 19 C -0.825473 20 C 0.098642 21 C 0.589744 22 C -0.027658 23 C -0.452399 24 C -0.069962 25 C 0.192112 26 C -0.085906 27 C 0.113644 28 C -0.085201 29 C 0.065235 30 C -0.100707 31 C 0.465157 Electronic spatial extent (au): = 102068.5048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1051 Y= -8.9210 Z= 6.2872 Tot= 10.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.2900 YY= -310.4317 ZZ= -180.1318 XY= -9.3510 XZ= 36.2044 YZ= -33.6767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.6611 YY= -85.4805 ZZ= 44.8193 XY= -9.3510 XZ= 36.2044 YZ= -33.6767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.3751 YYY= -5601.7971 ZZZ= -5117.8355 XYY= -535.1141 XXY= -1403.0942 XXZ= -1158.2850 XZZ= 48.9240 YZZ= -2263.6883 YYZ= -2002.2367 XYZ= 186.1883 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7922.7514 YYYY= -80558.3270 ZZZZ= -109894.0185 XXXY= -8378.6216 XXXZ= -5479.3948 YYYX= -10272.4617 YYYZ= -37569.5871 ZZZX= -1136.9056 ZZZY= -51022.7944 XXYY= -12425.2908 XXZZ= -12471.8610 YYZZ= -35185.7278 XXYZ= -9037.8953 YYXZ= -999.9790 ZZXY= -63.1294 N-N= 2.787459509259D+03 E-N=-9.680790646671D+03 KE= 1.741319346771D+03 Exact polarizability: 216.526 -57.728 476.743 8.945-241.6591056.074 Approx polarizability: 337.911-280.1501492.851 323.730********2632.895 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3003 0.0010 0.0019 0.0022 1.1396 4.6714 Low frequencies --- 14.3358 17.1056 28.4286 Diagonal vibrational polarizability: 256.4049280 171.7853712 263.0190757 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.1117 16.9813 28.4080 Red. masses -- 5.8342 5.1958 7.9720 Frc consts -- 0.0007 0.0009 0.0038 IR Inten -- 0.7797 0.2903 2.7801 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.04 0.00 -0.01 -0.15 -0.07 -0.00 2 9 0.10 0.01 -0.15 0.08 -0.06 -0.11 -0.01 -0.05 0.06 3 9 -0.07 0.01 0.00 -0.10 0.01 0.00 0.07 -0.08 0.02 4 8 -0.08 0.01 -0.00 -0.02 0.01 0.00 0.05 -0.08 -0.00 5 1 -0.08 0.02 -0.02 -0.02 -0.01 -0.02 0.05 -0.08 -0.04 6 7 0.05 -0.03 0.09 0.06 0.04 0.06 -0.02 0.25 -0.15 7 7 0.03 -0.02 0.06 0.01 0.04 0.05 0.10 0.16 0.10 8 7 -0.01 -0.01 0.06 -0.00 0.04 0.04 0.03 0.06 -0.02 9 7 -0.07 0.01 -0.00 -0.06 -0.00 -0.00 -0.02 -0.05 -0.01 10 7 0.14 -0.04 0.07 0.15 0.00 0.05 0.15 0.14 -0.01 11 6 0.06 -0.03 0.08 0.05 0.04 0.06 0.07 0.27 0.01 12 6 -0.00 -0.01 0.08 0.03 0.04 0.05 -0.04 0.11 -0.16 13 6 -0.06 0.01 0.05 -0.04 0.03 0.03 0.04 -0.07 0.02 14 6 -0.07 0.01 -0.00 -0.04 0.01 0.00 0.05 -0.08 0.01 15 6 -0.03 0.01 -0.04 -0.03 -0.01 -0.03 0.04 -0.07 0.03 16 6 0.02 0.01 -0.08 0.02 -0.03 -0.05 0.02 -0.06 0.04 17 6 0.06 0.01 -0.12 0.04 -0.05 -0.08 0.01 -0.05 0.05 18 6 0.06 0.01 -0.12 0.01 -0.05 -0.08 0.01 -0.05 0.06 19 6 0.02 0.01 -0.08 -0.04 -0.03 -0.05 0.03 -0.06 0.05 20 6 -0.03 0.01 -0.04 -0.06 -0.01 -0.03 0.05 -0.07 0.03 21 6 -0.10 0.02 -0.01 -0.07 0.01 -0.00 0.04 -0.09 0.01 22 6 -0.09 0.01 -0.01 -0.06 0.00 -0.00 -0.03 -0.08 -0.00 23 6 -0.04 0.01 -0.00 -0.03 -0.00 -0.00 -0.18 -0.05 -0.01 24 6 -0.04 0.01 0.00 -0.04 -0.01 -0.00 -0.09 -0.04 -0.01 25 6 -0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.07 -0.01 -0.02 26 6 0.21 0.01 0.06 -0.21 -0.02 -0.04 0.00 0.02 0.02 27 6 0.24 -0.00 0.07 -0.17 -0.02 -0.03 0.05 0.06 0.02 28 6 0.07 -0.02 0.04 0.06 -0.00 0.03 0.03 0.06 -0.02 29 6 -0.14 -0.02 -0.00 0.24 0.01 0.07 -0.04 0.03 -0.06 30 6 -0.17 -0.02 -0.01 0.20 0.01 0.06 -0.09 -0.00 -0.06 31 6 0.11 -0.03 0.06 0.11 0.00 0.04 0.10 0.10 -0.02 32 1 0.10 -0.04 0.09 0.07 0.05 0.06 0.11 0.37 0.07 33 1 -0.03 -0.01 0.08 0.02 0.04 0.04 -0.10 0.05 -0.27 34 1 0.02 0.01 -0.08 0.05 -0.03 -0.05 0.01 -0.06 0.03 35 1 0.10 0.01 -0.16 0.02 -0.06 -0.11 -0.00 -0.05 0.09 36 1 -0.12 0.02 -0.01 -0.09 0.01 -0.01 0.08 -0.09 0.02 37 1 -0.03 0.01 0.00 -0.01 -0.01 -0.00 -0.26 -0.04 -0.02 38 1 0.35 0.02 0.08 -0.40 -0.04 -0.08 0.03 0.02 0.05 39 1 0.41 0.00 0.10 -0.31 -0.03 -0.07 0.11 0.08 0.05 40 1 -0.27 -0.04 -0.02 0.42 0.03 0.12 -0.06 0.03 -0.09 41 1 -0.33 -0.02 -0.05 0.34 0.02 0.10 -0.14 -0.03 -0.09 42 1 -0.06 0.01 0.05 -0.06 0.04 0.04 0.05 -0.09 0.11 43 1 -0.09 0.01 0.07 -0.05 0.04 0.05 0.04 -0.14 -0.04 4 5 6 A A A Frequencies -- 32.3478 42.6421 44.4345 Red. masses -- 8.3424 6.6446 9.9643 Frc consts -- 0.0051 0.0071 0.0116 IR Inten -- 0.6614 1.0293 2.3767 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.02 -0.08 0.10 -0.00 0.02 0.09 -0.13 0.02 2 9 -0.18 -0.01 0.17 -0.21 0.05 0.07 0.04 0.17 -0.11 3 9 0.02 0.03 -0.06 0.06 -0.04 -0.11 -0.14 -0.01 0.21 4 8 0.09 0.03 -0.03 -0.11 -0.02 -0.03 -0.05 -0.04 -0.09 5 1 0.09 0.01 -0.07 -0.11 -0.01 0.02 -0.05 -0.04 -0.05 6 7 0.29 -0.10 0.14 0.08 0.04 0.03 0.16 -0.01 0.06 7 7 0.01 -0.05 -0.06 0.25 0.02 0.14 -0.07 -0.01 0.00 8 7 0.10 0.01 0.02 -0.01 -0.02 0.04 -0.00 -0.01 0.02 9 7 -0.03 0.02 -0.04 -0.06 -0.01 -0.02 -0.02 -0.13 -0.02 10 7 0.15 -0.03 0.02 -0.05 -0.00 -0.02 -0.00 0.28 -0.16 11 6 0.13 -0.12 0.02 0.29 0.05 0.12 0.03 -0.01 0.03 12 6 0.27 -0.02 0.14 -0.10 -0.01 -0.02 0.14 -0.01 0.06 13 6 0.05 0.08 -0.01 -0.07 -0.05 0.03 -0.05 -0.02 0.01 14 6 0.05 0.04 -0.02 -0.09 -0.02 -0.03 -0.06 -0.05 -0.03 15 6 0.01 0.02 -0.00 -0.05 -0.01 -0.05 -0.05 0.01 0.01 16 6 -0.04 0.01 0.05 -0.13 0.01 -0.00 -0.00 0.06 -0.07 17 6 -0.12 -0.00 0.11 -0.12 0.03 0.01 -0.01 0.12 -0.02 18 6 -0.15 -0.00 0.12 -0.03 0.03 -0.04 -0.08 0.12 0.12 19 6 -0.10 0.01 0.06 0.04 0.01 -0.09 -0.13 0.07 0.20 20 6 -0.02 0.02 -0.00 0.02 -0.01 -0.08 -0.11 0.02 0.14 21 6 0.03 0.03 -0.03 -0.11 -0.01 -0.04 -0.07 -0.11 -0.01 22 6 -0.03 0.03 -0.05 -0.04 -0.01 -0.02 -0.01 -0.14 -0.01 23 6 -0.15 0.01 -0.09 0.15 -0.00 0.03 0.11 -0.12 0.03 24 6 -0.09 0.01 -0.06 0.04 -0.00 0.00 0.04 -0.12 0.00 25 6 -0.06 0.00 -0.06 0.04 -0.00 0.00 0.03 -0.07 -0.02 26 6 -0.03 -0.01 -0.06 0.01 -0.00 -0.00 0.02 -0.01 0.03 27 6 0.02 -0.02 -0.04 -0.00 -0.00 -0.01 0.01 0.07 0.00 28 6 0.03 -0.02 -0.02 0.00 -0.00 -0.01 0.02 0.08 -0.08 29 6 -0.01 -0.01 -0.03 0.03 -0.00 -0.00 0.03 0.02 -0.13 30 6 -0.06 0.00 -0.04 0.04 -0.00 0.00 0.03 -0.06 -0.10 31 6 0.10 -0.03 -0.00 -0.02 -0.00 -0.01 0.01 0.18 -0.12 32 1 0.10 -0.18 -0.02 0.48 0.09 0.19 0.01 -0.01 0.02 33 1 0.37 0.02 0.22 -0.31 -0.03 -0.10 0.22 -0.00 0.08 34 1 -0.03 0.01 0.05 -0.20 0.01 0.04 0.05 0.06 -0.16 35 1 -0.22 -0.01 0.18 -0.02 0.05 -0.03 -0.09 0.15 0.16 36 1 0.06 0.03 -0.01 -0.16 -0.00 -0.06 -0.12 -0.11 0.02 37 1 -0.21 0.01 -0.11 0.25 -0.00 0.06 0.18 -0.12 0.05 38 1 -0.02 -0.00 -0.07 -0.00 -0.00 -0.00 0.01 -0.02 0.09 39 1 0.05 -0.02 -0.04 -0.02 -0.00 -0.01 0.00 0.12 0.04 40 1 -0.01 -0.01 -0.01 0.03 -0.00 -0.00 0.03 0.03 -0.20 41 1 -0.09 0.01 -0.04 0.06 -0.00 0.01 0.04 -0.11 -0.14 42 1 0.00 0.10 -0.06 -0.05 -0.06 0.07 -0.08 -0.01 0.02 43 1 0.06 0.14 0.04 -0.13 -0.08 0.05 -0.06 -0.01 0.02 7 8 9 A A A Frequencies -- 57.9228 62.4881 86.4049 Red. masses -- 7.3187 8.4621 8.1817 Frc consts -- 0.0145 0.0195 0.0360 IR Inten -- 0.0359 0.9947 0.3138 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 0.02 -0.05 0.18 0.02 0.02 -0.05 -0.04 -0.09 2 9 0.08 -0.04 -0.05 0.07 -0.02 0.01 -0.03 -0.08 0.11 3 9 -0.15 0.05 0.09 -0.06 0.05 0.06 -0.01 0.11 -0.05 4 8 0.01 0.02 0.00 0.07 0.04 0.02 0.08 0.10 0.04 5 1 0.01 0.03 -0.06 0.07 0.03 0.04 0.09 0.06 -0.02 6 7 -0.04 -0.06 -0.03 -0.18 -0.10 -0.03 -0.21 -0.05 0.12 7 7 0.26 -0.04 0.00 0.21 -0.05 -0.01 0.06 0.02 0.05 8 7 0.00 -0.03 -0.04 0.01 -0.02 -0.02 0.02 0.09 0.10 9 7 0.15 0.03 0.02 -0.11 0.00 -0.04 0.01 -0.09 0.04 10 7 -0.19 -0.05 -0.04 0.32 0.02 0.06 -0.04 0.24 -0.18 11 6 0.22 -0.06 0.01 0.08 -0.10 -0.02 -0.08 -0.06 0.06 12 6 -0.17 -0.04 -0.06 -0.22 -0.05 -0.03 -0.15 0.05 0.15 13 6 0.01 0.01 -0.05 0.05 0.05 -0.03 0.02 0.17 0.08 14 6 0.02 0.02 -0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 -0.00 0.01 0.01 0.03 0.03 0.02 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.01 -0.01 0.03 0.08 17 6 -0.00 -0.02 0.00 0.03 -0.00 0.03 0.01 -0.03 0.03 18 6 -0.13 -0.02 0.09 -0.06 -0.00 0.08 0.07 -0.03 -0.10 19 6 -0.19 0.00 0.13 -0.09 0.02 0.10 0.08 0.01 -0.14 20 6 -0.11 0.02 0.07 -0.04 0.03 0.06 0.03 0.06 -0.05 21 6 0.08 0.02 0.01 0.04 0.03 0.01 -0.02 0.05 0.05 22 6 0.06 0.02 0.00 0.02 0.02 -0.01 -0.01 -0.02 0.00 23 6 -0.10 0.03 -0.04 0.06 0.00 -0.01 -0.03 -0.12 -0.08 24 6 0.07 0.03 0.00 -0.10 -0.00 -0.04 0.01 -0.14 -0.01 25 6 0.11 0.03 0.02 -0.18 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.11 0.02 0.01 -0.17 -0.01 -0.06 0.04 -0.10 0.03 27 6 0.07 0.00 0.00 -0.11 -0.01 -0.04 0.04 -0.05 0.02 28 6 0.03 0.00 0.00 -0.07 -0.01 -0.03 0.04 -0.04 -0.05 29 6 0.07 0.01 0.02 -0.14 -0.01 -0.05 0.06 -0.08 -0.08 30 6 0.11 0.03 0.03 -0.20 -0.01 -0.06 0.06 -0.13 -0.05 31 6 -0.07 -0.02 -0.02 0.12 0.00 0.01 0.01 0.07 -0.10 32 1 0.38 -0.07 0.04 0.18 -0.13 -0.01 -0.08 -0.12 0.03 33 1 -0.38 -0.04 -0.09 -0.41 -0.03 -0.04 -0.22 0.08 0.19 34 1 0.15 -0.01 -0.10 0.13 0.01 -0.02 -0.04 0.02 0.15 35 1 -0.18 -0.05 0.12 -0.11 -0.02 0.12 0.10 -0.06 -0.15 36 1 0.15 0.01 0.02 -0.02 0.03 0.00 -0.03 0.05 0.10 37 1 -0.21 0.03 -0.06 0.11 -0.00 -0.01 -0.04 -0.14 -0.12 38 1 0.13 0.02 0.00 -0.18 -0.01 -0.06 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.01 -0.07 -0.01 -0.04 0.04 -0.01 0.04 40 1 0.06 0.01 0.03 -0.13 -0.01 -0.04 0.07 -0.07 -0.12 41 1 0.13 0.04 0.04 -0.23 -0.02 -0.07 0.06 -0.17 -0.08 42 1 0.01 0.02 -0.09 0.04 0.06 -0.09 -0.03 0.19 0.01 43 1 0.03 0.05 -0.03 0.07 0.09 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 105.0461 129.1706 139.4176 Red. masses -- 6.6979 7.8220 9.5737 Frc consts -- 0.0435 0.0769 0.1096 IR Inten -- 2.9955 1.6076 0.8293 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.08 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.02 0.08 -0.04 -0.07 -0.14 0.01 0.07 3 9 -0.11 0.04 0.07 0.10 0.04 -0.18 -0.18 -0.01 0.16 4 8 -0.02 0.02 0.00 -0.20 0.04 0.07 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.10 -0.22 0.15 0.05 -0.05 -0.00 -0.05 6 7 0.19 -0.02 -0.05 0.06 0.05 -0.02 -0.11 0.03 0.07 7 7 0.00 -0.00 -0.16 -0.07 -0.02 0.10 0.00 0.01 0.16 8 7 -0.12 0.03 -0.16 -0.02 -0.09 0.04 0.09 -0.01 0.14 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.30 0.00 0.02 10 7 0.08 0.09 0.04 0.15 0.22 -0.05 0.18 -0.26 0.06 11 6 0.17 -0.03 -0.10 -0.02 0.06 0.06 -0.11 0.04 0.11 12 6 0.01 0.01 -0.09 0.05 -0.05 -0.03 0.01 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.05 0.00 -0.05 0.11 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.01 15 6 -0.10 0.03 0.06 0.01 0.03 -0.02 0.01 -0.02 -0.04 16 6 -0.11 0.02 0.09 0.04 0.01 -0.04 0.00 -0.01 -0.04 17 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.17 -0.15 -0.01 0.07 0.08 -0.00 -0.10 19 6 0.12 0.01 -0.15 -0.13 0.00 0.05 0.06 -0.01 -0.07 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.04 -0.02 -0.02 -0.00 21 6 0.11 -0.01 0.07 0.06 0.09 0.03 0.05 -0.03 -0.01 22 6 0.12 -0.02 0.08 0.12 0.09 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.03 0.00 -0.05 0.01 0.01 -0.02 24 6 0.03 -0.04 0.06 0.13 -0.01 0.04 0.17 0.02 -0.01 25 6 -0.03 -0.04 0.05 0.04 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.08 0.01 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.05 -0.11 -0.10 0.00 -0.11 0.09 -0.12 28 6 -0.07 -0.01 0.04 -0.12 -0.10 0.00 -0.12 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.10 0.00 -0.10 0.08 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.29 -0.06 -0.08 -0.04 0.13 0.09 -0.19 0.06 0.10 33 1 -0.04 0.03 -0.07 0.10 -0.09 -0.08 0.05 -0.02 0.08 34 1 -0.18 0.02 0.16 0.10 0.01 -0.07 -0.03 -0.01 -0.03 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.15 0.01 -0.16 36 1 0.15 -0.02 0.10 0.14 0.09 0.02 0.08 -0.03 0.00 37 1 -0.16 -0.04 0.00 -0.05 -0.02 -0.10 -0.11 0.02 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.01 0.03 0.07 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.01 -0.15 0.10 -0.12 40 1 -0.09 -0.03 0.01 -0.14 -0.10 0.00 -0.13 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.02 -0.07 0.03 0.04 0.05 -0.12 42 1 -0.10 0.08 -0.21 0.11 -0.19 0.14 0.01 -0.05 0.16 43 1 0.03 0.12 -0.16 -0.11 -0.28 0.02 -0.07 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9929 164.4396 174.3101 Red. masses -- 8.5168 8.9488 9.4727 Frc consts -- 0.1190 0.1426 0.1696 IR Inten -- 8.7667 11.7041 1.8171 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.09 -0.01 0.01 -0.11 0.10 2 9 -0.03 -0.09 0.18 -0.18 0.13 -0.03 -0.11 -0.06 0.11 3 9 -0.17 0.06 0.24 -0.10 -0.18 0.15 -0.13 0.27 -0.06 4 8 -0.16 0.02 0.11 0.16 -0.07 -0.04 -0.04 0.03 -0.21 5 1 -0.18 0.12 0.11 0.18 -0.15 -0.16 -0.06 0.09 -0.03 6 7 0.09 0.04 -0.09 -0.09 -0.01 0.00 -0.05 0.00 -0.10 7 7 -0.06 -0.05 0.07 0.07 0.02 -0.01 0.07 -0.04 0.04 8 7 -0.03 -0.14 -0.01 0.12 0.04 0.03 0.17 -0.08 0.02 9 7 -0.15 0.08 -0.05 0.04 0.10 -0.01 -0.02 -0.07 -0.01 10 7 -0.08 0.07 -0.12 0.04 0.32 -0.05 -0.07 0.06 0.08 11 6 0.01 0.05 0.02 -0.05 -0.02 -0.02 -0.06 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.03 0.02 0.03 0.10 -0.06 -0.07 13 6 0.01 -0.19 0.02 0.05 0.05 0.00 0.10 -0.11 0.02 14 6 -0.00 0.00 0.04 0.04 -0.05 -0.06 0.05 0.00 -0.08 15 6 0.04 0.02 0.05 0.03 -0.12 -0.12 0.15 0.12 -0.14 16 6 0.06 -0.01 0.07 0.02 -0.07 -0.16 0.19 0.10 -0.16 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.08 0.02 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.03 -0.08 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.01 -0.06 0.04 -0.12 20 6 -0.00 0.02 0.07 -0.00 -0.12 -0.02 0.03 0.14 -0.11 21 6 0.02 0.10 0.00 -0.02 -0.01 -0.08 0.03 -0.10 -0.02 22 6 -0.06 0.11 -0.03 0.01 0.07 -0.02 0.02 -0.10 0.00 23 6 0.01 0.05 -0.09 0.01 0.10 -0.01 -0.05 -0.04 0.08 24 6 -0.09 0.04 -0.07 0.04 0.10 -0.00 -0.06 -0.02 0.03 25 6 -0.05 -0.01 -0.06 0.03 0.02 0.03 -0.05 -0.00 0.05 26 6 0.01 -0.04 -0.07 0.02 -0.05 -0.02 -0.03 0.01 0.08 27 6 0.09 -0.06 -0.04 -0.03 -0.16 0.02 0.01 0.01 0.10 28 6 0.11 -0.06 -0.02 -0.06 -0.18 0.11 0.02 0.01 0.12 29 6 0.08 -0.04 -0.00 -0.06 -0.11 0.16 0.00 -0.00 0.10 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.13 -0.04 -0.00 0.08 31 6 0.05 -0.04 -0.05 -0.03 -0.07 0.08 -0.01 0.03 0.11 32 1 0.00 0.14 0.06 -0.12 -0.04 -0.05 -0.17 0.06 -0.03 33 1 0.10 -0.14 -0.18 0.04 0.04 0.06 0.16 -0.09 -0.10 34 1 0.06 -0.01 0.10 -0.02 -0.07 -0.20 0.27 0.10 -0.16 35 1 0.18 -0.06 -0.11 0.06 0.06 -0.01 -0.16 -0.01 -0.03 36 1 0.04 0.10 -0.03 -0.06 -0.00 -0.14 0.01 -0.10 0.01 37 1 0.08 0.03 -0.10 -0.00 0.10 -0.01 -0.07 -0.02 0.10 38 1 -0.01 -0.03 -0.11 0.05 -0.04 -0.08 -0.05 0.01 0.09 39 1 0.12 -0.07 -0.05 -0.02 -0.23 -0.04 0.03 -0.00 0.09 40 1 0.10 -0.04 0.03 -0.09 -0.13 0.24 0.02 0.00 0.10 41 1 -0.03 0.00 -0.02 -0.02 0.07 0.19 -0.05 0.01 0.09 42 1 0.15 -0.23 0.09 -0.03 0.07 -0.01 0.18 -0.13 0.08 43 1 -0.06 -0.31 -0.03 0.05 0.11 0.04 0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 191.1152 221.3389 238.9557 Red. masses -- 7.4424 7.2892 6.9962 Frc consts -- 0.1602 0.2104 0.2354 IR Inten -- 1.7288 8.4434 3.7931 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.02 -0.07 0.12 -0.00 0.06 -0.10 2 9 0.04 -0.07 0.11 0.14 -0.06 -0.02 0.05 0.04 -0.12 3 9 0.01 0.06 0.05 0.01 0.09 -0.04 -0.06 -0.01 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.08 0.00 -0.05 5 1 0.02 0.02 -0.10 -0.02 -0.06 0.08 0.09 -0.04 -0.01 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.01 -0.01 -0.06 0.02 -0.00 0.05 0.14 -0.05 0.06 8 7 -0.03 -0.00 -0.06 0.05 -0.01 0.05 0.26 -0.09 0.05 9 7 -0.16 -0.01 -0.05 0.02 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.04 0.12 -0.14 -0.01 -0.03 0.10 11 6 0.03 -0.02 -0.05 -0.03 0.01 0.03 -0.07 0.01 -0.03 12 6 -0.01 -0.00 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.06 13 6 0.02 0.01 -0.03 -0.02 -0.02 0.02 0.10 -0.06 0.01 14 6 0.02 0.00 0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.10 0.06 0.13 -0.14 0.00 0.10 16 6 0.09 0.01 0.02 -0.18 0.05 0.21 -0.27 0.01 0.19 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.04 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.02 0.01 -0.07 19 6 0.03 0.01 0.01 -0.00 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.03 -0.05 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.13 -0.01 -0.04 0.03 -0.11 -0.03 0.06 0.03 -0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.02 23 6 0.28 0.01 0.08 -0.03 0.09 0.09 0.07 -0.03 -0.06 24 6 0.17 0.01 0.04 0.01 0.13 -0.05 0.01 -0.05 0.01 25 6 0.19 0.01 0.05 0.03 0.14 -0.08 0.02 -0.07 0.05 26 6 0.09 0.01 0.03 0.05 0.03 -0.18 -0.01 -0.01 0.10 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.06 0.08 28 6 -0.21 -0.01 -0.04 -0.00 -0.15 -0.03 -0.04 0.07 0.04 29 6 -0.11 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.01 30 6 0.10 0.01 0.03 0.01 0.12 0.01 0.02 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.15 -0.04 -0.03 0.08 0.05 32 1 0.06 -0.02 -0.05 -0.06 0.01 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.00 -0.05 0.02 -0.01 0.03 0.23 -0.11 -0.11 34 1 0.11 0.01 0.02 -0.22 0.05 0.26 -0.35 0.01 0.23 35 1 -0.01 -0.03 0.06 0.10 0.00 -0.11 0.13 0.01 -0.19 36 1 -0.12 -0.01 -0.02 0.07 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.54 0.02 0.15 -0.07 0.15 0.15 0.16 -0.06 -0.08 38 1 0.14 0.01 0.05 0.10 0.05 -0.29 -0.02 -0.02 0.17 39 1 -0.20 -0.01 -0.04 0.05 -0.21 -0.21 -0.04 0.10 0.11 40 1 -0.17 -0.01 -0.04 -0.05 -0.06 0.20 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.03 -0.09 0.00 42 1 0.02 0.01 -0.05 -0.05 -0.01 0.03 0.15 -0.07 0.01 43 1 0.05 0.01 -0.05 -0.04 -0.00 0.05 -0.01 -0.08 0.08 19 20 21 A A A Frequencies -- 272.8479 283.2166 291.3162 Red. masses -- 10.9800 6.1174 6.7875 Frc consts -- 0.4816 0.2891 0.3394 IR Inten -- 3.0778 3.1196 3.2572 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 0.18 -0.13 -0.02 0.03 -0.05 0.03 -0.06 2 9 -0.12 0.19 -0.12 -0.01 0.00 -0.01 0.00 0.04 -0.01 3 9 -0.10 0.11 -0.12 0.00 -0.04 0.01 -0.04 0.13 -0.05 4 8 0.18 0.02 0.43 -0.14 0.03 0.09 0.33 -0.09 -0.06 5 1 0.20 -0.05 0.20 -0.16 0.16 -0.03 0.38 -0.33 -0.20 6 7 0.03 0.01 -0.10 -0.04 -0.02 -0.01 0.08 0.04 0.01 7 7 0.01 -0.05 0.03 0.09 0.03 -0.07 -0.16 -0.07 0.13 8 7 0.04 -0.10 -0.01 0.12 0.07 -0.01 -0.21 -0.14 0.02 9 7 -0.13 -0.00 0.04 0.06 0.00 0.02 0.10 0.02 0.01 10 7 0.10 -0.05 -0.15 -0.12 -0.02 -0.07 -0.09 0.00 0.00 11 6 -0.01 0.02 -0.02 -0.01 -0.02 -0.06 0.03 0.05 0.12 12 6 0.06 -0.07 -0.09 0.06 0.05 0.02 -0.11 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.03 0.02 -0.01 -0.02 -0.02 0.03 14 6 0.09 0.06 0.13 -0.00 0.02 0.01 0.04 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.00 -0.01 -0.06 0.00 -0.01 -0.01 -0.02 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.01 -0.01 -0.00 0.02 0.01 18 6 -0.04 0.02 -0.07 -0.00 -0.01 -0.00 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 0.00 21 6 0.04 0.07 0.12 0.06 0.01 0.04 -0.04 -0.04 -0.04 22 6 -0.06 0.00 0.07 -0.02 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.06 0.00 0.14 0.29 0.01 0.12 0.15 0.01 0.00 24 6 -0.06 0.01 0.05 0.12 0.02 0.05 0.10 0.01 0.01 25 6 0.05 0.00 0.01 -0.10 0.01 -0.03 -0.05 -0.00 -0.02 26 6 0.09 -0.04 -0.04 -0.18 -0.02 -0.07 -0.12 -0.00 -0.03 27 6 0.01 -0.06 -0.07 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.04 -0.06 -0.15 0.20 -0.01 0.02 0.11 0.01 0.05 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.09 0.01 -0.05 -0.18 -0.00 -0.06 -0.12 -0.01 -0.02 31 6 -0.02 -0.07 -0.17 0.19 -0.01 0.01 0.11 0.01 0.05 32 1 -0.04 0.09 0.00 -0.07 -0.07 -0.10 0.12 0.14 0.18 33 1 0.10 -0.12 -0.15 0.08 0.07 0.06 -0.14 -0.15 -0.13 34 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.05 0.01 -0.07 0.00 -0.01 -0.01 0.01 0.01 -0.03 36 1 -0.00 0.07 0.17 0.18 0.00 0.10 -0.04 -0.03 -0.09 37 1 -0.05 0.03 0.18 0.48 0.03 0.19 0.21 0.01 0.00 38 1 0.14 -0.03 -0.06 -0.31 -0.03 -0.11 -0.20 -0.01 -0.04 39 1 -0.01 -0.03 -0.05 0.02 -0.02 -0.02 -0.00 0.00 0.00 40 1 0.01 -0.02 -0.05 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.13 -0.03 -0.07 -0.27 -0.01 -0.08 -0.18 -0.00 -0.03 42 1 0.16 -0.02 -0.08 -0.00 0.02 0.03 0.02 -0.02 -0.10 43 1 0.10 -0.01 0.02 0.02 0.01 -0.02 0.01 0.02 0.04 22 23 24 A A A Frequencies -- 311.8785 342.6403 355.6637 Red. masses -- 10.5296 7.8598 4.7052 Frc consts -- 0.6034 0.5437 0.3507 IR Inten -- 4.1093 16.3264 11.7736 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.07 -0.05 -0.03 -0.00 0.01 2 9 -0.02 0.06 -0.04 -0.06 0.15 -0.06 -0.06 0.02 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.30 -0.10 0.01 -0.12 -0.00 4 8 -0.04 0.04 0.35 -0.11 -0.26 0.02 -0.00 0.11 -0.17 5 1 -0.04 0.14 -0.06 -0.13 -0.17 0.06 -0.02 0.18 -0.05 6 7 0.01 0.01 0.02 -0.03 -0.02 0.10 0.02 0.01 0.06 7 7 -0.03 0.00 0.02 0.02 0.09 -0.09 -0.08 0.00 0.05 8 7 -0.04 -0.00 0.01 -0.01 0.15 -0.02 -0.10 -0.01 0.01 9 7 0.01 -0.13 -0.19 -0.07 0.04 -0.01 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.01 0.02 0.03 -0.00 -0.00 11 6 0.00 0.01 0.03 0.01 -0.04 -0.02 0.01 0.01 0.07 12 6 -0.02 0.00 0.01 -0.04 0.12 0.10 -0.07 -0.00 0.04 13 6 0.02 0.00 0.01 -0.03 -0.09 0.01 0.06 -0.02 0.02 14 6 0.04 0.06 0.04 0.02 -0.25 0.02 0.09 0.07 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.00 16 6 -0.02 -0.02 0.02 0.02 -0.06 0.03 0.02 -0.01 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.04 0.01 -0.00 -0.02 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.02 0.00 -0.02 -0.05 19 6 -0.01 0.01 -0.01 0.02 -0.13 0.04 -0.05 -0.00 -0.01 20 6 -0.02 -0.00 -0.02 0.05 -0.05 0.06 -0.06 -0.01 -0.00 21 6 0.10 0.04 0.00 0.18 -0.12 -0.01 0.34 0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.00 0.01 0.01 23 6 0.07 -0.07 -0.13 0.04 0.03 -0.04 0.08 0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.06 -0.00 -0.01 25 6 0.02 0.15 -0.10 -0.00 -0.03 0.01 -0.02 0.00 0.00 26 6 0.03 0.16 -0.09 0.01 -0.02 0.03 0.03 0.00 0.01 27 6 0.01 0.03 -0.03 0.00 0.01 0.02 0.02 -0.00 0.00 28 6 -0.06 -0.00 0.16 -0.02 0.01 -0.00 -0.03 -0.01 -0.02 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.01 0.15 0.09 0.02 -0.03 0.00 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.04 -0.01 -0.02 32 1 0.02 0.02 0.03 0.04 -0.14 -0.06 0.07 0.02 0.09 33 1 -0.02 -0.00 0.01 -0.07 0.18 0.21 -0.11 -0.00 0.03 34 1 -0.03 -0.02 0.02 0.02 -0.06 0.04 0.06 -0.01 -0.06 35 1 0.02 -0.02 -0.04 0.07 -0.05 0.02 0.03 -0.03 -0.10 36 1 0.12 0.02 0.16 0.43 -0.11 -0.12 0.67 -0.01 0.21 37 1 0.11 -0.05 -0.09 0.11 0.01 -0.04 0.23 0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.04 0.00 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.04 0.29 0.19 0.04 -0.04 -0.00 0.07 0.01 0.01 42 1 0.06 -0.00 -0.00 -0.19 -0.07 0.19 0.18 -0.05 0.06 43 1 0.03 -0.01 -0.00 0.09 -0.10 -0.10 0.03 -0.12 -0.04 25 26 27 A A A Frequencies -- 372.0578 392.2395 399.7162 Red. masses -- 7.8401 3.1276 3.0142 Frc consts -- 0.6394 0.2835 0.2837 IR Inten -- 2.1167 17.8554 1.7430 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 2 9 0.07 -0.01 -0.19 -0.06 0.10 -0.05 0.05 -0.11 0.05 3 9 -0.07 0.04 0.19 0.03 0.07 0.00 0.01 -0.02 0.01 4 8 -0.00 0.03 -0.01 -0.08 0.06 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.06 0.05 -0.10 0.11 0.22 -0.01 -0.11 -0.16 6 7 0.01 -0.00 0.02 0.00 0.02 -0.05 -0.01 0.02 -0.02 7 7 -0.03 0.01 -0.01 0.00 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.04 0.01 -0.01 0.03 -0.09 0.03 0.03 -0.05 0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 11 6 0.01 -0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.03 0.01 0.01 0.03 -0.07 -0.05 0.03 -0.04 -0.01 13 6 0.04 -0.02 0.01 -0.06 0.16 -0.05 -0.09 0.12 -0.06 14 6 0.03 0.02 0.00 -0.02 0.03 0.00 -0.03 -0.09 -0.01 15 6 0.11 0.03 -0.11 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.11 0.01 0.07 0.06 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.24 -0.04 0.12 0.04 -0.11 0.02 -0.04 0.10 -0.03 18 6 -0.26 -0.04 0.22 0.04 -0.12 0.08 -0.06 0.11 -0.02 19 6 0.26 -0.06 -0.23 0.05 -0.09 0.01 0.03 0.04 -0.02 20 6 0.28 0.00 -0.20 0.03 -0.02 0.05 0.02 0.00 -0.03 21 6 0.05 0.01 0.01 -0.01 0.02 0.01 0.13 -0.05 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.02 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.03 0.00 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 30 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.03 -0.01 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.04 0.02 0.02 0.06 -0.11 -0.11 0.04 -0.06 -0.05 34 1 -0.10 0.00 0.12 0.14 -0.10 0.06 -0.04 0.09 -0.14 35 1 -0.42 0.02 0.44 -0.00 -0.14 0.11 -0.06 0.17 0.02 36 1 0.05 0.00 0.02 -0.00 0.02 0.03 0.30 -0.05 0.00 37 1 0.03 0.01 0.02 0.00 -0.01 -0.00 0.10 0.02 0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.02 39 1 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.06 0.01 0.03 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.06 -0.02 0.01 42 1 0.10 -0.04 0.07 -0.31 0.27 -0.41 -0.41 0.23 -0.35 43 1 0.02 -0.10 -0.03 0.09 0.53 0.15 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 407.8762 445.0710 449.1432 Red. masses -- 2.9490 7.6275 7.4289 Frc consts -- 0.2891 0.8902 0.8830 IR Inten -- 0.0120 102.1835 118.8030 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 0.07 -0.09 0.00 -0.05 0.05 2 9 -0.00 0.01 -0.00 -0.12 -0.13 -0.10 -0.15 -0.16 -0.14 3 9 -0.00 0.00 -0.00 0.14 0.08 0.09 0.19 0.09 0.15 4 8 0.00 0.01 -0.00 0.08 -0.03 -0.04 0.03 0.02 0.07 5 1 0.00 0.00 0.02 0.11 -0.16 -0.11 0.02 -0.02 0.51 6 7 0.00 -0.00 -0.00 -0.01 -0.02 -0.03 0.00 0.01 0.02 7 7 0.00 0.00 -0.00 0.05 0.00 -0.04 -0.02 0.00 0.02 8 7 -0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.12 0.18 -0.00 0.08 -0.14 10 7 0.00 0.00 -0.00 0.04 0.03 -0.06 -0.06 -0.01 0.05 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 0.00 0.02 12 6 -0.00 0.00 -0.00 0.04 0.01 -0.01 -0.02 0.00 0.02 13 6 0.00 -0.01 0.00 -0.03 -0.04 0.03 0.01 -0.01 -0.01 14 6 -0.00 0.01 -0.00 -0.06 -0.01 0.08 0.02 0.02 -0.03 15 6 0.00 0.00 0.00 -0.08 0.05 0.07 -0.02 0.08 -0.03 16 6 0.00 -0.01 0.00 0.01 0.11 -0.11 -0.07 0.10 -0.05 17 6 0.00 -0.01 0.00 -0.08 -0.01 -0.16 -0.10 -0.05 -0.19 18 6 0.00 -0.01 0.00 -0.05 0.01 -0.03 0.03 -0.02 -0.08 19 6 -0.00 -0.00 0.00 0.05 -0.13 0.02 -0.05 -0.12 0.13 20 6 -0.00 0.00 0.00 0.04 0.05 0.15 0.07 0.09 0.17 21 6 -0.02 0.00 -0.00 -0.05 -0.01 0.12 0.05 0.02 -0.08 22 6 0.01 0.00 0.00 -0.01 0.01 0.14 -0.02 0.00 -0.11 23 6 -0.01 -0.00 -0.00 0.05 -0.17 0.01 -0.06 0.11 -0.00 24 6 -0.01 -0.00 0.00 -0.04 -0.16 0.10 0.05 0.10 -0.08 25 6 0.01 0.00 0.00 -0.08 0.14 -0.02 0.11 -0.09 0.01 26 6 -0.20 -0.01 -0.05 0.02 0.12 -0.07 -0.01 -0.07 0.04 27 6 0.20 0.01 0.05 0.06 0.01 -0.05 -0.07 -0.00 0.02 28 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.03 0.03 0.02 0.03 29 6 -0.20 -0.01 -0.05 0.03 0.09 0.07 -0.05 -0.07 -0.05 30 6 0.21 0.02 0.05 -0.02 0.18 0.01 0.01 -0.12 -0.01 31 6 -0.00 -0.00 -0.00 -0.06 -0.15 -0.02 0.10 0.10 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.01 0.00 0.02 33 1 -0.00 0.00 0.00 0.06 0.02 -0.00 -0.03 0.00 0.02 34 1 0.00 -0.01 0.01 0.09 0.10 -0.10 -0.04 0.09 0.11 35 1 0.00 -0.01 -0.00 -0.01 0.17 0.06 0.14 0.15 -0.06 36 1 -0.04 0.00 -0.00 -0.04 -0.01 0.10 0.08 0.02 -0.03 37 1 0.02 -0.01 0.00 0.12 -0.27 -0.12 -0.12 0.18 0.08 38 1 -0.46 -0.03 -0.11 0.08 0.14 -0.18 -0.09 -0.09 0.10 39 1 0.42 0.03 0.10 0.12 -0.03 -0.08 -0.16 0.01 0.01 40 1 -0.45 -0.03 -0.11 0.06 0.08 0.19 -0.12 -0.06 -0.15 41 1 0.43 0.04 0.10 0.01 0.22 0.05 -0.04 -0.15 -0.04 42 1 0.02 -0.01 0.02 0.06 -0.08 0.14 0.05 -0.02 0.02 43 1 -0.01 -0.03 -0.01 -0.10 -0.16 -0.02 -0.03 -0.05 -0.02 31 32 33 A A A Frequencies -- 459.4347 481.9118 490.1085 Red. masses -- 5.5554 4.6298 1.2067 Frc consts -- 0.6909 0.6335 0.1708 IR Inten -- 0.6442 16.1826 21.9875 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.02 -0.00 0.02 -0.01 -0.02 0.00 -0.01 2 9 0.02 0.01 0.03 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.01 4 8 -0.01 -0.03 -0.02 -0.05 0.01 -0.03 0.03 -0.02 -0.01 5 1 -0.02 -0.02 0.12 -0.09 0.09 0.42 0.00 -0.12 0.97 6 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.00 0.01 0.01 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 9 7 -0.10 -0.04 0.04 -0.02 -0.05 0.06 0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.01 -0.03 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.05 0.05 0.00 -0.01 -0.02 -0.00 14 6 0.02 -0.03 0.04 0.05 -0.02 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.04 0.22 -0.05 -0.19 -0.03 0.01 0.01 16 6 0.04 0.01 -0.03 -0.14 0.02 0.10 0.02 0.01 -0.01 17 6 0.01 0.04 0.00 -0.01 0.03 -0.01 0.04 0.02 -0.02 18 6 -0.05 0.03 0.01 0.08 0.03 -0.11 -0.04 0.02 0.01 19 6 0.04 0.01 -0.07 -0.21 -0.04 0.21 0.01 0.01 -0.04 20 6 -0.03 -0.02 -0.02 0.17 -0.06 -0.13 -0.02 0.01 -0.01 21 6 0.07 -0.02 0.07 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 -0.00 0.02 -0.00 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.06 -0.05 -0.00 -0.07 0.01 0.02 -0.01 0.00 24 6 0.07 -0.05 0.06 -0.01 -0.06 0.04 0.01 -0.02 -0.01 25 6 0.29 0.07 0.07 0.01 0.04 0.01 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.00 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.18 -0.01 -0.06 -0.01 0.00 -0.01 0.02 0.01 -0.01 28 6 0.09 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.19 0.02 -0.03 -0.01 0.03 0.01 0.01 -0.00 -0.00 30 6 0.02 0.06 0.01 -0.00 0.05 0.00 -0.00 -0.00 -0.01 31 6 0.30 -0.03 0.07 0.02 -0.05 -0.00 -0.03 -0.00 0.01 32 1 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.00 -0.01 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.01 0.01 34 1 0.04 0.02 -0.07 -0.42 0.02 0.27 0.01 0.01 0.08 35 1 -0.11 0.03 0.06 0.21 0.06 -0.22 -0.10 0.00 0.07 36 1 0.19 -0.02 0.07 -0.06 0.01 -0.03 -0.01 0.01 -0.03 37 1 -0.22 -0.10 -0.12 0.02 -0.11 -0.04 0.04 -0.02 -0.00 38 1 -0.13 0.03 -0.09 0.00 0.04 -0.04 0.00 0.01 -0.01 39 1 -0.41 -0.04 -0.13 -0.01 -0.00 -0.02 0.03 -0.00 -0.01 40 1 -0.44 -0.01 -0.05 -0.03 0.02 0.05 0.03 -0.00 -0.00 41 1 -0.16 0.06 -0.02 -0.01 0.06 0.01 0.00 0.00 -0.00 42 1 -0.05 0.02 -0.03 -0.08 0.10 -0.13 -0.03 -0.02 0.01 43 1 0.05 0.05 0.00 0.17 0.20 0.03 -0.02 -0.02 -0.01 34 35 36 A A A Frequencies -- 536.0751 540.1871 554.2663 Red. masses -- 6.4689 7.4238 6.3016 Frc consts -- 1.0953 1.2763 1.1406 IR Inten -- 468.8078 73.4281 9.8048 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.05 -0.02 0.15 0.12 -0.07 -0.03 -0.01 2 9 -0.05 0.04 -0.05 -0.03 0.03 -0.03 0.02 -0.00 0.03 3 9 0.09 -0.05 0.10 0.05 -0.03 0.05 -0.01 0.04 -0.00 4 8 0.05 -0.10 0.07 0.01 -0.06 0.04 0.07 0.02 -0.02 5 1 0.08 -0.25 0.06 0.04 -0.10 -0.37 0.11 -0.18 -0.05 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.00 0.00 8 7 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 0.01 -0.01 0.01 0.01 -0.06 0.03 -0.14 0.00 -0.03 10 7 0.04 -0.06 -0.13 -0.07 0.11 0.22 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.10 -0.03 -0.03 -0.05 -0.01 -0.01 -0.16 -0.04 -0.02 14 6 -0.08 -0.04 -0.06 -0.04 -0.02 -0.02 -0.14 0.05 -0.05 15 6 0.00 0.17 -0.09 0.01 0.10 -0.05 -0.04 -0.03 -0.03 16 6 0.04 -0.06 0.09 0.02 -0.03 0.06 -0.01 -0.05 -0.02 17 6 0.06 -0.15 0.02 0.03 -0.09 0.02 0.03 -0.00 -0.00 18 6 0.04 -0.15 0.02 0.02 -0.09 0.00 0.04 -0.01 0.05 19 6 -0.14 0.28 -0.05 -0.09 0.16 -0.02 0.00 0.00 0.06 20 6 -0.01 0.23 -0.12 0.00 0.13 -0.08 0.07 -0.03 -0.04 21 6 0.05 -0.08 -0.02 0.02 -0.05 -0.00 0.01 0.08 0.01 22 6 -0.03 -0.03 -0.01 -0.04 -0.01 0.02 0.38 0.04 0.09 23 6 0.00 0.03 -0.04 -0.02 -0.13 0.05 0.11 -0.00 0.03 24 6 -0.02 0.03 0.05 0.01 -0.11 -0.05 -0.16 -0.00 -0.05 25 6 -0.03 0.04 0.12 0.05 -0.06 -0.19 -0.04 -0.01 -0.02 26 6 -0.02 -0.01 0.11 0.05 0.02 -0.19 0.11 0.01 0.02 27 6 -0.03 -0.02 0.10 0.04 0.05 -0.19 -0.09 -0.01 -0.03 28 6 0.01 -0.02 -0.04 -0.02 0.04 0.06 -0.14 -0.01 -0.03 29 6 -0.02 0.07 0.06 0.03 -0.09 -0.11 -0.08 -0.02 -0.02 30 6 -0.02 0.07 0.08 0.05 -0.10 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.13 -0.05 -0.02 0.24 0.26 0.04 0.07 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.04 0.01 0.02 0.02 0.00 0.01 0.08 0.01 0.01 34 1 0.14 -0.07 0.31 0.08 -0.04 0.14 -0.08 -0.05 0.02 35 1 -0.02 -0.40 -0.11 -0.00 -0.24 -0.08 0.04 -0.00 0.05 36 1 0.24 -0.08 -0.00 0.16 -0.05 0.02 -0.22 0.09 -0.04 37 1 0.06 0.01 -0.04 0.01 -0.16 -0.00 0.26 0.01 0.08 38 1 -0.02 -0.00 0.07 0.04 0.01 -0.12 0.29 0.02 0.06 39 1 -0.05 0.05 0.16 0.07 -0.07 -0.29 0.02 -0.01 -0.01 40 1 -0.05 0.05 0.15 0.06 -0.06 -0.27 0.04 -0.01 -0.00 41 1 -0.02 0.04 0.06 0.03 -0.06 -0.11 0.28 0.02 0.07 42 1 -0.13 -0.03 0.01 -0.07 -0.01 -0.01 -0.02 -0.09 0.11 43 1 -0.12 -0.03 -0.01 -0.05 0.00 -0.00 -0.33 -0.19 -0.02 37 38 39 A A A Frequencies -- 564.3649 567.1380 578.5481 Red. masses -- 3.7476 7.1378 3.6346 Frc consts -- 0.7033 1.3527 0.7168 IR Inten -- 28.5026 1.9253 51.7460 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 0.01 -0.00 0.05 -0.01 0.02 0.01 -0.00 2 9 -0.01 -0.00 0.05 -0.01 0.01 -0.01 -0.03 0.01 0.00 3 9 -0.04 0.03 0.01 0.01 -0.02 0.01 -0.01 -0.02 0.01 4 8 0.06 0.04 -0.02 -0.01 -0.01 -0.00 -0.04 -0.01 0.01 5 1 0.10 -0.13 -0.23 -0.02 0.02 0.00 -0.05 0.10 -0.08 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.02 0.02 0.01 0.01 -0.04 0.02 0.10 0.01 0.01 10 7 0.03 -0.00 0.02 -0.02 -0.13 0.07 -0.07 0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.01 0.03 0.01 0.01 0.09 0.02 0.02 14 6 -0.11 0.05 0.00 0.02 -0.01 0.03 0.07 -0.02 0.04 15 6 -0.08 -0.03 0.03 0.02 0.02 0.01 -0.01 0.01 0.06 16 6 -0.07 -0.02 0.02 0.01 0.02 0.01 -0.04 0.04 0.05 17 6 0.21 0.00 -0.17 -0.00 -0.00 0.00 0.13 -0.00 -0.13 18 6 -0.00 0.01 0.06 -0.02 -0.01 -0.02 -0.05 0.00 0.00 19 6 -0.02 -0.02 0.07 -0.02 -0.00 -0.02 -0.01 -0.02 -0.03 20 6 0.15 -0.05 -0.11 -0.00 0.01 -0.01 0.01 0.01 -0.02 21 6 0.06 0.06 0.06 -0.02 -0.04 0.02 -0.03 -0.04 -0.01 22 6 -0.11 0.03 -0.02 -0.01 -0.04 0.02 -0.14 -0.03 -0.04 23 6 -0.03 0.02 -0.01 0.00 -0.04 0.02 0.01 0.02 0.00 24 6 0.04 0.02 0.00 -0.01 -0.03 0.01 0.01 0.01 -0.00 25 6 0.04 0.01 -0.00 -0.01 0.12 -0.07 -0.16 -0.02 -0.03 26 6 -0.03 0.00 -0.02 0.02 0.11 -0.06 0.03 -0.01 0.02 27 6 0.02 -0.01 -0.00 -0.01 -0.21 0.08 -0.01 0.01 -0.00 28 6 0.06 -0.00 0.02 -0.03 -0.16 0.06 -0.20 -0.00 -0.05 29 6 0.02 -0.02 0.00 0.00 -0.24 0.05 -0.01 0.02 -0.00 30 6 -0.03 -0.01 -0.02 0.02 0.10 -0.06 0.05 -0.01 0.02 31 6 -0.09 0.04 -0.02 0.03 0.54 -0.17 0.21 -0.02 0.06 32 1 -0.03 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 33 1 0.09 0.00 0.01 -0.01 -0.00 -0.01 -0.05 -0.00 -0.01 34 1 -0.36 -0.02 0.18 0.02 0.02 0.02 -0.17 0.04 0.14 35 1 -0.30 0.01 0.37 -0.01 -0.02 -0.04 -0.27 -0.02 0.21 36 1 0.31 0.06 0.13 -0.06 -0.04 0.03 0.05 -0.05 0.02 37 1 -0.04 0.04 0.01 0.01 -0.08 -0.04 -0.06 0.02 -0.01 38 1 -0.12 -0.01 -0.05 0.10 0.14 -0.24 0.38 0.02 0.12 39 1 -0.05 -0.03 -0.03 0.07 -0.37 -0.04 0.32 0.06 0.09 40 1 -0.05 -0.03 -0.02 -0.00 -0.27 0.23 0.30 0.04 0.06 41 1 -0.12 -0.00 -0.03 0.01 0.26 0.08 0.38 0.01 0.09 42 1 0.00 -0.08 0.10 -0.01 0.02 -0.02 0.03 0.04 -0.05 43 1 -0.27 -0.16 -0.02 0.07 0.04 0.01 0.17 0.09 0.01 40 41 42 A A A Frequencies -- 588.7772 597.8820 631.3865 Red. masses -- 3.8969 8.0311 8.8204 Frc consts -- 0.7959 1.6914 2.0717 IR Inten -- 61.8822 42.2283 635.3075 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.01 0.02 -0.13 -0.09 0.01 -0.18 -0.04 2 9 -0.04 0.01 0.00 0.01 0.11 0.00 -0.09 -0.15 -0.10 3 9 0.00 -0.03 0.02 0.04 -0.09 0.06 -0.03 0.03 -0.05 4 8 -0.06 -0.03 0.02 0.01 -0.06 -0.07 -0.04 -0.09 -0.06 5 1 -0.09 0.16 -0.20 0.01 -0.10 -0.12 -0.08 0.05 0.08 6 7 0.02 0.01 0.02 -0.01 -0.02 -0.06 0.05 -0.00 -0.00 7 7 -0.04 -0.00 0.00 0.05 -0.01 -0.04 -0.08 -0.00 -0.04 8 7 0.01 -0.00 0.00 -0.03 0.00 0.01 0.07 0.01 0.02 9 7 -0.09 -0.03 -0.06 -0.04 0.20 0.06 -0.06 0.16 0.18 10 7 0.03 0.00 -0.01 -0.01 0.02 0.07 -0.02 0.01 0.07 11 6 0.01 0.01 0.01 0.00 -0.02 -0.05 0.03 -0.00 -0.01 12 6 -0.04 -0.00 -0.00 0.05 0.01 -0.03 -0.08 0.00 -0.03 13 6 0.12 0.02 0.01 -0.04 0.02 0.10 0.16 0.02 0.08 14 6 0.10 -0.03 0.01 -0.04 -0.05 0.22 0.08 -0.08 0.06 15 6 -0.02 0.03 0.08 0.08 0.08 0.12 -0.00 -0.05 -0.05 16 6 -0.05 0.05 0.07 0.12 0.13 0.08 -0.07 -0.10 -0.04 17 6 0.18 -0.01 -0.17 -0.03 0.01 0.06 0.01 -0.05 -0.09 18 6 -0.07 -0.01 0.01 -0.14 -0.05 -0.20 0.13 0.05 0.19 19 6 -0.01 -0.00 -0.05 -0.18 -0.17 -0.08 0.12 0.37 0.05 20 6 -0.01 0.03 -0.02 0.08 0.03 -0.10 -0.08 0.03 0.01 21 6 -0.05 -0.07 -0.05 -0.09 -0.05 0.20 -0.05 0.08 0.07 22 6 0.24 -0.06 0.05 0.02 0.03 0.18 -0.00 0.22 0.17 23 6 0.02 0.00 0.02 0.02 0.15 -0.07 0.02 0.02 -0.07 24 6 -0.04 -0.01 -0.01 -0.00 0.12 -0.02 -0.01 0.03 0.04 25 6 0.08 0.00 0.03 0.02 -0.04 -0.03 0.01 -0.00 -0.02 26 6 -0.00 -0.00 0.02 0.02 -0.06 -0.07 0.02 -0.02 -0.09 27 6 -0.01 0.00 0.01 0.02 0.01 -0.09 0.02 -0.01 -0.09 28 6 0.10 0.01 0.02 0.01 0.02 0.00 0.00 -0.00 0.00 29 6 -0.01 0.01 0.00 0.01 -0.01 -0.03 0.01 -0.02 -0.02 30 6 -0.01 -0.00 0.01 0.01 -0.06 -0.01 0.01 -0.00 -0.03 31 6 -0.08 -0.03 -0.03 -0.03 0.03 0.05 -0.02 0.06 0.03 32 1 0.02 0.01 0.02 -0.02 -0.01 -0.06 0.03 -0.00 -0.01 33 1 -0.10 -0.00 -0.01 0.11 -0.01 -0.04 -0.24 -0.01 -0.08 34 1 -0.20 0.05 0.19 0.18 0.13 0.08 -0.15 -0.10 0.03 35 1 -0.35 -0.06 0.27 -0.06 -0.12 -0.33 0.09 0.05 0.22 36 1 -0.40 -0.06 -0.11 -0.23 -0.04 0.12 -0.05 0.11 -0.16 37 1 0.05 -0.02 -0.00 -0.02 0.25 0.05 -0.02 0.08 0.01 38 1 -0.19 -0.02 -0.02 -0.01 -0.06 -0.04 0.03 -0.02 -0.10 39 1 -0.20 0.00 -0.02 0.00 -0.00 -0.11 0.03 -0.05 -0.12 40 1 -0.18 -0.00 -0.04 0.00 -0.00 -0.11 0.00 -0.01 -0.05 41 1 -0.18 -0.02 -0.04 -0.01 -0.07 -0.03 -0.00 0.01 -0.02 42 1 0.04 0.06 -0.07 -0.13 0.05 0.04 -0.01 0.08 -0.04 43 1 0.21 0.12 0.02 0.09 0.10 0.07 0.32 0.18 0.09 43 44 45 A A A Frequencies -- 648.8908 659.1075 660.5733 Red. masses -- 6.5436 4.2028 7.1417 Frc consts -- 1.6233 1.0757 1.8361 IR Inten -- 333.6767 43.2401 59.9143 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.12 0.05 0.00 0.01 0.00 -0.01 -0.02 0.03 2 9 0.04 0.08 0.05 0.03 0.03 0.03 0.02 0.03 0.02 3 9 0.06 -0.02 0.06 0.01 0.01 0.02 0.03 -0.00 0.02 4 8 -0.01 -0.09 -0.01 0.02 0.01 0.01 -0.00 -0.03 0.00 5 1 -0.00 -0.07 -0.30 0.04 -0.10 0.03 -0.00 -0.00 -0.12 6 7 0.01 0.01 0.04 0.15 -0.01 -0.00 -0.03 0.01 0.02 7 7 -0.04 0.01 0.01 -0.19 -0.02 -0.08 0.02 0.01 0.03 8 7 0.04 0.00 -0.01 0.30 0.02 0.10 -0.04 -0.00 -0.03 9 7 -0.04 0.01 0.07 0.04 -0.01 -0.01 -0.01 -0.05 0.04 10 7 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.05 0.01 11 6 -0.00 0.01 0.03 0.03 -0.01 -0.03 -0.01 0.01 0.02 12 6 -0.04 0.00 0.02 -0.21 -0.00 -0.09 0.03 0.00 0.03 13 6 -0.01 -0.03 -0.08 -0.04 0.02 0.08 -0.01 -0.02 -0.07 14 6 0.03 -0.05 -0.10 -0.07 0.02 -0.03 0.03 -0.02 -0.06 15 6 0.07 0.03 -0.03 -0.04 0.01 0.01 0.05 0.01 -0.04 16 6 -0.01 0.06 0.07 0.02 -0.00 -0.01 -0.02 0.02 0.03 17 6 0.06 0.00 -0.01 -0.01 0.01 0.03 0.03 0.00 -0.01 18 6 -0.11 -0.05 -0.08 -0.01 -0.01 -0.03 -0.05 -0.02 -0.03 19 6 -0.03 -0.14 -0.11 -0.03 -0.06 0.00 0.00 -0.07 -0.05 20 6 -0.09 0.04 0.08 0.03 -0.00 -0.02 -0.06 0.02 0.06 21 6 0.04 0.26 -0.15 0.01 -0.00 0.00 0.02 0.10 -0.08 22 6 0.01 0.31 -0.05 -0.02 -0.02 -0.02 -0.00 0.11 -0.03 23 6 -0.01 -0.10 0.02 0.00 -0.00 0.01 0.00 -0.10 0.02 24 6 0.03 -0.09 0.03 -0.05 -0.00 -0.02 0.01 -0.06 0.02 25 6 -0.00 0.05 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.02 26 6 -0.03 0.14 0.06 0.02 -0.03 -0.01 0.06 -0.24 -0.18 27 6 -0.02 -0.02 0.11 -0.00 0.01 -0.03 0.07 0.04 -0.28 28 6 -0.01 -0.04 0.01 0.01 0.01 0.00 0.00 0.07 -0.02 29 6 0.03 -0.09 -0.06 -0.02 0.03 0.02 -0.07 0.22 0.21 30 6 0.02 0.06 -0.12 0.00 -0.01 0.04 -0.07 -0.06 0.31 31 6 0.00 -0.08 0.02 -0.00 0.02 -0.01 0.00 0.22 -0.09 32 1 0.01 -0.00 0.03 0.01 -0.00 -0.03 -0.00 0.00 0.02 33 1 -0.12 0.02 0.03 -0.73 -0.03 -0.24 0.10 0.02 0.07 34 1 -0.03 0.06 0.08 0.04 -0.00 -0.02 -0.06 0.02 0.05 35 1 -0.19 -0.11 -0.04 0.00 -0.02 -0.05 -0.09 -0.04 0.00 36 1 0.15 0.29 -0.40 0.14 -0.01 0.06 0.06 0.11 -0.16 37 1 -0.11 -0.08 0.03 0.13 -0.01 0.03 -0.04 -0.14 -0.05 38 1 -0.00 0.15 0.01 -0.02 -0.03 -0.01 0.05 -0.25 -0.11 39 1 0.01 -0.06 0.09 -0.05 0.01 -0.03 0.06 0.08 -0.25 40 1 0.03 -0.09 -0.00 -0.06 0.02 0.01 -0.05 0.23 0.16 41 1 0.03 0.10 -0.09 -0.03 -0.02 0.03 -0.06 -0.09 0.29 42 1 -0.10 -0.01 -0.10 -0.03 0.01 0.15 -0.03 -0.02 -0.08 43 1 0.02 0.05 -0.03 -0.17 -0.00 0.16 0.01 0.00 -0.06 46 47 48 A A A Frequencies -- 671.8985 691.4971 694.6057 Red. masses -- 3.3785 3.5183 5.7540 Frc consts -- 0.8986 0.9912 1.6357 IR Inten -- 6.9191 37.2112 28.0771 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 3 9 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 -0.00 0.03 4 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.01 5 1 0.00 -0.00 -0.04 0.00 0.00 -0.00 -0.05 0.06 0.04 6 7 0.02 0.00 0.01 0.25 0.01 0.07 0.02 0.01 0.05 7 7 -0.02 0.00 -0.00 0.21 0.01 0.05 0.02 0.02 0.04 8 7 0.04 0.00 0.01 -0.07 -0.00 -0.02 -0.02 -0.01 -0.03 9 7 -0.19 -0.02 -0.05 -0.00 0.00 0.00 0.07 -0.03 0.01 10 7 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.00 0.00 -0.26 -0.01 -0.06 -0.04 0.01 0.03 12 6 -0.03 -0.00 -0.00 -0.11 -0.00 -0.02 -0.02 -0.01 0.03 13 6 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.11 -0.01 -0.09 14 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.08 -0.04 -0.00 15 6 -0.05 0.00 0.04 0.03 -0.00 -0.02 -0.26 0.01 0.30 16 6 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.09 0.02 -0.04 17 6 -0.02 -0.00 0.02 0.01 0.00 -0.01 -0.09 -0.00 0.06 18 6 0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.08 0.02 -0.07 19 6 -0.02 0.02 0.02 0.01 -0.00 -0.01 -0.10 0.06 0.09 20 6 0.05 -0.00 -0.05 -0.02 0.00 0.02 0.24 -0.03 -0.23 21 6 0.04 0.00 0.01 -0.00 -0.01 0.01 -0.02 0.09 -0.09 22 6 0.09 -0.01 0.01 -0.00 -0.01 0.00 -0.02 0.10 -0.06 23 6 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.05 0.01 24 6 0.31 0.01 0.08 0.00 0.00 0.00 -0.08 -0.04 -0.03 25 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 -0.10 -0.01 -0.03 -0.00 -0.00 -0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 28 6 -0.09 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.00 0.01 29 6 0.06 0.01 0.02 0.00 -0.00 -0.00 -0.03 0.01 0.02 30 6 -0.08 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.00 0.03 31 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.01 -0.00 0.00 -0.79 -0.03 -0.20 -0.09 -0.00 0.01 33 1 -0.11 -0.00 -0.02 -0.35 -0.00 -0.07 -0.04 0.01 0.06 34 1 0.08 -0.01 -0.06 -0.04 0.00 0.03 0.51 0.01 -0.32 35 1 0.03 -0.00 -0.02 -0.00 0.00 0.00 0.01 0.02 0.00 36 1 -0.18 0.01 -0.04 -0.00 -0.01 0.01 -0.12 0.11 -0.24 37 1 -0.69 -0.02 -0.18 -0.00 0.00 -0.00 0.14 -0.06 0.02 38 1 0.11 0.00 0.02 0.00 -0.00 -0.00 -0.02 0.00 0.01 39 1 0.32 0.03 0.08 0.00 -0.00 0.00 -0.09 0.00 -0.02 40 1 0.30 0.03 0.08 0.00 -0.00 -0.00 -0.09 0.01 0.01 41 1 0.08 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.01 0.04 42 1 -0.01 -0.01 0.01 -0.01 -0.01 -0.03 0.10 -0.01 -0.13 43 1 -0.04 -0.01 -0.00 0.00 0.00 -0.01 0.15 0.02 -0.10 49 50 51 A A A Frequencies -- 741.0956 742.2667 764.6784 Red. masses -- 4.6760 3.3391 6.6053 Frc consts -- 1.5131 1.0839 2.2756 IR Inten -- 82.4451 28.2111 24.1500 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.05 -0.01 0.01 0.02 0.00 -0.00 -0.01 2 9 -0.05 -0.03 -0.05 -0.03 -0.02 -0.03 -0.09 -0.05 -0.11 3 9 -0.04 -0.04 -0.04 -0.03 -0.03 -0.02 -0.17 -0.15 -0.16 4 8 -0.00 -0.06 -0.06 0.00 -0.03 -0.03 0.02 0.03 0.02 5 1 0.00 -0.10 -0.06 0.01 -0.06 -0.03 0.04 -0.05 -0.04 6 7 0.01 -0.03 -0.08 0.01 -0.01 -0.04 -0.01 0.02 0.06 7 7 0.03 -0.03 -0.05 0.01 -0.01 -0.03 -0.03 0.03 0.03 8 7 -0.06 0.01 0.05 -0.03 0.01 0.03 0.11 -0.01 -0.03 9 7 0.03 -0.08 -0.10 -0.01 -0.05 -0.06 0.01 0.01 0.03 10 7 -0.00 -0.02 -0.05 0.02 -0.01 -0.02 -0.01 0.01 0.02 11 6 0.02 -0.03 -0.07 0.01 -0.02 -0.04 -0.01 0.02 0.05 12 6 0.02 0.03 -0.05 0.01 0.02 -0.03 -0.02 -0.02 0.04 13 6 -0.05 0.03 0.24 -0.05 0.01 0.13 -0.13 -0.08 -0.22 14 6 -0.02 -0.04 0.12 -0.01 -0.02 0.07 -0.00 0.02 -0.06 15 6 0.08 0.01 0.06 0.05 0.01 0.02 0.20 0.12 0.09 16 6 0.04 0.07 0.05 0.02 0.04 0.03 0.12 0.28 0.15 17 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 18 6 0.03 0.01 0.02 0.02 0.01 0.02 0.10 -0.02 0.11 19 6 0.02 0.04 0.01 0.01 0.03 0.01 0.08 -0.05 0.08 20 6 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.03 -0.01 0.06 21 6 -0.01 0.17 -0.00 0.02 0.09 0.01 0.00 -0.02 -0.00 22 6 0.05 0.02 -0.09 0.00 0.00 -0.06 -0.02 -0.00 0.01 23 6 -0.06 -0.04 -0.01 0.08 -0.02 0.02 0.00 0.01 0.01 24 6 -0.02 -0.03 -0.08 0.07 -0.01 -0.02 -0.02 0.01 0.02 25 6 0.16 -0.00 0.00 -0.19 -0.02 -0.06 0.01 0.01 0.02 26 6 -0.07 0.04 0.01 0.07 0.03 0.03 0.00 -0.02 -0.01 27 6 0.07 0.04 0.05 -0.11 0.01 -0.01 0.01 -0.02 -0.01 28 6 -0.16 -0.00 -0.02 0.19 0.02 0.06 -0.01 -0.00 -0.01 29 6 0.07 -0.00 0.07 -0.11 -0.01 -0.00 0.01 0.01 -0.01 30 6 -0.09 -0.04 0.03 0.09 -0.01 0.05 0.00 0.02 -0.02 31 6 0.05 -0.01 -0.03 -0.05 -0.01 -0.03 -0.00 0.01 0.01 32 1 -0.00 -0.01 -0.07 0.00 -0.01 -0.04 0.01 -0.01 0.04 33 1 0.10 -0.01 -0.10 0.05 -0.01 -0.06 -0.18 0.02 0.07 34 1 0.08 0.07 0.08 0.03 0.04 0.06 0.26 0.28 0.37 35 1 0.02 0.04 0.04 0.02 0.02 0.02 0.16 0.14 0.17 36 1 0.17 0.17 -0.01 0.03 0.09 -0.00 -0.19 -0.03 0.02 37 1 0.44 -0.05 0.10 -0.61 -0.03 -0.16 0.03 0.01 0.01 38 1 -0.29 0.01 0.02 0.34 0.04 0.12 -0.02 -0.02 -0.04 39 1 0.14 0.05 0.06 -0.20 0.01 -0.03 0.00 -0.01 -0.00 40 1 0.17 0.01 0.08 -0.23 -0.02 -0.04 0.00 0.01 -0.01 41 1 -0.25 -0.00 0.03 0.29 0.03 0.12 -0.01 -0.01 -0.04 42 1 -0.18 0.07 0.18 -0.12 0.03 0.10 -0.11 -0.09 -0.18 43 1 0.06 0.13 0.24 0.01 0.07 0.13 -0.17 -0.06 -0.18 52 53 54 A A A Frequencies -- 786.2221 795.5225 811.6757 Red. masses -- 6.9526 1.7799 3.6225 Frc consts -- 2.5321 0.6637 1.4061 IR Inten -- 15.4549 56.6411 116.3320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.02 0.00 2 9 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 3 9 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.04 0.03 0.03 4 8 0.00 0.05 0.02 -0.00 0.00 0.01 -0.00 -0.07 -0.07 5 1 0.01 0.04 -0.00 0.00 0.00 -0.01 0.01 -0.11 -0.07 6 7 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.02 0.06 7 7 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.08 -0.01 -0.04 9 7 -0.02 0.15 0.04 -0.04 0.00 -0.00 0.04 -0.09 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.02 0.04 12 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.04 13 6 0.01 -0.01 -0.08 0.01 0.01 0.01 -0.01 -0.10 -0.18 14 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.14 15 6 -0.00 0.01 -0.02 -0.00 0.01 0.00 0.04 -0.07 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.04 -0.07 -0.04 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 18 6 -0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.06 0.03 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.08 -0.03 20 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.04 -0.01 -0.01 21 6 -0.01 -0.13 0.03 -0.01 -0.01 -0.02 0.00 0.20 0.17 22 6 -0.02 0.03 0.09 0.04 0.01 0.01 -0.02 -0.09 -0.04 23 6 -0.00 -0.10 -0.06 -0.17 -0.00 -0.04 -0.04 0.06 0.01 24 6 0.06 -0.05 -0.13 0.13 0.00 0.04 0.01 0.04 -0.01 25 6 0.04 -0.07 -0.19 -0.08 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.02 0.32 -0.00 0.01 -0.01 0.00 0.00 0.01 0.01 27 6 -0.02 0.24 -0.02 -0.04 -0.01 -0.01 -0.01 0.02 0.00 28 6 -0.02 0.04 0.12 0.07 0.00 0.01 0.01 0.01 0.01 29 6 -0.03 -0.20 0.14 -0.04 0.00 -0.01 -0.01 -0.02 0.00 30 6 -0.03 -0.21 0.19 0.00 0.01 -0.01 -0.00 -0.03 0.01 31 6 0.03 -0.05 -0.13 -0.03 0.00 -0.00 -0.00 -0.01 -0.01 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.05 -0.00 0.03 0.01 -0.00 -0.00 -0.21 0.02 0.06 34 1 -0.07 -0.00 0.05 0.04 0.01 -0.01 -0.40 -0.06 0.16 35 1 0.05 0.00 -0.04 -0.01 0.00 0.02 0.08 -0.03 -0.20 36 1 -0.07 -0.13 0.03 0.11 -0.01 -0.00 -0.44 0.20 0.22 37 1 0.07 -0.02 0.06 0.86 0.01 0.22 0.21 0.07 0.08 38 1 -0.08 0.28 0.28 0.21 0.01 0.04 0.01 0.01 0.04 39 1 0.02 0.11 -0.14 0.05 -0.00 0.01 0.00 0.02 -0.00 40 1 0.02 -0.18 -0.02 0.08 0.01 0.02 0.03 -0.01 -0.01 41 1 -0.07 0.06 0.42 0.25 0.02 0.05 0.04 -0.02 0.03 42 1 0.07 -0.03 -0.05 0.01 0.01 0.01 -0.10 -0.07 -0.26 43 1 -0.03 -0.05 -0.09 -0.00 -0.00 0.01 0.13 0.04 -0.17 55 56 57 A A A Frequencies -- 845.9283 847.5192 854.8815 Red. masses -- 1.4888 1.3597 1.6536 Frc consts -- 0.6277 0.5754 0.7120 IR Inten -- 70.7423 10.3050 202.2395 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.02 2 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 3 9 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 5 1 -0.00 0.02 0.04 0.00 -0.01 -0.00 0.00 -0.05 -0.03 6 7 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.04 -0.03 -0.02 0.01 0.00 -0.00 0.03 0.00 -0.01 14 6 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 15 6 0.04 -0.01 -0.05 -0.01 0.00 -0.00 -0.01 0.02 -0.02 16 6 -0.12 -0.03 0.09 0.01 0.00 -0.01 0.04 0.00 -0.06 17 6 0.02 0.00 -0.02 -0.01 -0.00 0.00 -0.09 -0.01 0.07 18 6 0.04 0.03 -0.05 0.00 -0.00 0.00 0.13 -0.01 -0.09 19 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.03 0.02 21 6 -0.00 0.03 0.03 -0.01 0.00 -0.00 -0.03 0.02 0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 23 6 -0.01 0.03 0.03 0.01 0.00 0.01 -0.01 0.02 0.05 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 0.02 25 6 0.00 0.00 -0.00 0.06 0.00 0.01 -0.00 0.00 0.00 26 6 -0.01 0.01 -0.01 -0.11 -0.01 -0.03 0.01 0.01 -0.00 27 6 -0.00 0.02 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.01 28 6 0.00 0.00 0.01 0.04 0.00 0.01 -0.00 0.00 0.00 29 6 0.00 -0.02 0.00 0.04 -0.00 0.01 -0.00 -0.02 -0.00 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.09 0.01 -0.01 0.01 -0.00 0.00 -0.02 0.00 0.00 34 1 0.70 -0.03 -0.52 -0.05 0.00 0.04 -0.33 0.00 0.23 35 1 -0.28 0.02 0.28 -0.00 -0.00 0.01 -0.56 -0.02 0.64 36 1 -0.06 0.03 0.07 0.04 0.00 0.01 0.18 0.01 0.07 37 1 -0.00 0.04 0.06 0.01 0.01 0.03 -0.06 0.05 0.07 38 1 0.03 0.02 0.02 0.64 0.05 0.16 -0.05 0.01 -0.01 39 1 0.04 0.01 -0.01 0.60 0.05 0.14 -0.04 -0.00 -0.04 40 1 -0.01 -0.02 -0.02 -0.25 -0.02 -0.06 0.03 -0.02 -0.01 41 1 -0.02 -0.01 0.01 -0.25 -0.02 -0.06 0.02 -0.01 0.01 42 1 -0.08 -0.02 -0.03 0.02 0.00 -0.00 0.03 0.00 -0.03 43 1 0.01 0.02 -0.00 0.01 -0.00 -0.00 0.04 0.01 -0.01 58 59 60 A A A Frequencies -- 859.3012 864.4016 872.5000 Red. masses -- 1.4733 3.1174 1.6015 Frc consts -- 0.6410 1.3724 0.7183 IR Inten -- 18.1854 351.8170 25.8395 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.02 0.02 0.04 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.04 -0.03 -0.04 0.00 0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.03 -0.13 -0.01 0.00 0.01 0.00 5 1 0.00 -0.03 0.00 -0.01 -0.26 0.02 0.00 0.01 0.00 6 7 0.04 0.00 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 7 7 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.05 -0.00 0.01 -0.02 -0.00 -0.02 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.05 -0.02 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 11 6 -0.02 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.03 -0.02 0.01 -0.00 0.00 -0.00 13 6 0.01 -0.00 -0.01 0.17 0.08 -0.02 -0.01 -0.00 0.00 14 6 -0.01 0.00 -0.00 -0.11 0.05 0.01 0.01 -0.00 -0.00 15 6 -0.00 0.01 -0.01 -0.08 0.09 -0.09 0.00 -0.00 0.00 16 6 -0.01 0.00 0.00 -0.05 0.05 -0.02 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.02 -0.01 -0.04 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 -0.06 0.11 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.02 -0.07 0.03 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.05 0.04 0.01 -0.00 -0.00 -0.00 21 6 0.00 0.02 0.01 -0.07 0.08 0.01 0.00 -0.00 -0.00 22 6 -0.00 -0.01 0.00 0.03 -0.03 0.01 -0.01 0.00 -0.00 23 6 -0.00 0.01 0.02 -0.02 0.05 0.11 0.03 -0.00 0.01 24 6 -0.00 0.01 0.01 -0.01 0.02 0.04 -0.08 -0.00 -0.02 25 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.12 0.01 0.03 26 6 0.00 0.01 -0.00 0.01 0.03 -0.01 -0.04 -0.00 -0.01 27 6 0.00 0.01 -0.01 0.01 0.03 -0.03 -0.02 -0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.01 0.02 29 6 -0.00 -0.01 -0.00 -0.01 -0.04 -0.00 -0.11 -0.01 -0.03 30 6 -0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 32 1 0.11 -0.00 0.03 -0.03 0.02 0.01 0.00 -0.00 -0.00 33 1 0.94 0.01 0.21 -0.16 -0.02 -0.02 0.00 0.00 -0.00 34 1 0.05 0.00 -0.03 0.20 0.05 -0.06 -0.01 -0.00 0.00 35 1 0.01 0.00 0.00 0.38 0.01 -0.25 -0.01 0.00 0.00 36 1 -0.02 0.02 0.03 0.46 0.06 0.21 -0.03 -0.00 -0.01 37 1 -0.01 0.02 0.03 -0.14 0.10 0.15 -0.09 -0.01 -0.02 38 1 -0.01 0.01 0.00 -0.05 0.02 0.00 0.13 0.01 0.03 39 1 -0.00 0.00 -0.01 -0.04 0.00 -0.07 0.15 0.01 0.04 40 1 0.01 -0.01 -0.01 0.10 -0.03 -0.02 0.72 0.06 0.18 41 1 0.01 -0.01 0.01 0.07 -0.03 0.03 0.56 0.04 0.14 42 1 0.01 -0.00 -0.03 0.34 0.04 -0.03 -0.02 -0.00 0.00 43 1 0.00 0.01 0.01 0.10 -0.04 -0.07 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 890.1365 896.9191 897.1175 Red. masses -- 2.5810 2.7790 1.3978 Frc consts -- 1.2049 1.3172 0.6628 IR Inten -- 212.4681 4.9923 5.3744 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.07 0.02 -0.00 -0.06 0.00 -0.00 -0.00 2 9 -0.01 -0.00 -0.01 -0.03 -0.02 -0.03 0.00 0.00 0.00 3 9 0.01 0.01 0.01 0.02 0.01 0.02 -0.00 -0.00 -0.00 4 8 0.00 0.02 -0.01 0.03 0.13 0.01 -0.00 -0.01 0.00 5 1 0.03 -0.15 0.03 0.04 0.06 -0.00 -0.00 0.01 0.00 6 7 -0.00 0.01 0.03 -0.00 -0.00 0.01 0.03 -0.00 0.00 7 7 -0.00 0.02 0.00 0.00 0.03 -0.02 0.03 -0.00 0.01 8 7 0.03 -0.01 -0.03 0.02 -0.01 -0.00 0.00 0.00 0.00 9 7 -0.02 0.04 -0.03 -0.02 -0.05 0.00 0.00 -0.00 0.00 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.17 -0.01 -0.04 12 6 -0.01 -0.02 0.01 -0.00 0.01 0.01 0.02 0.00 0.00 13 6 0.07 -0.02 -0.07 -0.05 -0.09 -0.01 -0.00 0.01 0.00 14 6 -0.09 0.01 0.08 0.03 -0.07 0.03 0.00 0.00 -0.00 15 6 0.04 -0.02 -0.00 0.04 -0.06 0.07 -0.00 0.00 -0.00 16 6 -0.01 -0.01 0.03 0.04 -0.04 0.03 -0.00 -0.00 -0.00 17 6 0.01 0.01 0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 18 6 0.00 0.02 -0.03 -0.06 0.05 -0.01 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.01 0.06 -0.02 0.00 -0.00 0.00 20 6 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 21 6 -0.15 -0.01 0.02 -0.12 -0.02 -0.11 0.01 0.00 -0.00 22 6 0.05 -0.01 0.02 0.05 0.01 0.01 -0.00 0.00 -0.00 23 6 0.06 -0.04 -0.18 -0.03 0.04 0.15 -0.00 0.00 0.01 24 6 0.03 -0.02 -0.09 -0.02 0.02 0.08 -0.00 0.00 0.00 25 6 0.01 -0.01 -0.03 -0.01 0.01 0.03 -0.00 0.00 0.00 26 6 -0.00 -0.04 0.02 0.00 0.03 -0.02 0.00 0.00 -0.00 27 6 -0.01 -0.05 0.06 0.02 0.04 -0.05 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 29 6 -0.01 0.07 0.01 0.01 -0.06 -0.01 0.00 -0.00 -0.00 30 6 -0.00 0.05 -0.01 0.00 -0.04 0.01 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 0.07 -0.01 0.02 0.04 -0.03 -0.01 0.94 0.03 0.24 33 1 0.02 -0.01 0.05 -0.01 0.01 0.02 -0.12 -0.00 -0.03 34 1 0.13 -0.01 -0.07 -0.06 -0.04 0.05 -0.00 -0.00 0.00 35 1 -0.11 0.01 0.08 0.11 0.03 -0.21 -0.00 0.00 0.00 36 1 0.74 -0.04 0.25 0.77 -0.02 -0.06 -0.03 0.00 -0.01 37 1 -0.03 -0.12 -0.32 -0.16 0.10 0.21 0.00 0.00 0.01 38 1 0.01 -0.04 -0.01 -0.02 0.03 0.01 -0.00 0.00 0.00 39 1 -0.02 -0.00 0.10 -0.02 0.00 -0.09 0.00 -0.00 -0.00 40 1 -0.01 0.07 0.07 0.01 -0.05 -0.06 0.00 -0.00 -0.00 41 1 0.00 0.06 -0.01 -0.00 -0.05 0.01 0.00 -0.00 0.00 42 1 0.08 -0.01 -0.15 -0.25 -0.03 -0.11 0.01 0.00 0.02 43 1 0.11 0.00 -0.09 0.09 0.09 0.04 -0.01 -0.01 -0.01 64 65 66 A A A Frequencies -- 924.0100 937.4912 972.3706 Red. masses -- 4.1084 4.6876 6.4856 Frc consts -- 2.0667 2.4274 3.6130 IR Inten -- 537.1671 43.6016 11.7067 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.02 0.01 -0.07 0.00 -0.00 -0.00 2 9 -0.05 -0.03 -0.06 -0.04 -0.03 -0.05 -0.01 -0.00 -0.01 3 9 0.03 0.03 0.03 0.02 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.11 0.00 -0.02 -0.08 -0.01 -0.00 0.00 0.00 5 1 -0.06 -0.02 0.09 -0.03 -0.06 -0.00 0.02 -0.08 -0.00 6 7 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.08 0.37 0.26 7 7 -0.00 -0.07 0.04 -0.00 -0.04 0.03 0.05 -0.13 -0.19 8 7 -0.01 0.03 -0.00 0.01 0.02 -0.01 -0.02 -0.16 0.04 9 7 -0.02 -0.11 0.07 0.01 0.19 -0.07 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 -0.00 0.01 0.00 0.01 0.01 0.06 0.11 -0.28 12 6 0.01 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.14 0.16 13 6 0.01 0.19 -0.03 -0.00 0.13 -0.05 0.02 -0.02 0.06 14 6 -0.04 0.10 -0.15 -0.04 0.06 0.00 -0.04 0.02 -0.04 15 6 0.11 -0.11 0.11 0.08 -0.06 0.05 0.01 -0.01 0.01 16 6 0.07 -0.02 0.09 0.05 -0.08 0.07 0.01 -0.00 0.01 17 6 0.03 0.02 0.03 0.03 0.01 0.03 0.01 0.00 0.01 18 6 -0.05 0.08 -0.08 -0.04 0.10 -0.05 -0.01 0.01 -0.01 19 6 -0.00 0.06 -0.02 -0.00 0.06 -0.01 0.00 0.00 -0.00 20 6 -0.04 -0.08 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 0.00 21 6 -0.00 0.01 -0.01 -0.01 -0.00 0.02 0.03 -0.01 -0.00 22 6 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.01 23 6 0.03 0.13 -0.12 -0.06 -0.23 0.27 -0.00 -0.00 0.01 24 6 -0.03 0.04 0.11 0.04 -0.03 -0.14 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 0.01 -0.02 -0.07 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.01 0.06 -0.06 -0.00 -0.07 0.07 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.09 0.01 0.00 -0.00 -0.00 30 6 -0.00 -0.04 0.01 0.00 0.04 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 -0.05 0.08 0.03 -0.04 0.05 0.02 0.14 -0.17 -0.41 33 1 0.02 -0.04 -0.04 0.02 -0.04 -0.02 0.04 -0.44 -0.29 34 1 0.05 -0.02 0.09 0.06 -0.08 0.06 0.02 -0.00 0.02 35 1 -0.16 0.03 -0.01 -0.08 0.08 -0.03 -0.02 0.01 0.00 36 1 0.14 0.00 0.06 0.03 -0.01 0.10 -0.10 -0.01 -0.03 37 1 0.04 0.04 -0.25 -0.14 -0.04 0.54 0.01 -0.00 0.01 38 1 0.01 0.05 -0.04 -0.01 -0.06 0.08 -0.01 0.00 -0.00 39 1 0.03 0.02 -0.09 -0.07 -0.02 0.10 0.01 0.00 -0.00 40 1 0.03 -0.08 -0.07 -0.03 0.09 0.07 0.00 -0.00 -0.00 41 1 -0.00 -0.04 0.02 -0.00 0.05 -0.01 0.00 -0.00 -0.00 42 1 0.45 0.04 0.30 0.34 0.02 0.19 0.03 -0.01 -0.07 43 1 -0.39 -0.30 -0.13 -0.25 -0.22 -0.15 -0.03 0.04 0.16 67 68 69 A A A Frequencies -- 975.8632 993.4147 999.4866 Red. masses -- 1.3381 3.0924 1.3297 Frc consts -- 0.7508 1.7981 0.7826 IR Inten -- 0.4668 203.7322 0.1351 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.06 -0.02 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.12 0.55 0.02 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.05 0.02 0.00 -0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.13 0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.04 0.03 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.18 0.09 -0.07 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.24 -0.04 0.14 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.03 0.04 -0.04 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.04 -0.00 -0.06 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.02 -0.04 0.04 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.05 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.09 0.01 -0.01 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.01 0.01 0.02 -0.02 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.01 26 6 0.11 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.00 -0.00 0.01 0.00 0.11 0.01 0.03 30 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.04 0.10 -0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.04 -0.04 -0.04 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.11 -0.00 -0.10 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.10 -0.02 -0.03 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.29 0.01 0.01 -0.00 -0.00 -0.00 37 1 -0.03 -0.01 -0.01 -0.00 0.01 -0.04 -0.01 -0.00 -0.00 38 1 -0.63 -0.05 -0.15 0.00 0.00 -0.00 0.03 0.00 0.00 39 1 0.72 0.05 0.17 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.62 -0.05 -0.15 41 1 0.02 0.00 0.00 0.01 0.00 0.00 0.72 0.05 0.17 42 1 0.00 0.00 0.00 0.13 -0.03 0.33 -0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.29 -0.26 -0.28 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1021.4613 1026.6714 1033.6919 Red. masses -- 3.5098 4.0974 2.9674 Frc consts -- 2.1576 2.5446 1.8681 IR Inten -- 178.4206 831.4503 3.6048 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -0.02 0.03 0.03 0.03 -0.00 0.00 -0.00 3 9 -0.02 -0.02 -0.02 0.04 0.04 0.03 0.00 0.00 0.00 4 8 -0.01 0.11 0.00 0.00 0.09 0.00 0.00 0.01 0.00 5 1 0.08 -0.28 -0.11 0.05 -0.17 0.11 0.01 -0.02 0.01 6 7 0.00 0.03 -0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 7 7 -0.01 -0.13 0.05 -0.01 -0.16 0.05 -0.00 -0.05 0.01 8 7 0.03 0.05 -0.01 0.01 0.05 -0.01 -0.00 0.01 0.00 9 7 0.01 -0.08 -0.03 0.00 -0.00 -0.01 -0.00 -0.02 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 11 6 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.00 -0.01 -0.01 12 6 -0.01 0.03 0.00 -0.01 0.07 0.01 -0.00 0.04 0.00 13 6 0.06 0.07 -0.07 0.05 0.03 -0.04 0.01 -0.02 -0.00 14 6 -0.16 -0.14 0.22 -0.10 -0.09 0.01 -0.00 0.00 -0.04 15 6 -0.01 0.07 -0.07 0.07 -0.15 0.06 0.00 -0.01 0.01 16 6 0.03 -0.11 0.05 -0.07 0.25 -0.06 0.00 0.01 0.00 17 6 0.03 0.00 0.02 -0.05 -0.00 -0.04 -0.00 -0.00 0.00 18 6 -0.01 0.09 -0.03 0.06 -0.21 0.05 -0.00 -0.01 0.00 19 6 0.01 -0.03 0.01 -0.02 0.11 -0.03 -0.00 0.01 -0.00 20 6 0.01 0.05 0.02 -0.06 -0.11 -0.04 -0.00 -0.01 -0.00 21 6 0.08 -0.07 -0.05 0.01 0.00 0.02 -0.00 0.01 0.01 22 6 -0.01 0.09 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 23 6 -0.00 0.05 -0.01 -0.01 -0.03 0.04 -0.00 0.03 0.00 24 6 -0.00 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 26 6 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 0.20 -0.05 27 6 0.00 0.00 -0.01 -0.00 0.02 -0.01 -0.01 -0.18 0.09 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 29 6 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 0.20 -0.05 30 6 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.18 0.09 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 -0.03 0.16 0.05 -0.02 0.18 0.05 -0.00 0.05 0.01 33 1 -0.02 0.06 0.04 -0.02 0.12 0.06 -0.01 0.07 0.04 34 1 0.14 -0.12 0.14 -0.11 0.26 -0.39 -0.00 0.01 -0.00 35 1 -0.03 0.22 0.09 -0.12 -0.54 -0.01 -0.00 -0.02 -0.01 36 1 -0.23 -0.02 -0.57 -0.02 0.02 -0.13 0.01 0.00 0.03 37 1 0.02 0.07 0.01 -0.03 0.01 0.10 -0.01 0.05 0.03 38 1 0.00 0.00 0.00 -0.02 -0.03 0.06 0.06 0.25 -0.37 39 1 0.00 -0.00 -0.01 -0.01 0.05 0.02 0.06 -0.43 -0.09 40 1 0.00 -0.00 0.01 -0.01 -0.03 0.03 0.07 0.26 -0.34 41 1 -0.00 -0.01 -0.01 -0.01 0.05 0.02 0.05 -0.44 -0.11 42 1 0.17 0.02 0.11 0.04 0.02 0.07 -0.04 -0.00 -0.03 43 1 0.09 -0.15 -0.29 0.05 -0.11 -0.17 0.04 0.02 0.01 73 74 75 A A A Frequencies -- 1035.0708 1092.3908 1147.7622 Red. masses -- 3.8971 2.2877 1.4016 Frc consts -- 2.4600 1.6084 1.0879 IR Inten -- 78.6945 36.0317 10.3118 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.01 0.04 0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.05 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.28 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.04 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 0.01 -0.05 -0.02 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.04 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.26 -0.03 0.00 0.01 0.00 -0.00 0.00 0.00 13 6 -0.02 0.13 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.04 -0.06 0.13 0.01 0.01 -0.07 -0.00 0.01 0.01 15 6 0.03 -0.04 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.03 0.07 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.07 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.04 -0.04 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.01 0.05 -0.01 -0.02 0.06 0.07 0.00 -0.02 -0.02 23 6 -0.00 0.02 0.01 0.01 0.13 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.01 0.04 -0.08 -0.15 -0.01 -0.04 0.06 26 6 -0.00 0.04 -0.01 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.04 0.02 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.05 0.02 29 6 -0.00 0.04 -0.01 -0.02 0.08 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.04 0.02 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 32 1 0.01 -0.29 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.41 -0.23 -0.00 0.01 0.01 -0.00 0.00 0.00 34 1 -0.04 0.07 -0.15 -0.00 0.00 0.01 -0.01 0.00 -0.02 35 1 -0.05 -0.17 0.03 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 36 1 -0.06 -0.01 -0.35 0.01 -0.02 0.01 -0.01 0.00 0.01 37 1 -0.01 0.06 0.06 -0.15 0.60 0.56 -0.01 -0.00 -0.00 38 1 0.01 0.05 -0.06 -0.08 -0.08 0.30 -0.08 0.02 0.36 39 1 0.01 -0.08 -0.02 -0.00 -0.03 0.05 0.10 -0.29 -0.34 40 1 0.01 0.05 -0.06 -0.06 0.05 0.22 -0.12 -0.03 0.50 41 1 0.01 -0.09 -0.03 -0.02 0.15 0.03 0.13 -0.41 -0.41 42 1 0.25 0.03 0.25 -0.02 0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.24 -0.17 -0.07 -0.02 0.02 0.05 -0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1161.4525 1166.9037 1177.8884 Red. masses -- 2.2271 1.9460 2.1420 Frc consts -- 1.7701 1.5612 1.7510 IR Inten -- 53.6063 54.9737 233.2121 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.02 0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.05 4 8 0.00 -0.07 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.05 0.16 0.03 -0.00 0.01 0.00 -0.02 0.08 -0.05 6 7 0.00 0.00 -0.03 0.01 -0.12 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.03 -0.03 0.01 -0.00 -0.03 0.00 0.00 -0.00 8 7 -0.01 -0.10 0.08 0.01 -0.03 -0.05 0.00 -0.01 0.01 9 7 0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -0.02 -0.02 0.02 0.19 -0.10 0.00 -0.00 -0.00 12 6 -0.01 0.14 0.01 -0.02 -0.10 0.08 -0.00 0.02 0.00 13 6 -0.02 -0.03 -0.03 -0.01 0.00 0.04 -0.00 -0.01 -0.01 14 6 -0.02 0.15 0.13 0.00 0.02 0.01 0.02 0.04 0.03 15 6 0.04 -0.01 0.02 0.00 0.00 0.00 -0.04 -0.01 -0.04 16 6 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.05 0.03 17 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.06 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.05 0.00 0.05 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.16 -0.12 -0.15 21 6 0.02 -0.08 -0.05 0.00 -0.01 -0.01 -0.00 -0.01 0.00 22 6 -0.00 0.06 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 24 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 25 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.02 -0.10 -0.05 -0.04 0.65 0.09 0.00 -0.00 -0.00 33 1 -0.03 0.22 0.13 -0.14 0.24 0.63 -0.00 0.03 0.01 34 1 -0.15 0.01 -0.25 -0.02 0.00 -0.03 0.37 0.03 0.53 35 1 -0.03 -0.11 -0.02 0.00 0.00 0.00 0.25 0.55 0.26 36 1 0.01 -0.06 -0.29 -0.00 -0.01 -0.03 0.04 0.01 -0.19 37 1 -0.01 0.02 0.03 -0.00 0.01 0.01 -0.01 0.01 0.03 38 1 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.03 39 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 0.01 -0.00 -0.04 0.00 -0.00 -0.01 0.00 0.00 -0.00 41 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 0.42 -0.08 -0.52 -0.01 0.00 0.02 0.00 -0.01 -0.06 43 1 -0.27 0.08 0.26 -0.04 0.03 0.09 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1207.8726 1211.5352 1229.8642 Red. masses -- 1.4043 1.5768 2.5085 Frc consts -- 1.2071 1.3636 2.2355 IR Inten -- 4.3680 6.3968 76.7279 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 4 8 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 0.00 5 1 -0.00 0.00 0.00 -0.02 0.16 -0.05 0.00 0.01 0.01 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.02 7 7 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.03 0.01 9 7 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.02 0.05 0.00 -0.00 -0.00 0.02 -0.03 -0.08 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 0.00 14 6 0.00 0.00 -0.00 0.01 -0.04 0.01 -0.00 -0.05 -0.03 15 6 0.00 -0.00 0.00 -0.07 -0.03 -0.07 0.02 -0.01 0.02 16 6 -0.00 0.00 -0.00 0.01 0.03 -0.00 -0.00 -0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 -0.02 -0.03 -0.02 18 6 0.00 -0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.01 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.07 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.03 0.01 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.03 23 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 0.05 0.07 24 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.02 0.02 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.02 -0.09 26 6 0.00 0.04 -0.03 0.00 -0.00 -0.00 0.03 -0.07 -0.08 27 6 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.02 0.02 0.08 28 6 0.04 -0.05 -0.14 -0.00 0.00 0.00 -0.06 0.09 0.22 29 6 -0.00 -0.03 0.02 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 -0.00 -0.05 0.02 0.00 -0.00 -0.00 0.03 -0.01 -0.10 31 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.03 32 1 -0.00 -0.00 0.00 0.01 -0.02 -0.02 0.02 -0.09 -0.05 33 1 0.00 -0.00 -0.00 -0.02 0.06 0.07 -0.03 0.09 0.12 34 1 0.00 -0.00 0.01 0.41 0.01 0.59 -0.03 -0.01 -0.04 35 1 0.01 0.02 0.01 -0.28 -0.48 -0.22 0.07 0.17 0.06 36 1 -0.00 -0.01 0.02 -0.00 0.02 -0.01 0.03 0.03 -0.09 37 1 -0.02 0.07 0.10 0.01 -0.03 -0.04 0.09 -0.24 -0.32 38 1 0.07 0.09 -0.34 0.00 -0.00 -0.01 0.11 -0.02 -0.45 39 1 -0.13 0.51 0.39 -0.00 0.01 0.01 -0.06 0.13 0.19 40 1 -0.12 -0.12 0.51 -0.01 -0.00 0.02 -0.05 0.02 0.19 41 1 0.05 -0.27 -0.15 0.00 -0.01 -0.01 0.11 -0.33 -0.37 42 1 -0.01 0.00 0.00 0.14 -0.02 -0.08 0.11 -0.00 -0.05 43 1 0.00 0.00 -0.00 -0.08 0.00 0.05 -0.11 -0.01 0.06 82 83 84 A A A Frequencies -- 1234.9121 1237.9861 1241.7885 Red. masses -- 2.0006 2.4444 2.5257 Frc consts -- 1.7976 2.2072 2.2947 IR Inten -- 20.9345 153.7368 41.5370 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 2 9 0.03 0.03 0.04 0.05 0.04 0.05 0.02 0.02 0.03 3 9 -0.02 -0.02 -0.01 -0.02 -0.02 -0.02 -0.01 -0.00 -0.01 4 8 -0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 5 1 0.01 -0.04 0.01 0.01 -0.05 0.00 0.00 -0.05 -0.01 6 7 0.01 0.07 -0.06 -0.01 -0.09 0.05 -0.00 0.03 0.00 7 7 -0.02 0.03 0.06 0.02 0.00 -0.09 -0.01 -0.02 0.04 8 7 0.01 -0.06 -0.05 -0.03 0.00 0.11 0.02 0.04 -0.07 9 7 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.05 -0.04 10 7 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 -0.01 -0.03 11 6 0.01 -0.03 -0.02 -0.00 0.04 0.01 -0.00 -0.02 0.01 12 6 -0.01 -0.01 0.02 0.00 0.06 -0.00 0.00 -0.05 -0.01 13 6 -0.01 0.05 0.03 0.01 -0.01 -0.06 -0.01 -0.02 0.03 14 6 -0.01 -0.08 -0.03 -0.01 -0.03 -0.02 -0.01 0.10 0.03 15 6 0.05 -0.03 0.05 0.07 -0.03 0.07 0.03 -0.01 0.03 16 6 -0.01 -0.03 -0.01 -0.02 -0.03 -0.03 -0.02 -0.01 -0.02 17 6 -0.06 -0.08 -0.07 -0.09 -0.11 -0.10 -0.05 -0.05 -0.06 18 6 -0.03 -0.02 -0.02 -0.04 -0.02 -0.04 -0.02 -0.00 -0.03 19 6 -0.02 0.05 -0.02 -0.02 0.07 -0.02 0.00 0.04 0.00 20 6 0.05 0.05 0.05 0.07 0.05 0.07 0.04 -0.02 0.04 21 6 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.08 0.00 22 6 0.00 -0.02 -0.00 0.00 0.01 -0.01 0.01 0.13 -0.03 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.08 -0.06 24 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.00 -0.06 25 6 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.04 0.08 0.13 26 6 -0.01 0.02 0.03 -0.00 0.01 0.01 0.01 -0.03 -0.02 27 6 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.02 -0.02 28 6 0.02 -0.03 -0.07 0.00 -0.01 -0.02 -0.03 0.04 0.11 29 6 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.05 -0.00 30 6 -0.01 -0.00 0.03 -0.00 0.00 0.01 -0.00 0.01 -0.00 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.07 -0.46 -0.21 -0.07 0.51 0.22 0.01 -0.13 -0.04 33 1 -0.12 0.31 0.51 0.11 -0.26 -0.51 -0.01 0.01 0.09 34 1 -0.00 -0.03 -0.00 0.04 -0.04 0.05 0.08 -0.02 0.10 35 1 0.12 0.36 0.10 0.11 0.38 0.10 -0.02 0.05 0.00 36 1 -0.00 0.02 0.03 -0.02 -0.01 0.10 -0.08 -0.12 0.29 37 1 0.01 -0.02 -0.03 -0.00 0.01 -0.00 -0.12 0.31 0.46 38 1 -0.04 0.00 0.18 -0.01 0.00 0.03 0.06 0.02 -0.31 39 1 0.01 -0.04 -0.05 0.01 -0.01 -0.02 0.02 -0.03 -0.05 40 1 0.00 -0.01 -0.01 0.00 -0.00 -0.02 0.06 -0.00 -0.26 41 1 -0.04 0.13 0.13 -0.01 0.04 0.04 0.08 -0.28 -0.23 42 1 0.17 0.01 -0.03 0.13 -0.03 -0.11 -0.19 0.01 0.10 43 1 -0.15 -0.03 0.08 -0.07 -0.00 0.01 0.17 0.03 -0.07 85 86 87 A A A Frequencies -- 1257.2018 1269.3256 1300.6687 Red. masses -- 2.7828 3.9934 1.5604 Frc consts -- 2.5914 3.7908 1.5553 IR Inten -- 33.6148 215.7854 66.7590 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 2 9 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.04 -0.00 0.03 0.02 0.01 0.06 -0.04 0.00 5 1 -0.00 -0.04 -0.02 -0.06 0.46 0.03 -0.12 0.80 0.06 6 7 -0.01 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.02 7 7 -0.01 -0.03 0.03 0.01 0.02 -0.02 -0.00 -0.02 0.00 8 7 0.02 0.08 -0.08 -0.02 -0.05 0.04 0.01 0.05 -0.06 9 7 0.01 -0.07 -0.03 0.03 -0.16 -0.12 -0.00 0.01 0.01 10 7 -0.00 0.01 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.02 12 6 0.01 -0.06 -0.02 -0.00 0.04 0.01 0.00 -0.03 -0.01 13 6 -0.01 -0.05 0.03 0.03 0.02 -0.02 0.02 -0.03 0.03 14 6 -0.01 0.18 0.04 -0.02 -0.16 -0.11 -0.13 0.00 -0.02 15 6 0.03 -0.00 0.03 -0.04 -0.01 -0.04 0.01 -0.01 0.01 16 6 -0.02 -0.01 -0.02 0.03 0.01 0.03 0.01 -0.01 0.02 17 6 -0.04 -0.05 -0.05 0.04 0.05 0.04 -0.01 -0.00 -0.01 18 6 -0.02 0.00 -0.02 0.02 -0.01 0.02 -0.02 -0.02 -0.02 19 6 0.01 0.04 0.00 -0.01 -0.05 -0.00 0.01 0.01 0.01 20 6 0.03 -0.03 0.04 -0.03 0.04 -0.04 0.02 0.03 0.02 21 6 0.01 -0.09 -0.02 -0.05 -0.05 0.15 0.01 0.03 0.03 22 6 -0.01 0.12 0.02 -0.02 0.22 0.09 -0.01 -0.07 0.02 23 6 -0.03 0.05 0.10 -0.01 -0.08 0.03 0.00 -0.02 -0.02 24 6 -0.01 0.07 0.04 0.02 0.17 -0.08 0.00 0.02 -0.02 25 6 0.03 -0.02 -0.13 -0.01 0.12 -0.00 -0.00 0.01 0.01 26 6 -0.01 0.00 0.02 -0.01 -0.02 0.06 0.00 -0.00 -0.00 27 6 -0.00 -0.03 0.02 0.01 -0.03 -0.03 0.00 0.00 -0.00 28 6 0.01 -0.00 -0.06 0.01 0.03 -0.04 -0.00 -0.00 0.00 29 6 -0.01 0.03 0.02 -0.00 -0.03 0.02 0.00 -0.00 -0.00 30 6 0.01 -0.03 -0.01 0.00 -0.04 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 32 1 -0.00 -0.03 0.02 -0.01 0.07 0.02 -0.02 0.06 0.06 33 1 0.02 -0.07 -0.03 -0.00 0.01 -0.03 0.01 -0.04 -0.03 34 1 0.04 -0.01 0.05 -0.01 0.01 0.00 -0.04 -0.01 -0.04 35 1 -0.04 -0.03 -0.03 0.04 0.08 0.06 0.01 0.08 0.03 36 1 -0.02 -0.09 -0.05 -0.06 -0.08 0.42 0.11 0.09 -0.47 37 1 0.14 -0.43 -0.53 0.04 -0.24 -0.17 -0.02 0.05 0.07 38 1 -0.06 -0.05 0.32 -0.07 -0.06 0.31 -0.00 -0.00 0.00 39 1 -0.01 0.00 0.04 0.02 -0.07 -0.06 -0.00 0.01 0.00 40 1 -0.05 -0.00 0.21 0.02 -0.02 -0.09 0.01 0.00 -0.03 41 1 -0.03 0.10 0.09 0.04 -0.21 -0.12 0.01 -0.03 -0.02 42 1 -0.28 0.01 0.10 0.14 0.00 -0.07 -0.03 -0.00 -0.08 43 1 0.23 0.07 -0.07 -0.14 -0.05 0.05 0.11 0.05 0.03 88 89 90 A A A Frequencies -- 1315.9687 1321.6472 1330.0521 Red. masses -- 2.8109 1.9133 3.0419 Frc consts -- 2.8680 1.9691 3.1705 IR Inten -- 26.1946 50.1935 403.5670 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 4 8 -0.02 0.01 0.00 0.03 -0.01 -0.01 0.01 0.00 -0.01 5 1 0.03 -0.23 -0.01 -0.07 0.44 0.02 -0.01 0.06 0.01 6 7 0.01 0.17 -0.06 0.00 0.03 -0.01 0.00 0.02 -0.02 7 7 0.04 -0.02 -0.18 0.01 -0.00 -0.03 0.01 0.01 -0.02 8 7 0.02 -0.04 -0.08 0.00 -0.01 -0.01 0.00 -0.02 0.02 9 7 0.00 -0.00 -0.02 0.00 0.03 -0.01 -0.06 -0.02 0.23 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.05 -0.16 0.20 -0.01 -0.02 0.03 -0.00 -0.02 0.02 12 6 -0.01 -0.03 0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.02 13 6 -0.01 0.01 0.04 0.02 -0.00 0.00 -0.02 0.01 0.00 14 6 0.04 -0.00 -0.00 -0.08 -0.04 0.04 -0.02 -0.01 0.07 15 6 0.00 0.01 -0.00 -0.02 -0.05 -0.02 -0.01 -0.02 -0.01 16 6 -0.01 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.01 0.01 17 6 0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.01 18 6 0.00 0.01 0.00 0.01 -0.03 0.00 -0.00 -0.03 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 20 6 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.00 0.03 -0.00 21 6 -0.01 0.00 0.01 0.02 -0.03 -0.04 0.02 -0.01 -0.07 22 6 -0.01 -0.01 0.03 0.03 0.08 -0.09 0.05 -0.04 -0.20 23 6 0.00 -0.00 -0.01 -0.01 0.06 0.04 0.00 -0.07 -0.01 24 6 0.00 -0.00 -0.01 -0.01 -0.08 0.06 -0.00 0.17 -0.01 25 6 -0.00 0.02 0.01 0.00 -0.12 0.02 0.02 0.06 -0.10 26 6 -0.00 -0.00 0.01 0.01 0.02 -0.04 0.01 -0.01 -0.05 27 6 0.00 -0.00 -0.01 -0.01 0.04 0.03 -0.00 -0.02 0.02 28 6 0.00 0.01 -0.00 -0.00 -0.04 0.02 -0.00 -0.07 0.03 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.04 -0.01 0.02 0.02 30 6 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 32 1 -0.15 0.56 0.55 -0.02 0.07 0.07 -0.01 0.05 0.04 33 1 -0.05 0.09 0.24 -0.02 0.03 0.06 -0.01 0.02 0.05 34 1 0.01 -0.00 0.00 0.02 0.01 0.03 0.02 -0.01 0.03 35 1 -0.01 -0.03 -0.02 0.04 0.08 0.05 -0.00 0.04 0.04 36 1 0.03 0.02 -0.12 -0.17 -0.12 0.70 -0.08 -0.05 0.30 37 1 0.00 0.00 0.00 0.02 -0.02 -0.07 -0.03 0.01 0.10 38 1 -0.00 -0.00 0.00 0.05 0.06 -0.22 -0.12 -0.11 0.54 39 1 0.00 -0.00 -0.01 0.02 -0.06 -0.06 -0.08 0.27 0.26 40 1 0.00 -0.00 -0.02 -0.04 -0.00 0.15 0.05 0.06 -0.24 41 1 0.00 -0.02 -0.01 -0.05 0.21 0.14 0.07 -0.27 -0.20 42 1 0.03 0.01 0.01 -0.01 0.01 -0.01 0.09 -0.02 -0.00 43 1 -0.18 0.03 0.20 0.01 -0.02 -0.01 0.15 -0.01 -0.14 91 92 93 A A A Frequencies -- 1340.8054 1353.9008 1361.3327 Red. masses -- 3.0007 4.6781 2.3674 Frc consts -- 3.1783 5.0524 2.5849 IR Inten -- 12.1261 23.3224 38.6624 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.01 0.01 4 8 0.01 -0.00 -0.00 -0.03 0.02 -0.01 0.00 0.01 -0.00 5 1 -0.01 0.06 0.01 0.05 -0.35 -0.04 -0.00 0.03 -0.00 6 7 0.00 0.01 -0.01 -0.02 -0.03 0.09 -0.03 -0.03 0.12 7 7 0.00 0.00 -0.01 -0.01 -0.04 0.04 -0.01 -0.05 0.03 8 7 0.00 -0.01 0.01 0.01 0.06 -0.11 0.02 0.05 -0.15 9 7 -0.03 0.01 0.09 0.00 0.00 -0.01 -0.01 0.02 0.02 10 7 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.01 0.00 -0.00 0.03 0.01 -0.01 0.04 0.03 12 6 -0.00 -0.00 0.01 0.02 0.01 -0.08 0.03 0.02 -0.11 13 6 -0.01 0.00 0.00 0.01 -0.02 0.02 0.03 -0.00 0.04 14 6 -0.02 -0.00 0.03 0.07 0.03 0.03 0.00 -0.07 0.04 15 6 -0.01 -0.02 -0.00 -0.03 -0.23 -0.02 0.00 0.07 -0.01 16 6 0.01 -0.00 0.01 0.08 -0.05 0.11 -0.03 0.03 -0.04 17 6 -0.00 0.02 -0.01 -0.09 0.25 -0.11 0.04 -0.08 0.05 18 6 -0.00 -0.02 -0.00 -0.02 -0.18 -0.02 0.01 0.06 0.02 19 6 0.01 -0.00 0.01 0.09 -0.03 0.10 -0.04 0.01 -0.05 20 6 -0.00 0.02 -0.00 -0.03 0.26 -0.07 0.01 -0.09 0.02 21 6 0.01 0.00 -0.04 -0.01 -0.01 0.00 0.01 0.01 -0.03 22 6 0.02 -0.03 -0.08 -0.00 -0.00 0.01 0.01 0.00 -0.04 23 6 0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 24 6 0.00 0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.02 25 6 0.00 0.09 -0.05 -0.00 0.01 0.00 0.00 0.05 -0.03 26 6 -0.02 -0.05 0.11 -0.00 0.00 0.00 -0.00 -0.00 0.02 27 6 0.01 -0.10 -0.02 0.00 -0.00 -0.00 0.01 -0.03 -0.02 28 6 0.00 0.28 -0.09 0.00 -0.00 -0.00 0.00 0.02 -0.01 29 6 -0.02 -0.05 0.08 -0.00 -0.00 0.00 -0.01 -0.01 0.04 30 6 0.03 -0.13 -0.08 -0.00 0.00 0.00 0.00 -0.02 -0.01 31 6 -0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.01 0.01 0.01 -0.03 -0.01 0.01 -0.04 0.00 33 1 -0.01 0.01 0.02 0.03 -0.02 -0.13 0.03 0.02 -0.13 34 1 0.01 -0.00 0.01 0.16 -0.06 0.19 -0.03 0.03 -0.04 35 1 0.00 0.02 0.02 0.05 0.00 0.06 -0.00 0.01 -0.01 36 1 -0.04 -0.02 0.15 0.04 0.00 -0.10 -0.08 -0.03 0.26 37 1 -0.03 0.09 0.13 0.00 -0.00 -0.01 -0.00 0.02 0.00 38 1 0.08 0.02 -0.36 -0.00 -0.00 0.01 -0.02 -0.02 0.10 39 1 0.09 -0.38 -0.23 -0.00 0.02 0.01 -0.02 0.08 0.07 40 1 -0.11 -0.13 0.50 0.01 0.00 -0.03 0.02 0.02 -0.09 41 1 -0.07 0.26 0.23 0.00 -0.02 -0.01 0.01 -0.05 -0.04 42 1 0.03 -0.01 0.00 0.02 0.00 -0.14 0.11 0.01 -0.25 43 1 0.08 -0.01 -0.07 -0.43 0.08 0.47 -0.57 0.06 0.58 94 95 96 A A A Frequencies -- 1365.7139 1379.3202 1410.1670 Red. masses -- 2.9632 1.5171 3.4454 Frc consts -- 3.2564 1.7005 4.0368 IR Inten -- 440.1656 20.4748 8.3711 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.18 -0.00 0.02 -0.09 -0.00 0.00 -0.03 -0.01 6 7 -0.01 -0.02 0.05 -0.01 -0.01 0.03 0.03 0.04 -0.14 7 7 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.04 0.09 0.16 8 7 0.02 0.01 -0.07 0.04 0.00 -0.06 0.00 0.14 -0.04 9 7 -0.02 -0.08 0.08 0.01 0.02 -0.03 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.01 -0.00 0.00 0.01 0.05 -0.17 -0.18 12 6 0.01 0.01 -0.03 0.00 0.01 -0.01 -0.05 -0.08 0.23 13 6 -0.04 0.01 0.05 -0.13 0.01 0.10 0.01 -0.04 -0.00 14 6 0.04 -0.02 -0.02 0.01 -0.02 -0.04 0.01 -0.02 0.02 15 6 0.00 0.04 0.00 -0.02 -0.03 -0.01 0.00 -0.00 -0.00 16 6 -0.02 -0.01 -0.02 0.01 0.02 0.01 -0.01 0.00 -0.01 17 6 0.01 -0.01 0.01 0.01 0.01 0.01 0.00 -0.00 0.01 18 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.02 20 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.04 -0.00 0.01 0.01 0.00 0.00 -0.01 23 6 0.00 -0.09 0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 24 6 0.01 0.22 -0.08 -0.00 -0.06 0.02 -0.00 0.00 0.00 25 6 -0.00 -0.15 0.06 -0.00 0.02 -0.00 0.00 0.00 -0.00 26 6 0.02 0.00 -0.06 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.03 0.10 0.09 0.01 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.03 0.02 -0.13 -0.01 -0.00 0.03 -0.00 -0.00 0.00 30 6 -0.01 0.04 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.00 0.02 0.01 -0.02 0.06 0.04 -0.02 0.38 0.04 33 1 0.02 -0.02 -0.09 0.02 -0.04 -0.09 0.07 -0.44 -0.28 34 1 0.00 -0.01 0.01 0.01 0.02 0.02 0.03 0.00 0.04 35 1 -0.02 -0.01 -0.00 0.03 0.05 0.02 0.01 -0.01 -0.00 36 1 0.05 0.02 -0.19 -0.02 -0.01 0.06 -0.01 -0.01 0.05 37 1 -0.02 -0.05 0.08 0.01 0.00 -0.03 -0.00 0.00 0.00 38 1 0.06 0.04 -0.29 -0.01 0.00 0.02 -0.00 -0.00 0.00 39 1 0.09 -0.35 -0.27 -0.02 0.06 0.04 -0.00 0.00 0.00 40 1 -0.11 -0.09 0.46 0.02 0.02 -0.09 -0.00 0.00 0.00 41 1 -0.06 0.21 0.18 0.01 -0.02 -0.02 -0.00 0.00 0.00 42 1 0.29 -0.04 -0.19 0.64 -0.12 -0.34 0.16 -0.03 -0.40 43 1 0.00 0.07 0.07 0.51 0.12 -0.30 -0.30 0.02 0.29 97 98 99 A A A Frequencies -- 1411.4600 1450.4733 1454.8917 Red. masses -- 3.5277 3.4186 3.1041 Frc consts -- 4.1408 4.2376 3.8712 IR Inten -- 71.7563 262.5891 36.4003 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 -0.02 0.03 0.03 0.03 0.00 0.00 0.00 3 9 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.01 -0.12 0.01 0.00 -0.01 0.04 -0.00 0.02 -0.00 6 7 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.01 0.03 0.03 0.00 -0.00 -0.00 8 7 -0.00 0.01 0.01 0.03 -0.07 -0.07 -0.00 0.01 0.00 9 7 0.00 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.04 -0.04 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.01 -0.01 0.06 0.02 0.00 -0.01 -0.00 13 6 0.01 -0.01 -0.01 0.00 0.04 0.07 -0.01 -0.00 0.00 14 6 0.05 0.03 0.03 -0.00 -0.04 -0.01 -0.01 -0.00 0.01 15 6 -0.15 -0.04 -0.17 0.01 0.15 0.01 0.00 -0.01 0.00 16 6 0.09 0.12 0.10 0.08 -0.04 0.11 0.00 -0.00 0.00 17 6 0.10 -0.07 0.11 -0.11 -0.10 -0.13 -0.01 -0.00 -0.01 18 6 -0.14 -0.15 -0.15 -0.05 0.04 -0.06 0.00 0.01 0.01 19 6 0.06 0.13 0.06 0.17 -0.01 0.19 0.00 -0.00 0.00 20 6 0.06 -0.09 0.08 -0.11 -0.04 -0.12 -0.01 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.04 22 6 -0.01 -0.01 0.03 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.02 -0.02 24 6 -0.00 0.02 -0.00 -0.01 0.01 0.03 -0.01 -0.09 0.07 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.12 -0.06 26 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.05 -0.08 -0.17 27 6 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.04 0.03 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.12 -0.05 29 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.04 -0.09 -0.14 30 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.05 0.05 0.18 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 32 1 0.00 0.01 -0.00 -0.01 0.10 0.03 -0.00 -0.01 -0.00 33 1 0.00 -0.01 0.00 0.03 -0.03 -0.12 -0.00 0.00 0.01 34 1 -0.27 0.16 -0.36 -0.37 -0.03 -0.49 -0.01 -0.00 -0.01 35 1 0.11 0.67 0.22 -0.18 -0.24 -0.16 -0.00 -0.02 -0.01 36 1 0.00 0.01 -0.05 -0.03 -0.00 0.13 -0.03 0.00 0.10 37 1 -0.00 -0.00 0.01 -0.01 0.02 0.04 -0.00 0.05 0.01 38 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 -0.19 0.45 39 1 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.06 -0.38 -0.13 40 1 -0.01 -0.01 0.03 -0.00 0.01 0.01 -0.07 -0.20 0.34 41 1 0.00 -0.01 -0.00 -0.01 0.03 0.02 0.07 -0.42 -0.17 42 1 -0.06 -0.01 0.08 -0.14 0.11 -0.25 0.04 -0.01 -0.03 43 1 -0.03 0.05 0.07 -0.06 -0.32 -0.21 0.02 0.01 -0.01 100 101 102 A A A Frequencies -- 1465.6012 1472.8780 1488.7733 Red. masses -- 2.3243 4.5388 1.4619 Frc consts -- 2.9415 5.8013 1.9091 IR Inten -- 63.9285 507.9690 3.7872 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 0.03 0.01 6 7 0.01 0.03 -0.04 -0.00 -0.00 0.00 -0.01 -0.01 0.03 7 7 0.01 -0.06 -0.05 -0.00 -0.00 -0.00 -0.01 0.04 0.05 8 7 -0.04 0.16 0.12 0.00 0.00 -0.00 0.01 -0.10 -0.08 9 7 0.00 -0.00 -0.00 0.04 0.03 -0.17 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.00 11 6 -0.01 0.04 0.04 -0.00 0.00 0.00 0.01 -0.05 -0.04 12 6 0.01 -0.13 -0.04 0.00 -0.00 0.00 -0.01 0.08 0.02 13 6 -0.03 -0.07 -0.09 -0.00 0.00 0.00 -0.02 0.00 -0.05 14 6 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 -0.02 0.00 0.00 15 6 0.01 0.05 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.03 -0.01 0.04 -0.02 -0.01 -0.02 0.01 0.00 0.01 17 6 -0.04 -0.04 -0.05 0.01 0.04 0.01 -0.01 -0.01 -0.01 18 6 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 19 6 0.05 -0.01 0.06 -0.02 -0.00 -0.02 0.01 -0.00 0.01 20 6 -0.05 -0.01 -0.05 0.02 0.00 0.02 -0.01 0.00 -0.01 21 6 -0.00 0.01 -0.00 0.01 0.02 -0.02 -0.00 -0.01 0.01 22 6 -0.00 0.00 0.01 -0.02 0.00 0.07 0.00 0.00 -0.01 23 6 0.00 -0.01 -0.00 0.04 -0.20 -0.16 0.00 0.00 -0.00 24 6 -0.00 0.01 0.00 -0.10 0.15 0.36 -0.00 -0.01 0.01 25 6 0.00 -0.01 0.00 0.02 -0.05 -0.07 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.02 0.04 -0.07 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.01 0.01 -0.06 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.01 0.00 -0.02 0.01 0.07 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.07 -0.02 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.01 0.02 -0.09 -0.07 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.02 -0.19 -0.06 0.00 -0.00 0.00 -0.01 0.15 0.04 33 1 -0.05 0.02 0.22 0.00 -0.00 -0.00 0.03 -0.01 -0.13 34 1 -0.12 -0.01 -0.16 0.06 -0.01 0.09 -0.02 0.00 -0.03 35 1 -0.06 -0.10 -0.06 0.03 0.04 0.03 -0.01 -0.03 -0.02 36 1 -0.02 -0.00 0.09 -0.01 0.01 0.04 0.01 -0.00 -0.01 37 1 -0.00 0.00 0.01 -0.13 0.25 0.49 -0.00 0.00 0.00 38 1 0.00 0.01 -0.01 -0.05 -0.00 0.20 -0.00 -0.00 0.01 39 1 -0.00 0.02 0.01 -0.08 0.23 0.24 -0.00 -0.00 0.00 40 1 0.00 0.01 -0.00 -0.07 0.03 0.27 -0.00 -0.00 0.01 41 1 -0.00 0.02 0.01 -0.07 0.26 0.20 0.00 -0.00 -0.00 42 1 0.51 -0.22 0.13 0.02 -0.00 -0.00 0.17 -0.14 0.72 43 1 0.08 0.52 0.36 -0.00 0.01 0.00 0.16 0.51 0.26 103 104 105 A A A Frequencies -- 1545.1960 1556.2629 1558.3766 Red. masses -- 4.2944 6.3012 3.8078 Frc consts -- 6.0412 8.9916 5.4484 IR Inten -- 49.5842 789.7808 381.0832 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 5 1 0.01 -0.05 0.01 -0.00 0.02 0.00 -0.00 0.01 -0.01 6 7 0.01 -0.01 -0.03 -0.01 0.01 0.03 -0.02 0.03 0.07 7 7 0.00 -0.02 -0.02 -0.01 0.02 0.02 -0.01 0.04 0.03 8 7 -0.00 0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 0.04 9 7 -0.00 0.04 0.00 -0.00 0.01 0.01 -0.01 -0.03 0.03 10 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.02 11 6 -0.01 0.04 0.03 0.01 -0.05 -0.04 0.02 -0.09 -0.07 12 6 -0.01 0.00 0.03 0.01 -0.02 -0.05 0.03 -0.03 -0.11 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 14 6 0.04 0.01 -0.05 -0.01 -0.04 -0.03 -0.01 0.01 0.03 15 6 -0.04 -0.07 -0.04 0.10 0.31 0.10 -0.03 -0.09 -0.02 16 6 0.01 0.05 0.01 -0.07 -0.16 -0.08 0.03 0.04 0.03 17 6 0.01 -0.10 0.02 -0.00 0.31 -0.02 -0.01 -0.08 -0.00 18 6 0.00 0.07 0.01 -0.06 -0.28 -0.08 0.02 0.08 0.03 19 6 0.01 -0.02 0.02 0.03 0.09 0.03 -0.02 -0.02 -0.02 20 6 -0.01 0.07 -0.02 -0.01 -0.23 0.02 0.01 0.06 -0.00 21 6 -0.09 -0.10 0.28 -0.02 -0.01 0.05 0.05 0.05 -0.15 22 6 0.08 0.08 -0.27 0.01 0.02 -0.04 -0.04 -0.05 0.15 23 6 -0.01 0.04 0.02 -0.01 0.05 0.04 -0.00 0.02 0.01 24 6 -0.01 -0.11 0.03 0.02 -0.08 -0.07 0.04 0.01 -0.15 25 6 -0.02 0.04 0.09 -0.03 0.05 0.10 -0.04 0.09 0.14 26 6 0.02 0.04 -0.11 0.01 0.03 -0.07 0.01 0.03 -0.06 27 6 0.01 -0.10 -0.02 0.01 -0.07 -0.03 0.02 -0.08 -0.06 28 6 -0.02 0.07 0.08 -0.02 0.03 0.08 -0.03 -0.00 0.14 29 6 0.02 0.03 -0.07 0.02 0.03 -0.08 0.03 0.07 -0.14 30 6 0.01 -0.07 -0.02 0.01 -0.07 -0.02 0.02 -0.12 -0.03 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 32 1 0.01 -0.09 -0.03 -0.01 0.12 0.03 -0.03 0.22 0.07 33 1 0.01 -0.05 -0.04 -0.02 0.07 0.08 -0.04 0.14 0.15 34 1 -0.04 0.06 -0.06 0.10 -0.19 0.18 -0.03 0.05 -0.05 35 1 -0.04 -0.05 -0.05 0.10 0.25 0.21 -0.02 -0.08 -0.06 36 1 0.14 -0.03 -0.46 -0.00 0.00 -0.02 -0.07 0.01 0.22 37 1 0.01 0.02 -0.01 0.02 -0.04 -0.10 0.03 -0.07 -0.12 38 1 -0.09 -0.03 0.39 -0.07 -0.02 0.29 -0.07 -0.02 0.32 39 1 -0.07 0.20 0.23 -0.06 0.17 0.17 -0.07 0.25 0.21 40 1 -0.07 -0.03 0.29 -0.06 -0.02 0.25 -0.10 -0.02 0.40 41 1 -0.06 0.18 0.19 -0.05 0.16 0.17 -0.09 0.26 0.28 42 1 -0.06 0.02 -0.03 0.07 -0.02 0.01 -0.01 0.01 -0.03 43 1 -0.05 -0.04 0.01 0.00 0.04 0.02 0.05 -0.04 -0.07 106 107 108 A A A Frequencies -- 1561.0240 1606.4843 1626.6835 Red. masses -- 4.0040 6.5172 7.6286 Frc consts -- 5.7487 9.9097 11.8933 IR Inten -- 45.1166 0.4581 139.9620 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.06 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.10 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.02 -0.12 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.02 0.01 -0.00 0.03 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.05 0.20 0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.07 0.09 0.26 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.00 0.03 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.12 0.04 -0.13 16 6 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.26 -0.07 0.32 17 6 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.20 0.16 -0.25 18 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.14 0.05 0.15 19 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.23 0.04 -0.26 20 6 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.14 -0.20 0.18 21 6 0.03 0.03 -0.10 -0.02 -0.02 0.05 -0.02 -0.01 0.05 22 6 -0.03 -0.03 0.09 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.02 0.00 -0.08 -0.01 -0.09 0.06 -0.00 0.00 0.01 25 6 -0.02 0.04 0.06 0.01 0.34 -0.15 0.00 0.00 -0.01 26 6 0.00 0.01 -0.02 -0.03 -0.19 0.17 -0.00 -0.00 0.00 27 6 0.01 -0.03 -0.02 -0.03 0.26 0.05 -0.00 0.00 0.00 28 6 -0.01 -0.01 0.06 0.00 -0.32 0.09 0.00 -0.00 0.00 29 6 0.01 0.03 -0.06 0.02 0.16 -0.14 0.00 0.00 -0.00 30 6 0.01 -0.05 -0.01 0.02 -0.23 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.06 -0.52 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.10 -0.35 -0.39 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.34 -0.06 -0.43 35 1 0.01 0.00 0.01 0.00 0.01 0.00 0.01 -0.26 0.04 36 1 -0.05 0.01 0.15 0.02 -0.00 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.03 -0.01 0.13 0.10 -0.12 -0.37 0.00 -0.00 -0.01 39 1 -0.03 0.10 0.08 0.10 -0.20 -0.35 0.00 -0.00 -0.01 40 1 -0.04 -0.01 0.17 -0.07 0.10 0.24 -0.00 0.00 0.00 41 1 -0.04 0.11 0.12 -0.07 0.08 0.25 -0.00 -0.00 0.00 42 1 0.03 -0.03 0.08 -0.00 0.00 -0.00 -0.05 0.01 -0.02 43 1 -0.03 0.10 0.13 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1660.3267 2342.1088 3105.1883 Red. masses -- 5.6737 12.6837 1.0656 Frc consts -- 9.2152 40.9930 6.0536 IR Inten -- 36.4513 180.0338 10.8889 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.01 0.14 -0.20 -0.53 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.07 0.02 0.29 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.23 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.00 0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.33 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.34 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.34 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.37 0.04 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.52 0.59 112 113 114 A A A Frequencies -- 3155.1323 3198.0002 3212.8777 Red. masses -- 1.0883 1.1018 1.0884 Frc consts -- 6.3829 6.6390 6.6197 IR Inten -- 208.7435 0.5456 7.0186 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.05 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.04 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.64 -0.47 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.09 0.78 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.38 0.45 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.08 0.01 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.03 42 1 -0.00 -0.00 -0.00 0.21 0.89 0.12 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.19 0.20 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3218.5635 3227.1272 3233.2126 Red. masses -- 1.0903 1.0957 1.0886 Frc consts -- 6.6543 6.7229 6.7050 IR Inten -- 2.9536 12.9590 17.5474 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.01 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.01 0.04 -0.05 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.08 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.36 -0.01 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.92 0.10 37 1 0.00 0.00 -0.00 0.01 0.04 -0.03 -0.00 -0.01 0.00 38 1 0.01 -0.06 -0.01 0.07 -0.59 -0.08 0.00 -0.00 -0.00 39 1 0.01 0.05 -0.06 -0.11 -0.51 0.60 -0.00 -0.00 0.00 40 1 -0.10 0.90 0.14 0.00 -0.01 -0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.24 0.29 -0.01 -0.05 0.06 -0.00 -0.01 0.01 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3233.5561 3235.9029 3267.4445 Red. masses -- 1.0903 1.0943 1.0968 Frc consts -- 6.7169 6.7511 6.8994 IR Inten -- 0.7838 1.5966 6.3354 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 -0.42 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.07 0.05 34 1 0.02 0.93 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 0.36 0.04 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.04 0.01 -0.00 0.00 0.00 39 1 0.00 0.00 -0.00 0.01 0.04 -0.05 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.04 -0.37 -0.06 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.12 -0.58 0.70 -0.00 -0.00 0.00 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3276.3180 3289.0781 3783.4455 Red. masses -- 1.0936 1.0994 1.0663 Frc consts -- 6.9161 7.0073 8.9929 IR Inten -- 21.5582 0.8120 44.5490 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.04 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.80 -0.57 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.08 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5824.05176******************** X -0.20647 -0.68265 0.70097 Y 0.01553 0.71403 0.69994 Z 0.97833 -0.15541 0.13682 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01487 0.00277 0.00262 Rotational constants (GHZ): 0.30988 0.05780 0.05463 Zero-point vibrational energy 795435.3 (Joules/Mol) 190.11359 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.30 24.43 40.87 46.54 61.35 (Kelvin) 63.93 83.34 89.91 124.32 151.14 185.85 200.59 221.56 236.59 250.79 274.97 318.46 343.80 392.57 407.49 419.14 448.72 492.98 511.72 535.31 564.35 575.10 586.84 640.36 646.22 661.02 693.36 705.16 771.29 777.21 797.47 812.00 815.99 832.40 847.12 860.22 908.42 933.61 948.31 950.42 966.71 994.91 999.38 1066.27 1067.96 1100.20 1131.20 1144.58 1167.82 1217.10 1219.39 1229.98 1236.34 1243.68 1255.33 1280.71 1290.47 1290.75 1329.44 1348.84 1399.02 1404.05 1429.30 1438.04 1469.66 1477.15 1487.25 1489.24 1571.71 1651.37 1671.07 1678.91 1694.72 1737.86 1743.13 1769.50 1776.76 1781.19 1786.66 1808.83 1826.28 1871.37 1893.39 1901.56 1913.65 1929.12 1947.96 1958.65 1964.96 1984.53 2028.92 2030.78 2086.91 2093.26 2108.67 2119.14 2142.01 2223.19 2239.12 2242.16 2245.97 2311.37 2340.43 2388.84 3369.77 4467.67 4539.53 4601.21 4622.61 4630.79 4643.12 4651.87 4652.37 4655.74 4701.12 4713.89 4732.25 5443.53 Zero-point correction= 0.302965 (Hartree/Particle) Thermal correction to Energy= 0.328123 Thermal correction to Enthalpy= 0.329067 Thermal correction to Gibbs Free Energy= 0.243721 Sum of electronic and zero-point Energies= -1754.443376 Sum of electronic and thermal Energies= -1754.418218 Sum of electronic and thermal Enthalpies= -1754.417274 Sum of electronic and thermal Free Energies= -1754.502619 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.900 96.068 179.624 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.039 Vibrational 204.123 90.107 98.582 Vibration 1 0.593 1.986 7.327 Vibration 2 0.593 1.986 6.959 Vibration 3 0.593 1.984 5.938 Vibration 4 0.594 1.983 5.680 Vibration 5 0.595 1.980 5.132 Vibration 6 0.595 1.980 5.051 Vibration 7 0.596 1.974 4.527 Vibration 8 0.597 1.972 4.377 Vibration 9 0.601 1.959 3.740 Vibration 10 0.605 1.945 3.358 Vibration 11 0.612 1.924 2.958 Vibration 12 0.615 1.914 2.812 Vibration 13 0.620 1.898 2.622 Vibration 14 0.623 1.886 2.498 Vibration 15 0.627 1.874 2.388 Vibration 16 0.634 1.852 2.217 Vibration 17 0.648 1.809 1.948 Vibration 18 0.657 1.781 1.811 Vibration 19 0.676 1.723 1.578 Vibration 20 0.682 1.705 1.514 Vibration 21 0.687 1.690 1.466 Vibration 22 0.700 1.651 1.352 Vibration 23 0.722 1.590 1.200 Vibration 24 0.731 1.564 1.141 Vibration 25 0.744 1.530 1.071 Vibration 26 0.760 1.487 0.992 Vibration 27 0.766 1.471 0.964 Vibration 28 0.772 1.453 0.934 Vibration 29 0.804 1.372 0.811 Vibration 30 0.808 1.363 0.798 Vibration 31 0.817 1.340 0.768 Vibration 32 0.838 1.290 0.705 Vibration 33 0.846 1.272 0.683 Vibration 34 0.891 1.170 0.574 Vibration 35 0.895 1.161 0.565 Vibration 36 0.910 1.130 0.535 Vibration 37 0.920 1.108 0.515 Vibration 38 0.923 1.102 0.510 Vibration 39 0.935 1.078 0.488 Vibration 40 0.946 1.056 0.469 Vibration 41 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.787097-112 -112.103972 -258.128934 Total V=0 0.177937D+28 27.250267 62.746059 Vib (Bot) 0.835289-128 -128.078163 -294.910869 Vib (Bot) 1 0.146818D+02 1.166778 2.686605 Vib (Bot) 2 0.121997D+02 1.086349 2.501411 Vib (Bot) 3 0.728889D+01 0.862661 1.986351 Vib (Bot) 4 0.639965D+01 0.806156 1.856243 Vib (Bot) 5 0.485106D+01 0.685837 1.579197 Vib (Bot) 6 0.465468D+01 0.667890 1.537873 Vib (Bot) 7 0.356598D+01 0.552179 1.271438 Vib (Bot) 8 0.330369D+01 0.519000 1.195041 Vib (Bot) 9 0.238101D+01 0.376761 0.867525 Vib (Bot) 10 0.195174D+01 0.290421 0.668720 Vib (Bot) 11 0.157859D+01 0.198269 0.456532 Vib (Bot) 12 0.145869D+01 0.163964 0.377540 Vib (Bot) 13 0.131520D+01 0.118993 0.273992 Vib (Bot) 14 0.122772D+01 0.089099 0.205159 Vib (Bot) 15 0.115449D+01 0.062390 0.143657 Vib (Bot) 16 0.104680D+01 0.019862 0.045735 Vib (Bot) 17 0.893165D+00 -0.049068 -0.112984 Vib (Bot) 18 0.820963D+00 -0.085677 -0.197278 Vib (Bot) 19 0.707279D+00 -0.150409 -0.346330 Vib (Bot) 20 0.677693D+00 -0.168967 -0.389061 Vib (Bot) 21 0.655973D+00 -0.183114 -0.421635 Vib (Bot) 22 0.605640D+00 -0.217785 -0.501470 Vib (Bot) 23 0.541017D+00 -0.266789 -0.614305 Vib (Bot) 24 0.516829D+00 -0.286653 -0.660043 Vib (Bot) 25 0.488641D+00 -0.311010 -0.716128 Vib (Bot) 26 0.456972D+00 -0.340110 -0.783132 Vib (Bot) 27 0.445999D+00 -0.350666 -0.807438 Vib (Bot) 28 0.434452D+00 -0.362058 -0.833670 Vib (Bot) 29 0.386840D+00 -0.412469 -0.949745 Vib (Bot) 30 0.382075D+00 -0.417852 -0.962139 Vib (Bot) 31 0.370384D+00 -0.431348 -0.993215 Vib (Bot) 32 0.346478D+00 -0.460324 -1.059936 Vib (Bot) 33 0.338272D+00 -0.470734 -1.083905 Vib (Bot) 34 0.296641D+00 -0.527768 -1.215231 Vib (Bot) 35 0.293244D+00 -0.532771 -1.226750 Vib (Bot) 36 0.281974D+00 -0.549790 -1.265939 Vib (Bot) 37 0.274221D+00 -0.561899 -1.293820 Vib (Bot) 38 0.272138D+00 -0.565210 -1.301445 Vib (Bot) 39 0.263770D+00 -0.578775 -1.332679 Vib (Bot) 40 0.256532D+00 -0.590858 -1.360501 Vib (Bot) 41 0.250291D+00 -0.601554 -1.385130 Vib (V=0) 0.188832D+12 11.276076 25.964124 Vib (V=0) 1 0.151903D+02 1.181565 2.720655 Vib (V=0) 2 0.127099D+02 1.104144 2.542384 Vib (V=0) 3 0.780601D+01 0.892429 2.054895 Vib (V=0) 4 0.691915D+01 0.840053 1.934293 Vib (V=0) 5 0.537676D+01 0.730520 1.682086 Vib (V=0) 6 0.518146D+01 0.714452 1.645086 Vib (V=0) 7 0.410086D+01 0.612875 1.411197 Vib (V=0) 8 0.384131D+01 0.584480 1.345815 Vib (V=0) 9 0.293294D+01 0.467304 1.076006 Vib (V=0) 10 0.251477D+01 0.400497 0.922180 Vib (V=0) 11 0.215588D+01 0.333625 0.768200 Vib (V=0) 12 0.204201D+01 0.310057 0.713933 Vib (V=0) 13 0.190704D+01 0.280360 0.645553 Vib (V=0) 14 0.182563D+01 0.261413 0.601925 Vib (V=0) 15 0.175811D+01 0.245046 0.564240 Vib (V=0) 16 0.166008D+01 0.220129 0.506865 Vib (V=0) 17 0.152359D+01 0.182869 0.421072 Vib (V=0) 18 0.146124D+01 0.164721 0.379284 Vib (V=0) 19 0.136617D+01 0.135503 0.312008 Vib (V=0) 20 0.134218D+01 0.127811 0.294295 Vib (V=0) 21 0.132480D+01 0.122151 0.281264 Vib (V=0) 22 0.128537D+01 0.109027 0.251044 Vib (V=0) 23 0.123668D+01 0.092258 0.212431 Vib (V=0) 24 0.121911D+01 0.086041 0.198117 Vib (V=0) 25 0.119912D+01 0.078863 0.181589 Vib (V=0) 26 0.117737D+01 0.070911 0.163279 Vib (V=0) 27 0.117001D+01 0.068190 0.157014 Vib (V=0) 28 0.116238D+01 0.065348 0.150470 Vib (V=0) 29 0.113217D+01 0.053913 0.124140 Vib (V=0) 30 0.112927D+01 0.052798 0.121572 Vib (V=0) 31 0.112224D+01 0.050086 0.115328 Vib (V=0) 32 0.110831D+01 0.044663 0.102841 Vib (V=0) 33 0.110368D+01 0.042843 0.098649 Vib (V=0) 34 0.108137D+01 0.033976 0.078233 Vib (V=0) 35 0.107965D+01 0.033282 0.076635 Vib (V=0) 36 0.107403D+01 0.031016 0.071417 Vib (V=0) 37 0.107026D+01 0.029490 0.067902 Vib (V=0) 38 0.106926D+01 0.029084 0.066969 Vib (V=0) 39 0.106531D+01 0.027476 0.063265 Vib (V=0) 40 0.106197D+01 0.026112 0.060124 Vib (V=0) 41 0.105915D+01 0.024956 0.057464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277453D+08 7.443189 17.138576 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 -0.000000083 -0.000000190 2 9 -0.000000671 0.000000791 0.000000291 3 9 0.000000091 0.000000079 0.000000126 4 8 -0.000000423 0.000000092 -0.000000201 5 1 -0.000000485 0.000000214 -0.000000102 6 7 -0.000000823 0.000000058 -0.000000489 7 7 -0.000000448 0.000000012 -0.000000297 8 7 -0.000000462 -0.000000050 -0.000000325 9 7 0.000000222 -0.000000074 0.000000093 10 7 0.000001278 -0.000000466 0.000000396 11 6 -0.000000667 0.000000030 -0.000000385 12 6 -0.000000676 -0.000000036 -0.000000485 13 6 -0.000000259 -0.000000115 -0.000000266 14 6 -0.000000231 0.000000053 -0.000000161 15 6 -0.000000283 0.000000278 0.000000053 16 6 -0.000000463 0.000000431 0.000000108 17 6 -0.000000467 0.000000649 0.000000252 18 6 -0.000000264 0.000000692 0.000000412 19 6 -0.000000129 0.000000260 0.000000306 20 6 -0.000000129 0.000000326 0.000000147 21 6 -0.000000003 0.000000006 -0.000000058 22 6 0.000000012 -0.000000103 -0.000000027 23 6 0.000000012 -0.000000137 -0.000000108 24 6 0.000000232 -0.000000214 0.000000018 25 6 0.000000463 -0.000000235 0.000000076 26 6 0.000000473 -0.000000295 0.000000020 27 6 0.000000684 -0.000000375 0.000000104 28 6 0.000000884 -0.000000357 0.000000250 29 6 0.000000878 -0.000000279 0.000000284 30 6 0.000000669 -0.000000240 0.000000208 31 6 0.000001097 -0.000000408 0.000000348 32 1 -0.000000724 0.000000103 -0.000000363 33 1 -0.000000735 -0.000000065 -0.000000520 34 1 -0.000000610 0.000000445 0.000000015 35 1 -0.000000306 0.000000748 0.000000503 36 1 0.000000132 0.000000010 0.000000074 37 1 -0.000000022 -0.000000176 -0.000000189 38 1 0.000000318 -0.000000296 -0.000000069 39 1 0.000000690 -0.000000408 0.000000076 40 1 0.000001029 -0.000000280 0.000000401 41 1 0.000000653 -0.000000177 0.000000255 42 1 -0.000000098 -0.000000154 -0.000000207 43 1 -0.000000243 -0.000000255 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001278 RMS 0.000000399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000117 RMS 0.000000015 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00067 0.00272 0.00376 0.00513 0.00671 Eigenvalues --- 0.00778 0.01105 0.01312 0.01506 0.01574 Eigenvalues --- 0.01652 0.01674 0.01744 0.01844 0.01870 Eigenvalues --- 0.02058 0.02082 0.02303 0.02312 0.02340 Eigenvalues --- 0.02441 0.02612 0.02649 0.02712 0.02736 Eigenvalues --- 0.02765 0.02870 0.03089 0.03257 0.03475 Eigenvalues --- 0.03698 0.04262 0.04334 0.04671 0.05183 Eigenvalues --- 0.05720 0.05792 0.06414 0.06444 0.07130 Eigenvalues --- 0.07255 0.07842 0.08343 0.09866 0.10776 Eigenvalues --- 0.10957 0.11104 0.11388 0.11468 0.11765 Eigenvalues --- 0.11905 0.11983 0.12055 0.12614 0.12875 Eigenvalues --- 0.13241 0.15124 0.15666 0.15733 0.16067 Eigenvalues --- 0.17598 0.17750 0.17877 0.18213 0.19177 Eigenvalues --- 0.19466 0.19568 0.19850 0.20315 0.21182 Eigenvalues --- 0.21865 0.22571 0.23292 0.23550 0.24902 Eigenvalues --- 0.25973 0.26972 0.27218 0.27474 0.28705 Eigenvalues --- 0.29575 0.30785 0.31416 0.33592 0.33612 Eigenvalues --- 0.34506 0.34836 0.35022 0.35583 0.36095 Eigenvalues --- 0.36356 0.36490 0.36845 0.36859 0.37099 Eigenvalues --- 0.37173 0.37346 0.37367 0.37827 0.37987 Eigenvalues --- 0.38142 0.38444 0.38769 0.40554 0.41886 Eigenvalues --- 0.42276 0.42412 0.43073 0.43699 0.45255 Eigenvalues --- 0.45976 0.45986 0.46753 0.47898 0.49423 Eigenvalues --- 0.50682 0.51506 0.51613 0.51846 0.52630 Eigenvalues --- 0.54913 0.60518 1.24011 Angle between quadratic step and forces= 82.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38335 0.00000 0.00000 0.00000 0.00000 3.38335 R2 3.21036 0.00000 0.00000 0.00000 0.00000 3.21036 R3 2.56078 -0.00000 0.00000 -0.00000 -0.00000 2.56078 R4 2.60925 0.00000 0.00000 -0.00000 -0.00000 2.60925 R5 1.83134 0.00000 0.00000 0.00000 0.00000 1.83134 R6 2.68312 0.00000 0.00000 0.00000 0.00000 2.68312 R7 2.57955 -0.00000 0.00000 -0.00000 -0.00000 2.57955 R8 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R9 2.57722 0.00000 0.00000 0.00000 0.00000 2.57722 R10 2.50193 0.00000 0.00000 0.00000 0.00000 2.50193 R11 2.55605 0.00000 0.00000 0.00000 0.00000 2.55605 R12 2.73876 0.00000 0.00000 0.00000 0.00000 2.73876 R13 2.54199 0.00000 0.00000 0.00000 0.00000 2.54199 R14 2.54225 0.00000 0.00000 0.00000 0.00000 2.54225 R15 2.19916 0.00000 0.00000 0.00000 0.00000 2.19916 R16 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R17 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R18 2.94602 -0.00000 0.00000 0.00000 0.00000 2.94602 R19 2.05454 0.00000 0.00000 0.00000 0.00000 2.05454 R20 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R21 2.97338 0.00000 0.00000 -0.00000 -0.00000 2.97338 R22 2.80556 0.00000 0.00000 0.00000 0.00000 2.80556 R23 2.64847 -0.00000 0.00000 -0.00000 -0.00000 2.64847 R24 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R25 2.62720 0.00000 0.00000 0.00000 0.00000 2.62720 R26 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 R27 2.64458 -0.00000 0.00000 -0.00000 -0.00000 2.64458 R28 2.61535 -0.00000 0.00000 -0.00000 -0.00000 2.61535 R29 2.05778 -0.00000 0.00000 -0.00000 -0.00000 2.05778 R30 2.58733 -0.00000 0.00000 -0.00000 -0.00000 2.58733 R31 2.61602 0.00000 0.00000 0.00000 0.00000 2.61602 R32 2.04844 0.00000 0.00000 0.00000 0.00000 2.04845 R33 2.65458 -0.00000 0.00000 -0.00000 -0.00000 2.65458 R34 2.04216 -0.00000 0.00000 -0.00000 -0.00000 2.04216 R35 2.78917 -0.00000 0.00000 -0.00000 -0.00000 2.78917 R36 2.65564 -0.00000 0.00000 -0.00000 -0.00000 2.65564 R37 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65680 R38 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R39 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R42 2.65631 0.00000 0.00000 0.00000 0.00000 2.65631 R43 2.70779 0.00000 0.00000 0.00000 0.00000 2.70779 R44 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R45 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R46 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 A1 1.55041 0.00000 0.00000 -0.00000 -0.00000 1.55041 A2 1.90652 -0.00000 0.00000 -0.00000 -0.00000 1.90652 A3 1.78904 0.00000 0.00000 0.00000 0.00000 1.78904 A4 1.78509 -0.00000 0.00000 -0.00000 -0.00000 1.78509 A5 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A6 2.11190 0.00000 0.00000 0.00000 0.00000 2.11190 A7 2.25967 0.00000 0.00000 -0.00000 -0.00000 2.25967 A8 1.96456 -0.00000 0.00000 -0.00000 -0.00000 1.96456 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.15019 -0.00000 0.00000 0.00000 0.00000 2.15019 A11 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A12 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A13 2.21395 0.00000 0.00000 0.00000 0.00000 2.21395 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96875 -0.00000 0.00000 0.00000 0.00000 1.96875 A16 1.87594 0.00000 0.00000 0.00000 0.00000 1.87594 A17 1.90512 -0.00000 0.00000 -0.00000 -0.00000 1.90512 A18 1.91717 -0.00000 0.00000 -0.00000 -0.00000 1.91717 A19 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A20 1.91392 0.00000 0.00000 -0.00000 -0.00000 1.91392 A21 1.83141 -0.00000 0.00000 -0.00000 -0.00000 1.83141 A22 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A23 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A24 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A25 1.93059 0.00000 0.00000 -0.00000 -0.00000 1.93059 A26 1.86302 -0.00000 0.00000 0.00000 0.00000 1.86302 A27 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A28 2.12480 -0.00000 0.00000 -0.00000 -0.00000 2.12480 A29 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 A30 2.07732 -0.00000 0.00000 0.00000 0.00000 2.07732 A31 2.13391 0.00000 0.00000 -0.00000 -0.00000 2.13391 A32 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A33 2.06394 0.00000 0.00000 -0.00000 -0.00000 2.06394 A34 2.08807 -0.00000 0.00000 -0.00000 -0.00000 2.08807 A35 2.12993 0.00000 0.00000 0.00000 0.00000 2.12993 A36 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 A37 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A38 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A39 2.09576 0.00000 0.00000 0.00000 0.00000 2.09576 A40 2.05274 0.00000 0.00000 0.00000 0.00000 2.05274 A41 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A42 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A43 2.23831 0.00000 0.00000 -0.00000 -0.00000 2.23831 A44 2.03624 -0.00000 0.00000 0.00000 0.00000 2.03624 A45 2.00864 -0.00000 0.00000 -0.00000 -0.00000 2.00864 A46 1.96083 -0.00000 0.00000 -0.00000 -0.00000 1.96083 A47 2.19311 0.00000 0.00000 -0.00000 -0.00000 2.19311 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95159 0.00000 0.00000 -0.00000 -0.00000 1.95159 A50 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A51 2.23271 -0.00000 0.00000 -0.00000 -0.00000 2.23271 A52 1.99733 0.00000 0.00000 0.00000 0.00000 1.99733 A53 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12282 0.00000 0.00000 -0.00000 -0.00000 2.12282 A56 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A57 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A58 2.10726 0.00000 0.00000 -0.00000 -0.00000 2.10726 A59 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A60 2.06886 -0.00000 0.00000 0.00000 0.00000 2.06886 A61 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A62 2.09881 0.00000 0.00000 0.00000 0.00000 2.09881 A63 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A64 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A65 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A66 2.09614 0.00000 0.00000 -0.00000 -0.00000 2.09614 A67 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A70 2.10743 0.00000 0.00000 -0.00000 -0.00000 2.10743 A71 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A72 2.09670 -0.00000 0.00000 0.00000 0.00000 2.09670 A73 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A74 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D1 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D2 3.08805 -0.00000 0.00000 -0.00000 -0.00000 3.08805 D3 0.00059 0.00000 0.00000 -0.00000 -0.00000 0.00059 D4 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D5 -2.91137 -0.00000 0.00000 -0.00000 -0.00000 -2.91137 D6 -0.81329 0.00000 0.00000 -0.00000 -0.00000 -0.81329 D7 1.27648 -0.00000 0.00000 -0.00000 -0.00000 1.27648 D8 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D9 3.13681 -0.00000 0.00000 -0.00000 -0.00000 3.13681 D10 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D11 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D12 -0.00307 -0.00000 0.00000 -0.00000 -0.00000 -0.00307 D13 -3.12048 -0.00000 0.00000 -0.00000 -0.00000 -3.12048 D14 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D15 -3.13414 0.00000 0.00000 0.00000 0.00000 -3.13414 D16 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D17 -3.13607 0.00000 0.00000 -0.00000 -0.00000 -3.13607 D18 3.11961 0.00000 0.00000 0.00000 0.00000 3.11961 D19 -0.02132 0.00000 0.00000 -0.00000 -0.00000 -0.02132 D20 1.79296 0.00000 0.00000 -0.00000 -0.00000 1.79296 D21 -0.32295 -0.00000 0.00000 -0.00000 -0.00000 -0.32295 D22 -2.39761 -0.00000 0.00000 -0.00000 -0.00000 -2.39761 D23 -1.31911 0.00000 0.00000 -0.00000 -0.00000 -1.31911 D24 2.84816 -0.00000 0.00000 -0.00000 -0.00000 2.84816 D25 0.77350 -0.00000 0.00000 -0.00000 -0.00000 0.77350 D26 0.01024 0.00000 0.00000 0.00000 0.00000 0.01024 D27 -3.08598 0.00000 0.00000 0.00000 0.00000 -3.08597 D28 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D29 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D30 1.12751 -0.00000 0.00000 -0.00000 -0.00000 1.12751 D31 -0.98114 -0.00000 0.00000 -0.00000 -0.00000 -0.98114 D32 -3.04424 -0.00000 0.00000 -0.00000 -0.00000 -3.04424 D33 -3.06336 0.00000 0.00000 -0.00000 -0.00000 -3.06336 D34 1.11118 -0.00000 0.00000 -0.00000 -0.00000 1.11118 D35 -0.95192 -0.00000 0.00000 -0.00000 -0.00000 -0.95192 D36 -0.97795 0.00000 0.00000 -0.00000 -0.00000 -0.97795 D37 -3.08660 -0.00000 0.00000 -0.00000 -0.00000 -3.08660 D38 1.13349 -0.00000 0.00000 -0.00000 -0.00000 1.13349 D39 -0.04160 0.00000 0.00000 -0.00000 -0.00000 -0.04160 D40 -3.13025 0.00000 0.00000 0.00000 0.00000 -3.13025 D41 1.99485 0.00000 0.00000 -0.00000 -0.00000 1.99485 D42 -1.09380 0.00000 0.00000 0.00000 0.00000 -1.09380 D43 -2.18464 0.00000 0.00000 -0.00000 -0.00000 -2.18464 D44 1.00990 0.00000 0.00000 0.00000 0.00000 1.00990 D45 0.12300 0.00000 0.00000 0.00000 0.00000 0.12300 D46 -3.01584 0.00000 0.00000 0.00000 0.00000 -3.01584 D47 -1.91342 0.00000 0.00000 0.00000 0.00000 -1.91342 D48 1.23093 0.00000 0.00000 0.00000 0.00000 1.23093 D49 2.26341 0.00000 0.00000 0.00000 0.00000 2.26341 D50 -0.87543 0.00000 0.00000 0.00000 0.00000 -0.87543 D51 -3.11039 0.00000 0.00000 0.00000 0.00000 -3.11039 D52 -0.02581 0.00000 0.00000 0.00000 0.00000 -0.02581 D53 -0.01978 0.00000 0.00000 0.00000 0.00000 -0.01978 D54 3.06479 0.00000 0.00000 0.00000 0.00000 3.06479 D55 0.05325 0.00000 0.00000 -0.00000 -0.00000 0.05325 D56 -3.13073 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D57 -3.03652 0.00000 0.00000 0.00000 0.00000 -3.03652 D58 0.06269 -0.00000 0.00000 -0.00000 -0.00000 0.06269 D59 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13861 D60 -0.05093 -0.00000 0.00000 -0.00000 -0.00000 -0.05093 D61 0.05791 0.00000 0.00000 0.00000 0.00000 0.05791 D62 -3.13760 -0.00000 0.00000 -0.00000 -0.00000 -3.13760 D63 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D64 0.08100 -0.00000 0.00000 -0.00000 -0.00000 0.08100 D65 0.07979 0.00000 0.00000 0.00000 0.00000 0.07979 D66 -3.00595 0.00000 0.00000 0.00000 0.00000 -3.00595 D67 -0.03685 -0.00000 0.00000 -0.00000 -0.00000 -0.03685 D68 3.04624 -0.00000 0.00000 -0.00000 -0.00000 3.04624 D69 3.06427 -0.00000 0.00000 0.00000 0.00000 3.06427 D70 -0.03400 0.00000 0.00000 0.00000 0.00000 -0.03400 D71 0.06694 0.00000 0.00000 -0.00000 -0.00000 0.06694 D72 -3.12631 0.00000 0.00000 -0.00000 -0.00000 -3.12631 D73 -3.07737 0.00000 0.00000 0.00000 0.00000 -3.07737 D74 0.01256 0.00000 0.00000 -0.00000 -0.00000 0.01256 D75 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D76 3.13761 -0.00000 0.00000 -0.00000 -0.00000 3.13761 D77 -3.12978 0.00000 0.00000 0.00000 0.00000 -3.12978 D78 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D79 -3.09283 0.00000 0.00000 0.00002 0.00002 -3.09282 D80 0.04889 0.00000 0.00000 0.00002 0.00002 0.04890 D81 0.05837 0.00000 0.00000 0.00002 0.00002 0.05838 D82 -3.08310 0.00000 0.00000 0.00002 0.00002 -3.08308 D83 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D84 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D85 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D86 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D87 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D88 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D89 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D90 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D91 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D94 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 D95 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D96 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D98 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D99 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D100 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D104 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.861819D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7904 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6989 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3551 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3808 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9691 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4198 -DE/DX = 0.0 ! ! R7 R(6,11) 1.365 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3237 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3638 -DE/DX = 0.0 ! ! R10 R(7,11) 1.324 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3526 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4493 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3452 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3453 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1637 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0797 -DE/DX = 0.0 ! ! R18 R(13,14) 1.559 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0872 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5734 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4846 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3987 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3903 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0826 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3995 -DE/DX = 0.0 ! ! R28 R(18,19) 1.384 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0889 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3692 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3843 -DE/DX = 0.0 ! ! R32 R(21,36) 1.084 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4047 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0807 -DE/DX = 0.0 ! ! R35 R(24,25) 1.476 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4053 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4059 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3888 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0841 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4057 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4329 -DE/DX = 0.0 ! ! R44 R(29,30) 1.388 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0842 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0832 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8322 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2353 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.5044 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2778 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.5097 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0032 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4697 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.561 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2516 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1968 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5504 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4558 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.8502 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.694 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.8009 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.4835 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1551 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.8458 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8727 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6597 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9318 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7681 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0085 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8527 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6146 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.7433 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.189 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7421 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.002 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0216 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2641 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6359 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.255 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6373 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0361 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.2254 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.6212 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0709 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.0781 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.6132 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8978 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.4445 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.2456 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.6678 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0865 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.3472 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6562 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9396 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8178 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2563 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9247 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4387 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1566 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4026 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6287 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.3952 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9761 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.737 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7256 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5369 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8162 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.253 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9308 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9114 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9889 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0997 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8125 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8978 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.2897 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7467 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1214 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1319 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9784 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9914 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3524 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.932 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.034 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6851 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.8092 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.5983 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.1369 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1376 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.726 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2439 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7164 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1757 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.7906 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0226 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5732 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2785 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6837 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.7406 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.2216 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.7292 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.5036 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.3729 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.5795 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.1877 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.3184 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5866 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.8133 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5731 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9198 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.6014 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.2153 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4221 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.5175 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.6658 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.541 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -56.0323 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.849 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.9442 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3835 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3503 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.2967 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.67 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1704 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8629 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.0475 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.7946 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.6308 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.5271 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.6839 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.1582 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.212 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.4787 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.1335 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.5998 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0508 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.3779 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9797 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.5916 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8293 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9182 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.3178 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7711 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.5585 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.6411 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5719 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.2285 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1112 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.537 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5695 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.948 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8355 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.1245 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.3203 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7198 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2948 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7719 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3231 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.154 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2053 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.802 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3452 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.6475 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8729 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.3715 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1198 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6357 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8839 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0567 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.109 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9504 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.043 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9591 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7178 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1983 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0462 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9833 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8701 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1003 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0569 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9718 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9727 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0014 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0215 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9615 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9497 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.429405D+01 0.109144D+02 0.364065D+02 x 0.413588D-01 0.105123D+00 0.350654D+00 y -0.350980D+01 -0.892102D+01 -0.297573D+02 z 0.247356D+01 0.628715D+01 0.209717D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.583115D+03 0.864087D+02 0.961426D+02 aniso 0.859956D+03 0.127432D+03 0.141788D+03 xx 0.216526D+03 0.320859D+02 0.357004D+02 yx -0.577284D+02 -0.855447D+01 -0.951813D+01 yy 0.476743D+03 0.706460D+02 0.786043D+02 zx 0.894450D+01 0.132544D+01 0.147475D+01 zy -0.241659D+03 -0.358102D+02 -0.398442D+02 zz 0.105607D+04 0.156494D+03 0.174123D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.02486362 17.76239624 0.22299288 9 -0.62094727 10.23477118 -9.99758755 9 5.50928031 18.53370281 -10.43420939 8 5.03376652 14.21905532 -3.63884689 1 3.23899897 13.94331495 -3.40098664 7 9.94361156 9.19222870 -7.46073267 7 9.40730903 12.79483694 -9.73090634 7 9.00004442 13.23125083 -7.22376634 7 3.42969743 21.94154331 -2.35176694 7 -0.32214381 34.67863839 3.25540079 6 9.96399331 10.35582909 -9.76283800 6 9.32375657 11.05930186 -5.91561822 6 8.27542666 15.71426810 -6.32356087 6 5.40440749 15.90658837 -5.69165280 6 3.74997068 15.15879534 -8.04635789 6 2.23129233 12.99026190 -7.97236307 6 0.84266119 12.33338862 -10.10365936 6 0.82521609 13.83116583 -12.28315182 6 2.38400053 15.93002111 -12.35412301 6 3.82892991 16.54226721 -10.29703943 6 4.71447251 18.54261566 -5.02343837 6 4.04592778 19.49751661 -2.68148349 6 3.19482902 20.46022744 1.75242886 6 2.96666838 22.51090279 0.08225124 6 2.26412766 25.11195841 0.80366046 6 1.87454597 25.79671605 3.33975463 6 1.20945461 28.25369074 3.97873543 6 0.92257373 30.08149083 2.07428251 6 1.31123036 29.41760153 -0.46819556 6 1.97509574 26.95648834 -1.08651520 6 0.23585643 32.61847252 2.72562642 1 10.41176852 9.38396889 -11.50380201 1 9.08923161 10.94618235 -3.89192766 1 2.17524998 11.75127676 -6.34547237 1 -0.48158000 13.35125394 -13.79855278 1 4.72437437 19.91028004 -6.54840483 1 2.89914271 20.44821333 3.77303450 1 2.09387450 24.42028081 4.84111728 1 0.91375706 28.76599967 5.94003633 1 1.09059573 30.82854532 -1.93733392 1 2.27582411 26.43389015 -3.04274097 1 8.75880496 17.06826845 -7.79127347 1 9.33292833 16.14666256 -4.60419080 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.429405D+01 0.109144D+02 0.364065D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.429405D+01 0.109144D+02 0.364065D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.583115D+03 0.864087D+02 0.961426D+02 aniso 0.859956D+03 0.127432D+03 0.141788D+03 xx 0.215885D+03 0.319909D+02 0.355946D+02 yx -0.314531D+02 -0.466087D+01 -0.518592D+01 yy 0.635931D+03 0.942353D+02 0.104851D+03 zx 0.440125D+02 0.652198D+01 0.725668D+01 zy 0.354020D+03 0.524604D+02 0.583701D+02 zz 0.897528D+03 0.133000D+03 0.147982D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1778288384,5.3292284 586,7.7302263757\F,-0.3524742671,7.4427835724,1.382457367\F,2.91102279 01,10.1778502707,4.8076530215\O,2.6826364856,5.9220339201,5.0152841718 \H,1.7334257756,5.7303459877,4.9776725113\N,5.2478946359,6.0556143426, 1.650986808\N,4.9620643533,8.1344049402,2.5199417344\N,4.7604939708,7. 1819606749,3.4750276192\N,1.8608226328,7.7153695634,8.7560049686\N,-0. 0622024214,9.1632133473,15.9935262021\C,5.2500218422,7.4061323768,1.45 24271193\C,4.9327112731,5.9548633632,2.932706065\C,4.3882169324,7.5476 51732,4.8271082914\C,2.8727575389,7.3253743779,5.1175493636\C,1.983340 601,8.1115092952,4.084757418\C,1.1743829627,7.4143913177,3.1770982683\ C,0.4269950587,8.1323156574,2.2503784587\C,0.4106146064,9.5315770613,2 .2339289153\C,1.2406254558,10.2062511715,3.1121674536\C,2.0173071418,9 .506969823,3.9966755804\C,2.5180547856,7.8381467592,6.4649171397\C,2.1 787576552,7.1145251986,7.5952426835\C,1.7535458044,5.487968049,9.36756 52535\C,1.6297234402,6.8349350336,9.7465883778\C,1.268529091,7.3140043 022,11.0951094078\C,1.0771195814,6.424793264,12.1663473048\C,0.7349404 421,6.8956897921,13.4272316236\C,0.5782632953,8.2758869031,13.63874001 74\C,0.7692059394,9.1742186366,12.5745870226\C,1.1108307273,8.69312064 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